| Properties | Image |
|---|
| MNX_ID | MNXM1123900 |
 |
| reference | chebi:161302 |
| formula | C20H32N6O4S |
| global charge | 0 |
| mol weight | 452.581 |
| InChIKey | PLNHHOXNVSYKOB-JYJNAYRXSA-N |
| InChI | InChI=1S/C20H32N6O4S/c1-31-11-9-16(19(29)30)26-18(28)15(8-5-10-24-20(22)23)25-17(27)14(21)12-13-6-3-2-4-7-13/h2-4,6-7,14-16H,5,8-12,21H2,1H3,(H,25,27)(H,26,28)(H,29,30)(H4,22,23,24)/t14-,15-,16-/m0/s1 |
| SMILES | CSCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC1=CC=CC=C1)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C20H32N6O4S/c1-31-11-9-16(19(29)30)26-18(28)15(8-5-10-24-20(22)23)25-17(27)14(21)12-13-6-3-2-4-7-13/h2-4,6-7,14-16H,5,8-12,21H2,1H3,(H,25,27)(H,26,28)(H,29,30)(H4,22,23,24)/t14-,15-,16-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][S:31][CH2:11][CH2:9][C@@H:16]([C:19](=[O:29])[OH:30])[N:26]=[C:18]([C@H:15]([CH2:8][CH2:5][CH2:10][NH:24][C:20](=[NH:22])[NH2:23])[N:25]=[C:17]([C@H:14]([CH2:12][C:13]1=[CH:6][CH:3]=[CH:2][CH:4]=[CH:7]1)[NH2:21])[OH:27])[OH:28] |
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