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| Ligand ID | BMG |
| InChI | InChI=1S/C15H20N4O4S/c1-8-12(11(5-20)9(2)21)17-13(15(22)23)14(8)24-10-3-18-6-16-7-19(18)4-10/h5-12,17,21H,3-4H2,1-2H3/t8-,9-,11-,12-/m1/s1 |
| InChIKey | FXUMZXFCLFWWAR-CNVPUSNMSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.341 | C[CH](O)[CH](C=O)[CH]1NC(=C(S[CH]2Cn3cnc[n+]3C2)[CH]1C)C([O-])=O | | OpenEye OEToolkits 1.5.0 | CC1C(NC(=C1SC2Cn3cnc[n+]3C2)C(=O)[O-])C(C=O)C(C)O | | ACDLabs 10.04 | O=CC(C(O)C)C3NC(C([O-])=O)=C(SC2C[n+]1cncn1C2)C3C | | OpenEye OEToolkits 1.5.0 | C[C@@H]1[C@@H](NC(=C1S[C@@H]2Cn3cnc[n+]3C2)C(=O)[O-])[C@H](C=O)[C@@H](C)O | | CACTVS 3.341 | C[C@@H](O)[C@@H](C=O)[C@@H]1NC(=C(S[C@@H]2Cn3cnc[n+]3C2)[C@@H]1C)C([O-])=O |
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| Formula | C15 H20 N4 O4 S |
| Name | (4R,5S)-3-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylsulfanyl)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-4-meth yl-4,5-dihydro-1H-pyrrole-2-carboxylate;
(4R,5S)-3-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylthio)-5-((2S,3R)-3-hydroxy-1-oxobutan-2-yl)-4- methyl-4,5-dihydro-1H-pyrrole-2-carboxylate |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 2zc3 Chain E Residue 801
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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