| Properties | Image |
|---|
| MNX_ID | MNXM1123559 |
 |
| reference | chebi:160960 |
| formula | C21H30N4O4S2 |
| global charge | 0 |
| mol weight | 466.629 |
| InChIKey | RIWWCXKWIUQIAY-SZMVWBNQSA-N |
| InChI | InChI=1S/C21H30N4O4S2/c1-30-9-7-15(22)19(26)24-17(8-10-31-2)20(27)25-18(21(28)29)11-13-12-23-16-6-4-3-5-14(13)16/h3-6,12,15,17-18,23H,7-11,22H2,1-2H3,(H,24,26)(H,25,27)(H,28,29)/t15-,17-,18-/m0/s1 |
| SMILES | CSCC[C@H](NC(=O)[C@@H](N)CCSC)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C21H30N4O4S2/c1-30-9-7-15(22)19(26)24-17(8-10-31-2)20(27)25-18(21(28)29)11-13-12-23-16-6-4-3-5-14(13)16/h3-6,12,15,17-18,23H,7-11,22H2,1-2H3,(H,24,26)(H,25,27)(H,28,29)/t15-,17-,18-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][S:30][CH2:9][CH2:7][C@@H:15]([C:19](=[N:24][C@@H:17]([CH2:8][CH2:10][S:31][CH3:2])[C:20](=[N:25][C@@H:18]([CH2:11][C:13]1=[CH:12][NH:23][C:16]2=[CH:6][CH:4]=[CH:3][CH:5]=[C:14]12)[C:21](=[O:28])[OH:29])[OH:27])[OH:26])[NH2:22] |
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