| Properties | Image |
|---|
| MNX_ID | MNXM1123737 |
 |
| reference | chebi:161139 |
| formula | C22H28N6O4S |
| global charge | 0 |
| mol weight | 472.571 |
| InChIKey | AOLKTFKKSSMRTA-WDSOQIARSA-N |
| InChI | InChI=1S/C22H28N6O4S/c1-33-7-6-16(23)20(29)27-18(8-13-10-25-17-5-3-2-4-15(13)17)21(30)28-19(22(31)32)9-14-11-24-12-26-14/h2-5,10-12,16,18-19,25H,6-9,23H2,1H3,(H,24,26)(H,27,29)(H,28,30)(H,31,32)/t16-,18-,19-/m0/s1 |
| SMILES | CSCC[C@H](N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC1=CN=CN1)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C22H28N6O4S/c1-33-7-6-16(23)20(29)27-18(8-13-10-25-17-5-3-2-4-15(13)17)21(30)28-19(22(31)32)9-14-11-24-12-26-14/h2-5,10-12,16,18-19,25H,6-9,23H2,1H3,(H,24,26)(H,27,29)(H,28,30)(H,31,32)/t16-,18-,19-/m0/s1 |
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| SMILES (mnx) | [CH3:1][S:33][CH2:7][CH2:6][C@@H:16]([C:20](=[N:27][C@@H:18]([CH2:8][C:13]1=[CH:10][NH:25][C:17]2=[CH:5][CH:3]=[CH:2][CH:4]=[C:15]12)[C:21](=[N:28][C@@H:19]([CH2:9][C:14]1=[CH:11][N:24]=[CH:12][NH:26]1)[C:22](=[O:31])[OH:32])[OH:30])[OH:29])[NH2:23] |
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