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comparison data/AminoAcids.sdf @ 0:4816e4a8ae95 draft default tip

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author deepakjadmin
date Wed, 20 Jan 2016 09:23:18 -0500
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-1:000000000000 0:4816e4a8ae95
1 Ala
2 MayaChem07151112042D
3
4 6 5 0 0 0 0 0 0 0 0999 V2000
5 0.0000 2.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6 1.2124 1.3999 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
7 2.4249 2.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8 3.6373 1.3999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9 2.4249 3.4998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10 1.2124 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11 2 1 1 0 0 0 0
12 3 2 1 0 0 0 0
13 4 3 1 0 0 0 0
14 3 5 2 0 0 0 0
15 2 6 1 0 0 0 0
16 M END
17 > <AminoAcid>
18 Alanine
19
20 > <ThreeLetterCode>
21 Ala
22
23 > <OneLetterCode>
24 A
25
26 > <MolecularWeight>
27 89.09318
28
29 > <MolecularFormula>
30 C3H7NO2
31
32 > <DNACodons>
33 GCT, GCC, GCA, GCG
34
35 > <RNACodons>
36 GCA, GCC, GCG, GCU
37
38 > <LinearStructure>
39 CH3--CH(NH2)--COOH
40
41 > <LinearStructureAtpH7_4>
42 CH3--CH(NH3+)--COO-
43
44 $$$$
45 Arg
46 MayaChem07151112042D
47
48 12 11 0 0 0 0 0 0 0 0999 V2000
49 6.0622 2.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50 7.2746 1.3999 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
51 8.4870 2.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52 9.6995 1.3999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53 8.4870 3.4998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54 7.2746 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55 4.8497 1.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56 3.6373 2.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57 2.4249 1.3999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
58 1.2124 2.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59 0.0000 1.3999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60 1.2124 3.4998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
61 2 1 1 0 0 0 0
62 3 2 1 0 0 0 0
63 4 3 1 0 0 0 0
64 3 5 2 0 0 0 0
65 2 6 1 0 0 0 0
66 7 1 1 0 0 0 0
67 8 7 1 0 0 0 0
68 9 8 1 0 0 0 0
69 10 9 1 0 0 0 0
70 11 10 1 0 0 0 0
71 10 12 2 0 0 0 0
72 M END
73 > <AminoAcid>
74 Arginine
75
76 > <ThreeLetterCode>
77 Arg
78
79 > <OneLetterCode>
80 R
81
82 > <MolecularWeight>
83 174.20096
84
85 > <MolecularFormula>
86 C6H14N4O2
87
88 > <DNACodons>
89 CGT, CGC, CGA, CGG, AGA, AGG
90
91 > <RNACodons>
92 AGA, AGG, CGA, CGC, CGG, CGU
93
94 > <LinearStructure>
95 HN==C(NH2)--NH--CH2--CH2--CH2--CH(NH2)--COOH
96
97 > <LinearStructureAtpH7_4>
98 H2N+==C(NH2)--NH--CH2--CH2--CH2--CH(NH3+)--COO-
99
100 $$$$
101 Asn
102 MayaChem07151112042D
103
104 9 8 0 0 0 0 0 0 0 0999 V2000
105 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
106 3.6373 1.4000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
107 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
108 6.0622 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
109 4.8497 3.4999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
110 3.6373 0.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
111 1.2124 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
112 0.0000 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
113 1.2124 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
114 2 1 1 0 0 0 0
115 3 2 1 0 0 0 0
116 4 3 1 0 0 0 0
117 3 5 2 0 0 0 0
118 2 6 1 0 0 0 0
119 7 1 1 0 0 0 0
120 8 7 1 0 0 0 0
121 7 9 2 0 0 0 0
122 M END
123 > <AminoAcid>
124 Asparagine
125
126 > <ThreeLetterCode>
127 Asn
128
129 > <OneLetterCode>
130 N
131
132 > <MolecularWeight>
133 132.11792
134
135 > <MolecularFormula>
136 C4H8N2O3
137
138 > <DNACodons>
139 AAT, AAC
140
141 > <RNACodons>
142 AAC, AAU
143
144 > <LinearStructure>
145 H2N--CO--CH2--CH(NH2)--COOH
146
147 > <LinearStructureAtpH7_4>
148 H2N--CO--CH2--CH(NH3+)--COO-
149
150 $$$$
151 Asp
152 MayaChem07151112042D
153
154 9 8 0 0 0 0 0 0 0 0999 V2000
155 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
156 3.6373 1.4000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
157 4.8497 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
158 6.0622 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
159 4.8497 3.4999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
160 3.6373 0.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
161 1.2124 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
162 0.0000 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
163 1.2124 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
164 2 1 1 0 0 0 0
165 3 2 1 0 0 0 0
166 4 3 1 0 0 0 0
167 3 5 2 0 0 0 0
168 2 6 1 0 0 0 0
169 7 1 1 0 0 0 0
170 8 7 1 0 0 0 0
171 7 9 2 0 0 0 0
172 M END
173 > <AminoAcid>
174 Aspartic acid
175
176 > <ThreeLetterCode>
177 Asp
178
179 > <OneLetterCode>
180 D
181
182 > <MolecularWeight>
183 133.10268
184
185 > <MolecularFormula>
186 C4H7NO4
187
188 > <DNACodons>
189 GAT, GAC
190
191 > <RNACodons>
192 GAC, GAU
193
194 > <LinearStructure>
195 HOOC--CH2--CH(NH2)--COOH
196
197 > <LinearStructureAtpH7_4>
198 HOOC--CH2--CH(NH3+)--COO-
199
200 $$$$
201 Cys
202 MayaChem07151112042D
203
204 7 6 0 0 0 0 0 0 0 0999 V2000
205 1.2123 2.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
206 2.4248 1.3999 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
207 3.6372 2.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
208 4.8496 1.3999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
209 3.6372 3.4998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
210 2.4248 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
211 0.0000 1.3999 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
212 2 1 1 0 0 0 0
213 3 2 1 0 0 0 0
214 4 3 1 0 0 0 0
215 3 5 2 0 0 0 0
216 2 6 1 0 0 0 0
217 1 7 1 0 0 0 0
218 M END
219 > <AminoAcid>
220 Cysteine
221
222 > <ThreeLetterCode>
223 Cys
224
225 > <OneLetterCode>
226 C
227
228 > <MolecularWeight>
229 121.15818
230
231 > <MolecularFormula>
232 C3H7NO2S
233
234 > <DNACodons>
235 TGT, TGC
236
237 > <RNACodons>
238 UGC, UGU
239
240 > <LinearStructure>
241 HS--CH2--CH(NH2)--COOH
242
243 > <LinearStructureAtpH7_4>
244 HS--CH2--CH(NH3+)--COO-
245
246 $$$$
247 Gln
248 MayaChem07151112042D
249
250 10 9 0 0 0 0 0 0 0 0999 V2000
251 3.6373 2.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
252 4.8497 1.3999 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
253 6.0622 2.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
254 7.2746 1.3999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
255 6.0622 3.4998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
256 4.8497 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
257 2.4249 1.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
258 1.2124 2.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
259 0.0000 1.3999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
260 1.2124 3.4998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
261 2 1 1 0 0 0 0
262 3 2 1 0 0 0 0
263 4 3 1 0 0 0 0
264 3 5 2 0 0 0 0
265 2 6 1 0 0 0 0
266 7 1 1 0 0 0 0
267 8 7 1 0 0 0 0
268 9 8 1 0 0 0 0
269 8 10 2 0 0 0 0
270 M END
271 > <AminoAcid>
272 Glutamine
273
274 > <ThreeLetterCode>
275 Gln
276
277 > <OneLetterCode>
278 Q
279
280 > <MolecularWeight>
281 146.1445
282
283 > <MolecularFormula>
284 C5H10N2O3
285
286 > <DNACodons>
287 CAA, CAG
288
289 > <RNACodons>
290 CAA, CAG
291
292 > <LinearStructure>
293 H2N--CO--CH2--CH2--CH(NH2)--COOH
294
295 > <LinearStructureAtpH7_4>
296 H2N--CO--CH2--CH2--CH(NH3+)--COO-
297
298 $$$$
299 Glu
300 MayaChem07151112042D
301
302 10 9 0 0 0 0 0 0 0 0999 V2000
303 3.6373 2.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
304 4.8497 1.3999 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
305 6.0622 2.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
306 7.2746 1.3999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
307 6.0622 3.4998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
308 4.8497 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
309 2.4249 1.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
310 1.2124 2.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
311 0.0000 1.3999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
312 1.2124 3.4998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
313 2 1 1 0 0 0 0
314 3 2 1 0 0 0 0
315 4 3 1 0 0 0 0
316 3 5 2 0 0 0 0
317 2 6 1 0 0 0 0
318 7 1 1 0 0 0 0
319 8 7 1 0 0 0 0
320 9 8 1 0 0 0 0
321 8 10 2 0 0 0 0
322 M END
323 > <AminoAcid>
324 Glutamic acid
325
326 > <ThreeLetterCode>
327 Glu
328
329 > <OneLetterCode>
330 E
331
332 > <MolecularWeight>
333 147.12926
334
335 > <MolecularFormula>
336 C5H9NO4
337
338 > <DNACodons>
339 GAA, GAG
340
341 > <RNACodons>
342 GAA, GAG
343
344 > <LinearStructure>
345 HOOC--CH2--CH2--CH(NH2)--COOH
346
347 > <LinearStructureAtpH7_4>
348 HOOC--CH2--CH2--CH(NH3+)--COO-
349
350 $$$$
351 Gly
352 MayaChem07151112042D
353
354 6 5 0 0 0 0 0 0 0 0999 V2000
355 1.2124 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
356 2.4250 2.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
357 3.6375 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
358 2.4250 3.5001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
359 1.2124 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
360 0.0000 2.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
361 2 1 1 0 0 0 0
362 3 2 1 0 0 0 0
363 2 4 2 0 0 0 0
364 1 5 1 0 0 0 0
365 1 6 1 0 0 0 0
366 M END
367 > <AminoAcid>
368 Glycine
369
370 > <ThreeLetterCode>
371 Gly
372
373 > <OneLetterCode>
374 G
375
376 > <MolecularWeight>
377 75.0666
378
379 > <MolecularFormula>
380 C2H5NO2
381
382 > <DNACodons>
383 GGT, GGC, GGA, GGG
384
385 > <RNACodons>
386 GGA, GGC, GGG, GGU
387
388 > <LinearStructure>
389 CH2(NH2)--COOH
390
391 > <LinearStructureAtpH7_4>
392 CH2(NH3+)--COO-
393
394 $$$$
395 His
396 MayaChem07151112042D
397
398 11 11 0 0 0 0 0 0 0 0999 V2000
399 3.4652 2.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
400 4.6776 1.5157 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
401 5.8900 2.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
402 7.1025 1.5157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
403 5.8900 3.6156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
404 4.6776 0.1158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
405 2.2528 1.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
406 1.0404 2.2157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
407 0.0000 1.2790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
408 0.5694 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
409 1.9618 0.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
410 2 1 1 0 0 0 0
411 3 2 1 0 0 0 0
412 4 3 1 0 0 0 0
413 3 5 2 0 0 0 0
414 2 6 1 0 0 0 0
415 1 7 1 0 0 0 0
416 7 8 1 0 0 0 0
417 8 9 1 0 0 0 0
418 9 10 2 0 0 0 0
419 10 11 1 0 0 0 0
420 11 7 2 0 0 0 0
421 M END
422 > <AminoAcid>
423 Histidine
424
425 > <ThreeLetterCode>
426 His
427
428 > <OneLetterCode>
429 H
430
431 > <MolecularWeight>
432 155.15456
433
434 > <MolecularFormula>
435 C6H9N3O2
436
437 > <DNACodons>
438 CAT, CAC
439
440 > <RNACodons>
441 CAC, CAU
442
443 > <LinearStructure>
444 N*H--CH==N--CH==C*--CH2--CH(NH2)--COOH
445
446 > <LinearStructureAtpH7_4>
447 N*H--CH==NH+--CH==C*--CH2--CH(NH3+)--COO-
448
449 $$$$
450 Ile
451 MayaChem07151112042D
452
453 9 8 0 0 0 0 0 0 0 0999 V2000
454 2.4249 2.0999 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
455 3.6373 1.3999 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
456 4.8497 2.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
457 6.0622 1.3999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
458 4.8497 3.4998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
459 3.6373 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
460 1.2124 1.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
461 0.0000 2.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
462 2.4249 3.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
463 2 1 1 0 0 0 0
464 3 2 1 0 0 0 0
465 4 3 1 0 0 0 0
466 3 5 2 0 0 0 0
467 2 6 1 0 0 0 0
468 7 1 1 0 0 0 0
469 8 7 1 0 0 0 0
470 1 9 1 0 0 0 0
471 M END
472 > <AminoAcid>
473 Isoleucine
474
475 > <ThreeLetterCode>
476 Ile
477
478 > <OneLetterCode>
479 I
480
481 > <MolecularWeight>
482 131.17292
483
484 > <MolecularFormula>
485 C6H13NO2
486
487 > <DNACodons>
488 ATT, ATC, ATA
489
490 > <RNACodons>
491 AUA, AUC, AUU
492
493 > <LinearStructure>
494 CH3--CH2--CH(CH3)--CH(NH2)--COOH
495
496 > <LinearStructureAtpH7_4>
497 CH3--CH2--CH(CH3)--CH(NH3+)--COO-
498
499 $$$$
500 Leu
501 MayaChem07151112042D
502
503 9 8 0 0 0 0 0 0 0 0999 V2000
504 2.4249 2.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
505 3.6373 1.3999 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
506 4.8497 2.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
507 6.0622 1.3999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
508 4.8497 3.4998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
509 3.6373 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
510 1.2124 1.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
511 0.0000 2.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
512 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
513 2 1 1 0 0 0 0
514 3 2 1 0 0 0 0
515 4 3 1 0 0 0 0
516 3 5 2 0 0 0 0
517 2 6 1 0 0 0 0
518 7 1 1 0 0 0 0
519 8 7 1 0 0 0 0
520 7 9 1 0 0 0 0
521 M END
522 > <AminoAcid>
523 Leucine
524
525 > <ThreeLetterCode>
526 Leu
527
528 > <OneLetterCode>
529 L
530
531 > <MolecularWeight>
532 131.17292
533
534 > <MolecularFormula>
535 C6H13NO2
536
537 > <DNACodons>
538 CTT, CTC, CTA, CTG, TTA, TTG
539
540 > <RNACodons>
541 UUA, UUG, CUA, CUC, CUG, CUU
542
543 > <LinearStructure>
544 (CH3)2--CH--CH2--CH(NH2)--COOH
545
546 > <LinearStructureAtpH7_4>
547 (CH3)2--CH--CH2--CH(NH3+)--COO-
548
549 $$$$
550 Lys
551 MayaChem07151112042D
552
553 10 9 0 0 0 0 0 0 0 0999 V2000
554 4.8497 2.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
555 6.0622 1.3999 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
556 7.2746 2.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
557 8.4870 1.3999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
558 7.2746 3.4998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
559 6.0622 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
560 3.6373 1.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
561 2.4249 2.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
562 1.2124 1.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
563 0.0000 2.0999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
564 2 1 1 0 0 0 0
565 3 2 1 0 0 0 0
566 4 3 1 0 0 0 0
567 3 5 2 0 0 0 0
568 2 6 1 0 0 0 0
569 7 1 1 0 0 0 0
570 8 7 1 0 0 0 0
571 9 8 1 0 0 0 0
572 10 9 1 0 0 0 0
573 M END
574 > <AminoAcid>
575 Lysine
576
577 > <ThreeLetterCode>
578 Lys
579
580 > <OneLetterCode>
581 K
582
583 > <MolecularWeight>
584 146.18756
585
586 > <MolecularFormula>
587 C6H14N2O2
588
589 > <DNACodons>
590 AAA, AAG
591
592 > <RNACodons>
593 AAA, AAG
594
595 > <LinearStructure>
596 H2N--CH2--CH2--CH2--CH2--CH(NH2)--COOH
597
598 > <LinearStructureAtpH7_4>
599 H3N+--CH2--CH2--CH2--CH2--CH(NH3+)--COO-
600
601 $$$$
602 Met
603 MayaChem07151112042D
604
605 9 8 0 0 0 0 0 0 0 0999 V2000
606 3.6373 2.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
607 4.8497 1.3999 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
608 6.0622 2.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
609 7.2746 1.3999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
610 6.0622 3.4998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
611 4.8497 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
612 2.4249 1.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
613 1.2124 2.0999 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
614 0.0000 1.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
615 2 1 1 0 0 0 0
616 3 2 1 0 0 0 0
617 4 3 1 0 0 0 0
618 3 5 2 0 0 0 0
619 2 6 1 0 0 0 0
620 7 1 1 0 0 0 0
621 8 7 1 0 0 0 0
622 9 8 1 0 0 0 0
623 M END
624 > <AminoAcid>
625 Methionine
626
627 > <ThreeLetterCode>
628 Met
629
630 > <OneLetterCode>
631 M
632
633 > <MolecularWeight>
634 149.21134
635
636 > <MolecularFormula>
637 C5H11NO2S
638
639 > <DNACodons>
640 ATG (or Start)
641
642 > <RNACodons>
643 AUG (or Start)
644
645 > <LinearStructure>
646 CH3--S--CH2--CH2--CH(NH2)--COOH
647
648 > <LinearStructureAtpH7_4>
649 CH3--S--CH2--CH2--CH(NH3+)--COO-
650
651 $$$$
652 Phe
653 MayaChem07151112042D
654
655 12 12 0 0 0 0 0 0 0 0999 V2000
656 3.6372 2.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
657 4.8496 2.0999 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
658 6.0621 2.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
659 7.2745 2.0999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
660 6.0621 4.1998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
661 4.8496 0.7001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
662 2.4249 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
663 1.2124 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
664 0.0000 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
665 0.0000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
666 1.2124 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
667 2.4249 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
668 2 1 1 0 0 0 0
669 3 2 1 0 0 0 0
670 4 3 1 0 0 0 0
671 3 5 2 0 0 0 0
672 2 6 1 0 0 0 0
673 1 7 1 0 0 0 0
674 7 8 2 0 0 0 0
675 8 9 1 0 0 0 0
676 9 10 2 0 0 0 0
677 10 11 1 0 0 0 0
678 11 12 2 0 0 0 0
679 12 7 1 0 0 0 0
680 M END
681 > <AminoAcid>
682 Phenylalanine
683
684 > <ThreeLetterCode>
685 Phe
686
687 > <OneLetterCode>
688 F
689
690 > <MolecularWeight>
691 165.18914
692
693 > <MolecularFormula>
694 C9H11NO2
695
696 > <DNACodons>
697 TTT, TTC
698
699 > <RNACodons>
700 UUC, UUU
701
702 > <LinearStructure>
703 Ph--CH2--CH(NH2)--COOH
704
705 > <LinearStructureAtpH7_4>
706 Ph--CH2--CH(NH3+)--COO-
707
708 $$$$
709 Pro
710 MayaChem07151112042D
711
712 8 8 0 0 0 0 0 0 0 0999 V2000
713 2.2157 1.6834 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
714 3.4282 2.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
715 4.6406 1.6834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
716 3.4282 3.7833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
717 0.9368 2.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
718 0.0000 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
719 0.7000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
720 2.0694 0.2911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
721 2 1 1 0 0 0 0
722 3 2 1 0 0 0 0
723 2 4 2 0 0 0 0
724 1 5 1 0 0 0 0
725 5 6 1 0 0 0 0
726 6 7 1 0 0 0 0
727 7 8 1 0 0 0 0
728 8 1 1 0 0 0 0
729 M END
730 > <AminoAcid>
731 Proline
732
733 > <ThreeLetterCode>
734 Pro
735
736 > <OneLetterCode>
737 P
738
739 > <MolecularWeight>
740 115.13046
741
742 > <MolecularFormula>
743 C5H9NO2
744
745 > <DNACodons>
746 CCT, CCC, CCA, CCG
747
748 > <RNACodons>
749 CCA, CCC, CCG, CCU
750
751 > <LinearStructure>
752 N*H--CH2--CH2--CH2--C*H--COOH
753
754 > <LinearStructureAtpH7_4>
755 N*H2+--CH2--CH2--CH2--C*H--COO-
756
757 $$$$
758 Ser
759 MayaChem07151112042D
760
761 7 6 0 0 0 0 0 0 0 0999 V2000
762 1.2123 2.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
763 2.4248 1.3999 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
764 3.6372 2.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
765 4.8496 1.3999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
766 3.6372 3.4998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
767 2.4248 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
768 0.0000 1.3999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
769 2 1 1 0 0 0 0
770 3 2 1 0 0 0 0
771 4 3 1 0 0 0 0
772 3 5 2 0 0 0 0
773 2 6 1 0 0 0 0
774 1 7 1 0 0 0 0
775 M END
776 > <AminoAcid>
777 Serine
778
779 > <ThreeLetterCode>
780 Ser
781
782 > <OneLetterCode>
783 S
784
785 > <MolecularWeight>
786 105.09258
787
788 > <MolecularFormula>
789 C3H7NO3
790
791 > <DNACodons>
792 TCT, TCC, TCA, TCG, AGT, AGC
793
794 > <RNACodons>
795 AGC, AGU, UCA, UCC, UCG, UCU
796
797 > <LinearStructure>
798 HO--CH2--CH(NH2)--COOH
799
800 > <LinearStructureAtpH7_4>
801 HO--CH2--CH(NH3+)--COO-
802
803 $$$$
804 Thr
805 MayaChem07151112042D
806
807 8 7 0 0 0 0 0 0 0 0999 V2000
808 1.2124 2.1001 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
809 2.4250 1.4000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
810 3.6375 2.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
811 4.8500 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
812 3.6375 3.5001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
813 2.4250 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
814 0.0000 1.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
815 1.2124 3.5001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
816 2 1 1 0 0 0 0
817 3 2 1 0 0 0 0
818 4 3 1 0 0 0 0
819 3 5 2 0 0 0 0
820 2 6 1 0 0 0 0
821 1 7 1 0 0 0 0
822 1 8 1 0 0 0 0
823 M END
824 > <AminoAcid>
825 Threonine
826
827 > <ThreeLetterCode>
828 Thr
829
830 > <OneLetterCode>
831 T
832
833 > <MolecularWeight>
834 119.11916
835
836 > <MolecularFormula>
837 C4H9NO3
838
839 > <DNACodons>
840 ACT, ACC, ACA, ACG
841
842 > <RNACodons>
843 ACA, ACC, ACG, ACU
844
845 > <LinearStructure>
846 CH3--CH(OH)--CH(NH2)--COOH
847
848 > <LinearStructureAtpH7_4>
849 CH3--CH(OH)--CH(NH3+)--COO-
850
851 $$$$
852 Trp
853 MayaChem07151112042D
854
855 15 16 0 0 0 0 0 0 0 0999 V2000
856 3.4281 4.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
857 4.6405 4.0552 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
858 5.8530 4.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
859 7.0654 4.0552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
860 5.8530 6.1551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
861 4.6405 2.6553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
862 2.2157 4.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
863 0.9368 4.6247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
864 0.0000 3.5843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
865 0.7000 2.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
866 2.0694 2.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
867 0.2674 1.0404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
868 1.2042 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
869 2.5736 0.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
870 3.0062 1.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
871 2 1 1 0 0 0 0
872 3 2 1 0 0 0 0
873 4 3 1 0 0 0 0
874 3 5 2 0 0 0 0
875 2 6 1 0 0 0 0
876 1 7 1 0 0 0 0
877 7 8 2 0 0 0 0
878 8 9 1 0 0 0 0
879 9 10 1 0 0 0 0
880 10 11 2 0 0 0 0
881 11 7 1 0 0 0 0
882 10 12 1 0 0 0 0
883 12 13 2 0 0 0 0
884 13 14 1 0 0 0 0
885 14 15 2 0 0 0 0
886 15 11 1 0 0 0 0
887 M END
888 > <AminoAcid>
889 Tryptophan
890
891 > <ThreeLetterCode>
892 Trp
893
894 > <OneLetterCode>
895 W
896
897 > <MolecularWeight>
898 204.22518
899
900 > <MolecularFormula>
901 C11H12N2O2
902
903 > <DNACodons>
904 TGG
905
906 > <RNACodons>
907 UGG
908
909 > <LinearStructure>
910 Ph*--NH--CH=C*--CH2--CH(NH2)--COOH
911
912 > <LinearStructureAtpH7_4>
913 Ph*--NH--CH==C*--CH2--CH(NH3+)--COO-
914
915 $$$$
916 Tyr
917 MayaChem07151112042D
918
919 13 13 0 0 0 0 0 0 0 0999 V2000
920 4.8495 2.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
921 6.0620 2.0999 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
922 7.2744 2.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
923 8.4869 2.0999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
924 7.2744 4.1998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
925 6.0620 0.7001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
926 3.6372 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
927 2.4248 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
928 1.2123 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
929 1.2123 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
930 2.4248 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
931 3.6372 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
932 0.0000 0.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
933 2 1 1 0 0 0 0
934 3 2 1 0 0 0 0
935 4 3 1 0 0 0 0
936 3 5 2 0 0 0 0
937 2 6 1 0 0 0 0
938 1 7 1 0 0 0 0
939 7 8 2 0 0 0 0
940 8 9 1 0 0 0 0
941 9 10 2 0 0 0 0
942 10 11 1 0 0 0 0
943 11 12 2 0 0 0 0
944 12 7 1 0 0 0 0
945 10 13 1 0 0 0 0
946 M END
947 > <AminoAcid>
948 Tyrosine
949
950 > <ThreeLetterCode>
951 Tyr
952
953 > <OneLetterCode>
954 Y
955
956 > <MolecularWeight>
957 181.18854
958
959 > <MolecularFormula>
960 C9H11NO3
961
962 > <DNACodons>
963 TAT, TAC
964
965 > <RNACodons>
966 UAC, UAU
967
968 > <LinearStructure>
969 HO--Ph--CH2--CH(NH2)--COOH
970
971 > <LinearStructureAtpH7_4>
972 HO--Ph--CH2--CH(NH3+)--COO-
973
974 $$$$
975 Val
976 MayaChem07151112042D
977
978 8 7 0 0 0 0 0 0 0 0999 V2000
979 1.2124 2.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
980 2.4250 1.4000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
981 3.6375 2.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
982 4.8500 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
983 3.6375 3.5001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
984 2.4250 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
985 0.0000 1.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
986 1.2124 3.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
987 2 1 1 0 0 0 0
988 3 2 1 0 0 0 0
989 4 3 1 0 0 0 0
990 3 5 2 0 0 0 0
991 2 6 1 0 0 0 0
992 1 7 1 0 0 0 0
993 1 8 1 0 0 0 0
994 M END
995 > <AminoAcid>
996 Valine
997
998 > <ThreeLetterCode>
999 Val
1000
1001 > <OneLetterCode>
1002 V
1003
1004 > <MolecularWeight>
1005 117.14634
1006
1007 > <MolecularFormula>
1008 C5H11NO2
1009
1010 > <DNACodons>
1011 GTT, GTC, GTA, GTG
1012
1013 > <RNACodons>
1014 GUA, GUC, GUG, GUU
1015
1016 > <LinearStructure>
1017 (CH3)2--CH--CH(NH2)--COOH
1018
1019 > <LinearStructureAtpH7_4>
1020 (CH3)2--CH--CH(NH3+)--COO-
1021
1022 $$$$