COMPOUND: C01314
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Entry
C01314 Compound
Name
(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]-(S)-alanine
Formula
C16H20N2O6S
Exact mass
368.1042
Mol weight
368.4048
Structure
Mol file
KCF file
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Other DBs
PubChem:
4529
ChEBI:
433
NIKKAJI:
J2.732.430D
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KCF data
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ATOM 25
1 C1y C 23.5445 -17.4035
2 C8y C 22.1983 -17.4611
3 C1y C 24.1960 -18.5699
4 C1x C 24.3821 -16.4233
5 C8x C 21.5347 -16.2123
6 C8x C 21.5035 -18.6335
7 N1y N 25.5874 -18.2906
8 C1b C 23.6439 -19.8044
9 C1y C 25.6166 -16.9568
10 C8y C 20.1696 -16.2638
11 C8x C 20.1450 -18.6335
12 O1b O 26.7520 -19.2150
13 S1a S 22.2231 -19.8044
14 C5a C 26.7705 -16.2743
15 C8y C 19.4812 -17.4363
16 O2x O 19.2701 -15.2400
17 N1b N 28.6581 -17.0933
18 O5a O 26.7705 -14.9732
19 O2x O 18.1536 -17.1323
20 C1x C 18.0231 -15.7922
21 C1c C 29.8491 -15.9518
22 C6a C 31.1396 -16.3985
23 C1a C 29.8430 -14.6243
24 O6a O 32.2439 -15.6231
25 O6a O 31.1332 -17.8843
BOND 27
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 14 17 1
17 14 18 2
18 15 19 1
19 16 20 1
20 21 17 1 #Up
21 21 22 1
22 21 23 1
23 22 24 1
24 22 25 2
25 7 9 1
26 11 15 1
27 19 20 1
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