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| Ligand ID | PXW |
| InChI | InChI=1S/C24H23ClN4OS/c25-19-11-15(14-2-1-3-16(10-14)24(13-26)8-9-24)4-6-18(19)22(30)28-20-12-17-5-7-21(20)29(17)23(27)31/h1-4,6,10-11,17,20-21H,5,7-9,12H2,(H3,27,28,30,31)/p+1/t17-,20+,21+/m0/s1 |
| InChIKey | QYJCMFNKFUMQPQ-IOMROCGXSA-O |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | c1cc(cc(c1)C2(CC2)C#N)c3ccc(c(c3)Cl)C(=O)NC4CC5CCC4[N+]5=C(N)S | | ACDLabs 12.01 | S/C(N)=[N+]1\C2CC(NC(=O)c3ccc(cc3Cl)c3cccc(c3)C3(C#N)CC3)C1CC2 | | OpenEye OEToolkits 2.0.7 | c1cc(cc(c1)C2(CC2)C#N)c3ccc(c(c3)Cl)C(=O)N[C@@H]4C[C@@H]5CC[C@H]4[N+]5=C(N)S | | CACTVS 3.385 | NC(S)=[N+]1[CH]2CC[CH]1[CH](C2)NC(=O)c3ccc(cc3Cl)c4cccc(c4)C5(CC5)C#N | | CACTVS 3.385 | N\C(S)=[N+]/1[C@H]2CC[C@@H]/1[C@@H](C2)NC(=O)c3ccc(cc3Cl)c4cccc(c4)C5(CC5)C#N |
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| Formula | C24 H24 Cl N4 O S |
| Name | (1R,2R,4S,7E)-7-[amino(sulfanyl)methylidene]-2-{[(1P)-3-chloro-3'-(1-cyanocyclopropyl)[1,1'-biphenyl]-4-carbonyl]amino}-7-azabicyclo[2.2.1]heptan-7-ium |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 8d1t Chain A Residue 601
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[View ligand structure]
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