| Properties | Image |
|---|
| MNX_ID | MNXM1123995 |
 |
| reference | chebi:161397 |
| formula | C15H21N7O4S |
| global charge | 0 |
| mol weight | 395.445 |
| InChIKey | OWAFTBLVZNSIFO-SRVKXCTJSA-N |
| InChI | InChI=1S/C15H21N7O4S/c16-10(5-27)13(23)21-11(1-8-3-17-6-19-8)14(24)22-12(15(25)26)2-9-4-18-7-20-9/h3-4,6-7,10-12,27H,1-2,5,16H2,(H,17,19)(H,18,20)(H,21,23)(H,22,24)(H,25,26)/t10-,11-,12-/m0/s1 |
| SMILES | N[C@@H](CS)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC1=CN=CN1)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C15H21N7O4S/c16-10(5-27)13(23)21-11(1-8-3-17-6-19-8)14(24)22-12(15(25)26)2-9-4-18-7-20-9/h3-4,6-7,10-12,27H,1-2,5,16H2,(H,17,19)(H,18,20)(H,21,23)(H,22,24)(H,25,26)/t10-,11-,12-/m0/s1 |
 |
| SMILES (mnx) | [CH2:1]([C:8]1=[CH:3][N:17]=[CH:6][NH:19]1)[C@@H:11]([C:14](=[N:22][C@@H:12]([CH2:2][C:9]1=[CH:4][N:18]=[CH:7][NH:20]1)[C:15](=[O:25])[OH:26])[OH:24])[N:21]=[C:13]([C@H:10]([CH2:5][SH:27])[NH2:16])[OH:23] |
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