COMPOUND: C01316
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Entry
C01316 Compound
Name
(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(acetylthio)methyl-1-oxoprolyl]-(S)-alanine benzyl ester
Formula
C25H28N2O7S
Exact mass
500.1617
Mol weight
500.57
Structure
Mol file
KCF file
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Other DBs
PubChem:
4531
ChEBI:
431
NIKKAJI:
J2.732.432K
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KCF data
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ATOM 35
1 C1y C 24.4314 -17.6665
2 C1y C 25.0982 -18.8665
3 C8y C 23.0472 -17.6538
4 C1x C 25.2823 -16.6631
5 N1y N 26.5207 -18.5745
6 C1b C 24.5267 -20.1239
7 C8x C 22.3679 -16.4538
8 C8x C 22.3361 -18.8538
9 C1y C 26.5459 -17.2093
10 O1b O 27.7143 -19.5207
11 S2a S 23.1551 -20.0601
12 C8y C 20.9773 -16.4283
13 C8x C 20.9518 -18.8538
14 C5a C 27.7332 -16.5108
15 C5a C 22.5837 -21.5143
16 C8y C 20.2662 -17.6347
17 O2x O 20.0501 -15.3869
18 N1b N 29.5873 -17.2540
19 O5a O 27.7332 -15.2479
20 C1a C 21.2693 -21.5143
21 O5a O 23.5241 -22.5682
22 O2x O 18.9072 -17.3237
23 C1x C 18.7738 -15.9520
24 C1c C 30.7811 -16.4855
25 C7a C 32.0574 -16.9299
26 C1a C 30.7811 -15.2349
27 O7a O 33.1877 -16.1299
28 O6a O 32.0574 -18.2761
29 C1b C 34.4385 -16.7077
30 C8y C 35.5625 -15.9076
31 C8x C 36.7498 -16.6252
32 C8x C 35.5815 -14.3837
33 C8x C 37.9626 -15.9647
34 C8x C 36.8006 -13.8631
35 C8x C 37.9817 -14.5805
BOND 38
1 1 2 1
2 1 3 1
3 1 4 1
4 2 5 1
5 2 6 1
6 3 7 2
7 3 8 1
8 4 9 1
9 5 10 1
10 6 11 1
11 7 12 1
12 8 13 2
13 9 14 1 #Up
14 11 15 1
15 12 16 2
16 12 17 1
17 14 18 1
18 14 19 2
19 15 20 1
20 15 21 2
21 16 22 1
22 17 23 1
23 24 18 1 #Up
24 24 25 1
25 24 26 1
26 25 27 1
27 25 28 2
28 27 29 1
29 29 30 1
30 30 31 1
31 30 32 2
32 31 33 2
33 32 34 1
34 33 35 1
35 5 9 1
36 13 16 1
37 22 23 1
38 34 35 2
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