Structure of PDB 5w6o Chain B Binding Site BS01 |
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| Ligand ID | 9X1 |
| InChI | InChI=1S/C46H38Cl2N4/c1-49(39-23-19-37(47)20-24-39)43-27-29-51(45-9-5-3-7-41(43)45)31-33-11-15-35(16-12-33)36-17-13-34(14-18-36)32-52-30-28-44(42-8-4-6-10-46(42)52)50(2)40-25-21-38(48)22-26-40/h3-30H,31-32H2,1-2H3/q+2 |
| InChIKey | QGYGTMZEJNOHNU-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.6 | CN(c1ccc(cc1)Cl)c2cc[n+](c3c2cccc3)Cc4ccc(cc4)c5ccc(cc5)C[n+]6ccc(c7c6cccc7)N(C)c8ccc(cc8)Cl | | ACDLabs 12.01 | c1(ccc(Cl)cc1)N(C)c2cc[n+](c3c2cccc3)Cc4ccc(cc4)c8ccc(C[n+]5ccc(c6c5cccc6)N(C)c7ccc(cc7)Cl)cc8 | | CACTVS 3.385 | CN(c1ccc(Cl)cc1)c2cc[n+](Cc3ccc(cc3)c4ccc(C[n+]5ccc(N(C)c6ccc(Cl)cc6)c7ccccc57)cc4)c8ccccc28 |
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| Formula | C46 H38 Cl2 N4 |
| Name | 1,1'-[[1,1'-biphenyl]-4,4'-diylbis(methylene)]bis{4-[(4-chlorophenyl)(methyl)amino]quinolin-1-ium};
TCD-717 |
| ChEMBL | CHEMBL1181829 |
| DrugBank | |
| ZINC | ZINC000028475173
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| PDB chain | 5w6o Chain B Residue 501
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