Structure of PDB 4kcq Chain B Binding Site BS05 |
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Ligand ID | 1QF |
InChI | InChI=1S/C27H29N5S2/c1-2-32(19-21-6-3-7-23(18-21)31-27(29)25-9-5-17-34-25)15-14-20-10-12-22(13-11-20)30-26(28)24-8-4-16-33-24/h3-13,16-18H,2,14-15,19H2,1H3,(H2,28,30)(H2,29,31) |
InChIKey | ZAOJVZLLICOZMJ-UHFFFAOYSA-N |
SMILES | Software | SMILES |
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OpenEye OEToolkits 1.7.6 | [H]/N=C(\c1cccs1)/Nc2ccc(cc2)CCN(CC)Cc3cccc(c3)N/C(=N/[H])/c4cccs4 | CACTVS 3.370 | CCN(CCc1ccc(NC(=N)c2sccc2)cc1)Cc3cccc(NC(=N)c4sccc4)c3 | ACDLabs 12.01 | s1cccc1C(=[N@H])Nc2ccc(cc2)CCN(CC)Cc3cc(ccc3)NC(=[N@H])c4sccc4 | OpenEye OEToolkits 1.7.6 | CCN(CCc1ccc(cc1)NC(=N)c2cccs2)Cc3cccc(c3)NC(=N)c4cccs4 |
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Formula | C27 H29 N5 S2 |
Name | N-(4-{2-[ethyl(3-{[(E)-imino(thiophen-2-yl)methyl]amino}benzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide |
ChEMBL | CHEMBL3128247 |
DrugBank | |
ZINC | ZINC000098208010
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PDB chain | 4kcq Chain B Residue 503
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