| Properties | Image |
|---|
| MNX_ID | MNXM1123679 |
 |
| reference | chebi:161081 |
| formula | C19H26N4O5S |
| global charge | 0 |
| mol weight | 422.507 |
| InChIKey | MNGBICITWAPGAS-BPUTZDHNSA-N |
| InChI | InChI=1S/C19H26N4O5S/c1-29-7-6-13(20)17(25)23-16(10-24)18(26)22-15(19(27)28)8-11-9-21-14-5-3-2-4-12(11)14/h2-5,9,13,15-16,21,24H,6-8,10,20H2,1H3,(H,22,26)(H,23,25)(H,27,28)/t13-,15-,16-/m0/s1 |
| SMILES | CSCC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C19H26N4O5S/c1-29-7-6-13(20)17(25)23-16(10-24)18(26)22-15(19(27)28)8-11-9-21-14-5-3-2-4-12(11)14/h2-5,9,13,15-16,21,24H,6-8,10,20H2,1H3,(H,22,26)(H,23,25)(H,27,28)/t13-,15-,16-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][S:29][CH2:7][CH2:6][C@@H:13]([C:17](=[N:23][C@@H:16]([CH2:10][OH:24])[C:18](=[N:22][C@@H:15]([CH2:8][C:11]1=[CH:9][NH:21][C:14]2=[CH:5][CH:3]=[CH:2][CH:4]=[C:12]12)[C:19](=[O:27])[OH:28])[OH:26])[OH:25])[NH2:20] |
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