| Properties | Image |
|---|
| MNX_ID | MNXM1123570 |
 |
| reference | chebi:160971 |
| formula | C20H26N4O6S |
| global charge | 0 |
| mol weight | 450.517 |
| InChIKey | GWOVSEVNXNVMMY-BPUTZDHNSA-N |
| InChI | InChI=1S/C20H26N4O6S/c1-31-7-6-15(20(29)30)23-19(28)16(24-18(27)13(21)9-17(25)26)8-11-10-22-14-5-3-2-4-12(11)14/h2-5,10,13,15-16,22H,6-9,21H2,1H3,(H,23,28)(H,24,27)(H,25,26)(H,29,30)/t13-,15-,16-/m0/s1 |
| SMILES | CSCC[C@H](NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@@H](N)CC(=O)O)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C20H26N4O6S/c1-31-7-6-15(20(29)30)23-19(28)16(24-18(27)13(21)9-17(25)26)8-11-10-22-14-5-3-2-4-12(11)14/h2-5,10,13,15-16,22H,6-9,21H2,1H3,(H,23,28)(H,24,27)(H,25,26)(H,29,30)/t13-,15-,16-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][S:31][CH2:7][CH2:6][C@@H:15]([C:20](=[O:29])[OH:30])[N:23]=[C:19]([C@H:16]([CH2:8][C:11]1=[CH:10][NH:22][C:14]2=[CH:5][CH:3]=[CH:2][CH:4]=[C:12]12)[N:24]=[C:18]([C@H:13]([CH2:9][C:17](=[O:25])[OH:26])[NH2:21])[OH:27])[OH:28] |
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