| Properties | Image |
|---|
| MNX_ID | MNXM1127362 |
 |
| reference | chebi:164787 |
| formula | C21H28N4O4S |
| global charge | 0 |
| mol weight | 432.546 |
| InChIKey | BOESUSAIMQGVJD-RYQLBKOJSA-N |
| InChI | InChI=1S/C21H28N4O4S/c1-30-10-8-17(20(27)25-9-4-7-18(25)21(28)29)24-19(26)15(22)11-13-12-23-16-6-3-2-5-14(13)16/h2-3,5-6,12,15,17-18,23H,4,7-11,22H2,1H3,(H,24,26)(H,28,29)/t15-,17-,18+/m0/s1 |
| SMILES | CSCC[C@H](NC(=O)[C@@H](N)CC1=CNC2=C1C=CC=C2)C(=O)N1CCC[C@@H]1C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C21H28N4O4S/c1-30-10-8-17(20(27)25-9-4-7-18(25)21(28)29)24-19(26)15(22)11-13-12-23-16-6-3-2-5-14(13)16/h2-3,5-6,12,15,17-18,23H,4,7-11,22H2,1H3,(H,24,26)(H,28,29)/t15-,17-,18+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][S:30][CH2:10][CH2:8][C@@H:17]([C:20]([N:25]1[CH2:9][CH2:4][CH2:7][C@@H:18]1[C:21](=[O:28])[OH:29])=[O:27])[N:24]=[C:19]([C@H:15]([CH2:11][C:13]1=[CH:12][NH:23][C:16]2=[CH:6][CH:3]=[CH:2][CH:5]=[C:14]12)[NH2:22])[OH:26] |
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