| Properties | Image |
|---|
| MNX_ID | MNXM1123717 |
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| reference | chebi:161119 |
| formula | C20H28N4O5S |
| global charge | 0 |
| mol weight | 436.534 |
| InChIKey | XLTSAUGGDYRFLS-UMPQAUOISA-N |
| InChI | InChI=1S/C20H28N4O5S/c1-11(25)17(24-18(26)14(21)7-8-30-2)19(27)23-16(20(28)29)9-12-10-22-15-6-4-3-5-13(12)15/h3-6,10-11,14,16-17,22,25H,7-9,21H2,1-2H3,(H,23,27)(H,24,26)(H,28,29)/t11-,14+,16+,17+/m1/s1 |
| SMILES | CSCC[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)O)[C@@H](C)O |
MNX internals
| InChI (mnx) | InChI=1/C20H28N4O5S/c1-11(25)17(24-18(26)14(21)7-8-30-2)19(27)23-16(20(28)29)9-12-10-22-15-6-4-3-5-13(12)15/h3-6,10-11,14,16-17,22,25H,7-9,21H2,1-2H3,(H,23,27)(H,24,26)(H,28,29)/t11-,14+,16+,17+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:11]([C@@H:17]([C:19](=[N:23][C@@H:16]([CH2:9][C:12]1=[CH:10][NH:22][C:15]2=[CH:6][CH:4]=[CH:3][CH:5]=[C:13]12)[C:20](=[O:28])[OH:29])[OH:27])[N:24]=[C:18]([C@H:14]([CH2:7][CH2:8][S:30][CH3:2])[NH2:21])[OH:26])[OH:25] |
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