| Properties | Image |
|---|
| MNX_ID | MNXM1120487 |
 |
| reference | chebi:157832 |
| formula | C20H27N5O4S |
| global charge | 0 |
| mol weight | 433.534 |
| InChIKey | LQGCNWWLGGMTJO-ULQDDVLXSA-N |
| InChI | InChI=1S/C20H27N5O4S/c1-30-8-7-16(24-18(26)15(21)10-14-11-22-12-23-14)19(27)25-17(20(28)29)9-13-5-3-2-4-6-13/h2-6,11-12,15-17H,7-10,21H2,1H3,(H,22,23)(H,24,26)(H,25,27)(H,28,29)/t15-,16-,17-/m0/s1 |
| SMILES | CSCC[C@H](NC(=O)[C@@H](N)CC1=CN=CN1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C20H27N5O4S/c1-30-8-7-16(24-18(26)15(21)10-14-11-22-12-23-14)19(27)25-17(20(28)29)9-13-5-3-2-4-6-13/h2-6,11-12,15-17H,7-10,21H2,1H3,(H,22,23)(H,24,26)(H,25,27)(H,28,29)/t15-,16-,17-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][S:30][CH2:8][CH2:7][C@@H:16]([C:19](=[N:25][C@@H:17]([CH2:9][C:13]1=[CH:5][CH:3]=[CH:2][CH:4]=[CH:6]1)[C:20](=[O:28])[OH:29])[OH:27])[N:24]=[C:18]([C@H:15]([CH2:10][C:14]1=[CH:11][N:22]=[CH:12][NH:23]1)[NH2:21])[OH:26] |
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