| Properties | Image |
|---|
| MNX_ID | MNXM1127411 |
 |
| reference | chebi:164837 |
| formula | C17H22N4O5S |
| global charge | 0 |
| mol weight | 394.453 |
| InChIKey | IQIRAJGHFRVFEL-UBHSHLNASA-N |
| InChI | InChI=1S/C17H22N4O5S/c18-11(5-9-6-19-12-4-2-1-3-10(9)12)15(23)20-13(7-22)16(24)21-14(8-27)17(25)26/h1-4,6,11,13-14,19,22,27H,5,7-8,18H2,(H,20,23)(H,21,24)(H,25,26)/t11-,13-,14-/m0/s1 |
| SMILES | N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C17H22N4O5S/c18-11(5-9-6-19-12-4-2-1-3-10(9)12)15(23)20-13(7-22)16(24)21-14(8-27)17(25)26/h1-4,6,11,13-14,19,22,27H,5,7-8,18H2,(H,20,23)(H,21,24)(H,25,26)/t11-,13-,14-/m0/s1 |
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| SMILES (mnx) | [CH:1]1=[CH:2][CH:4]=[C:12]2[C:10](=[CH:3]1)[C:9]([CH2:5][C@@H:11]([C:15](=[N:20][C@@H:13]([CH2:7][OH:22])[C:16](=[N:21][C@@H:14]([CH2:8][SH:27])[C:17](=[O:25])[OH:26])[OH:24])[OH:23])[NH2:18])=[CH:6][NH:19]2 |
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