| Properties | Image |
| MNX_ID | MNXM1124014 |
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| reference | chebi:161416 |
| formula | C18H28N4O4S |
| global charge | 0 |
| mol weight | 396.513 |
| InChIKey | FGXIJNMDRCZVDE-KKUMJFAQSA-N |
| InChI | InChI=1S/C18H28N4O4S/c19-9-5-4-8-14(18(25)26)21-17(24)15(11-27)22-16(23)13(20)10-12-6-2-1-3-7-12/h1-3,6-7,13-15,27H,4-5,8-11,19-20H2,(H,21,24)(H,22,23)(H,25,26)/t13-,14-,15-/m0/s1 |
| SMILES | NCCCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](N)CC1=CC=CC=C1)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C18H28N4O4S/c19-9-5-4-8-14(18(25)26)21-17(24)15(11-27)22-16(23)13(20)10-12-6-2-1-3-7-12/h1-3,6-7,13-15,27H,4-5,8-11,19-20H2,(H,21,24)(H,22,23)(H,25,26)/t13-,14-,15-/m0/s1 |
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| SMILES (mnx) | [CH:1]1=[CH:2][CH:6]=[C:12]([CH2:10][C@@H:13]([C:16](=[N:22][C@@H:15]([CH2:11][SH:27])[C:17](=[N:21][C@@H:14]([CH2:8][CH2:4][CH2:5][CH2:9][NH2:19])[C:18](=[O:25])[OH:26])[OH:24])[OH:23])[NH2:20])[CH:7]=[CH:3]1 |
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