| Properties | Image |
|---|
| MNX_ID | MNXM1127283 |
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| reference | chebi:164705 |
| formula | C22H28N6O4S |
| global charge | 0 |
| mol weight | 472.571 |
| InChIKey | HJXWDGGIORSQQF-WDSOQIARSA-N |
| InChI | InChI=1S/C22H28N6O4S/c1-33-7-6-18(22(31)32)27-21(30)19(9-14-11-24-12-26-14)28-20(29)16(23)8-13-10-25-17-5-3-2-4-15(13)17/h2-5,10-12,16,18-19,25H,6-9,23H2,1H3,(H,24,26)(H,27,30)(H,28,29)(H,31,32)/t16-,18-,19-/m0/s1 |
| SMILES | CSCC[C@H](NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H](N)CC1=CNC2=C1C=CC=C2)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C22H28N6O4S/c1-33-7-6-18(22(31)32)27-21(30)19(9-14-11-24-12-26-14)28-20(29)16(23)8-13-10-25-17-5-3-2-4-15(13)17/h2-5,10-12,16,18-19,25H,6-9,23H2,1H3,(H,24,26)(H,27,30)(H,28,29)(H,31,32)/t16-,18-,19-/m0/s1 |
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| SMILES (mnx) | [CH3:1][S:33][CH2:7][CH2:6][C@@H:18]([C:22](=[O:31])[OH:32])[N:27]=[C:21]([C@H:19]([CH2:9][C:14]1=[CH:11][N:24]=[CH:12][NH:26]1)[N:28]=[C:20]([C@H:16]([CH2:8][C:13]1=[CH:10][NH:25][C:17]2=[CH:5][CH:3]=[CH:2][CH:4]=[C:15]12)[NH2:23])[OH:29])[OH:30] |
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