COMPOUND: C01315
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Entry
C01315 Compound
Name
(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(acetylthio)methyl-1-oxoprolyl]glycine benzyl ester
Formula
C24H26N2O7S
Exact mass
486.1461
Mol weight
486.5374
Structure
Mol file
KCF file
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PubChem:
4530
NIKKAJI:
J2.732.431B
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KCF data
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ATOM 34
1 C1y C 19.0148 -14.9211
2 C8y C 17.6197 -14.9083
3 C1y C 19.6868 -16.1243
4 C1x C 19.8725 -13.9100
5 C8x C 16.9349 -13.6923
6 C8x C 16.9030 -16.1178
7 N1y N 21.0498 -15.8362
8 C1b C 19.1108 -17.3913
9 C1y C 21.1459 -14.4540
10 C8y C 15.5334 -13.6732
11 C8x C 15.5078 -16.1178
12 O1b O 22.2534 -16.7197
13 S2a S 17.7220 -17.3978
14 C5a C 22.3426 -13.7564
15 C8y C 14.8165 -14.8827
16 O2x O 14.5990 -12.6173
17 C5a C 17.1524 -18.7992
18 N1b N 23.6922 -14.5813
19 O5a O 22.3426 -12.6158
20 O2x O 13.4471 -14.5691
21 C1x C 13.3128 -13.1868
22 C1a C 15.8278 -18.7929
23 O5a O 17.9588 -19.9320
24 C1b C 23.6987 -16.0339
25 C7a C 24.9850 -16.4819
26 O7a O 26.1177 -15.6756
27 O6a O 24.9850 -17.9086
28 C1b C 27.3849 -16.2579
29 C8y C 28.5176 -15.4515
30 C8x C 29.7145 -16.1748
31 C8x C 28.4985 -14.0436
32 C8x C 30.9368 -15.5093
33 C8x C 29.7654 -13.3910
34 C8x C 30.9559 -14.1140
BOND 37
1 1 2 1
2 1 3 1
3 1 4 1
4 2 5 2
5 2 6 1
6 3 7 1
7 3 8 1
8 4 9 1
9 5 10 1
10 6 11 2
11 7 12 1
12 8 13 1
13 9 14 1 #Up
14 10 15 2
15 10 16 1
16 13 17 1
17 14 18 1
18 14 19 2
19 15 20 1
20 16 21 1
21 17 22 1
22 17 23 2
23 18 24 1
24 24 25 1
25 25 26 1
26 25 27 2
27 26 28 1
28 28 29 1
29 29 30 1
30 29 31 2
31 30 32 2
32 31 33 1
33 32 34 1
34 7 9 1
35 11 15 1
36 20 21 1
37 33 34 2
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