| Properties | Image |
|---|
| MNX_ID | MNXM105309 |
 |
| reference | chebi:65007 |
| formula | C20H26N4O7S |
| global charge | 0 |
| mol weight | 466.516 |
| InChIKey | VQCJUVLBCCMWJY-JSGCOSHPSA-N |
| InChI | InChI=1S/C20H26N4O7S/c1-31-15-4-2-3-13-18(15)11(7-22-13)9-32-10-14(19(28)23-8-17(26)27)24-16(25)6-5-12(21)20(29)30/h2-4,7,12,14,22H,5-6,8-10,21H2,1H3,(H,23,28)(H,24,25)(H,26,27)(H,29,30)/t12-,14-/m0/s1 |
| SMILES | COC1=CC=CC2=C1C(CSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)=CN2 |
MNX internals
| InChI (mnx) | InChI=1/C20H26N4O7S/c1-31-15-4-2-3-13-18(15)11(7-22-13)9-32-10-14(19(28)23-8-17(26)27)24-16(25)6-5-12(21)20(29)30/h2-4,7,12,14,22H,5-6,8-10,21H2,1H3,(H,23,28)(H,24,25)(H,26,27)(H,29,30)/t12-,14-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][O:31][C:15]1=[CH:4][CH:2]=[CH:3][C:13]2=[C:18]1[C:11]([CH2:9][S:32][CH2:10][C@@H:14]([C:19](=[N:23][CH2:8][C:17](=[O:26])[OH:27])[OH:28])[N:24]=[C:16]([CH2:6][CH2:5][C@@H:12]([C:20](=[O:29])[OH:30])[NH2:21])[OH:25])=[CH:7][NH:22]2 |
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