Structure of PDB 8q0u Chain B Binding Site BS01 |
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| Ligand ID | IKG |
| InChI | InChI=1S/C24H23N5O5/c1-32-19-9-8-17(13-20(19)33-2)21-27-23(34-28-21)22(30)26-18(14-25)12-15-4-6-16(7-5-15)24(31)29-10-3-11-29/h4-9,13,18H,3,10-12H2,1-2H3,(H,26,30)/t18-/m1/s1 |
| InChIKey | SMNJIXFCHIEXRX-GOSISDBHSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | COc1ccc(cc1OC)c2noc(n2)C(=O)N[C@H](Cc3ccc(cc3)C(=O)N4CCC4)C#N | | OpenEye OEToolkits 2.0.7 | COc1ccc(cc1OC)c2nc(on2)C(=O)N[C@H](Cc3ccc(cc3)C(=O)N4CCC4)C#N | | OpenEye OEToolkits 2.0.7 | COc1ccc(cc1OC)c2nc(on2)C(=O)NC(Cc3ccc(cc3)C(=O)N4CCC4)C#N | | CACTVS 3.385 | COc1ccc(cc1OC)c2noc(n2)C(=O)N[CH](Cc3ccc(cc3)C(=O)N4CCC4)C#N |
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| Formula | C24 H23 N5 O5 |
| Name | ~{N}-[(1~{R})-2-[4-(azetidin-1-ylcarbonyl)phenyl]-1-cyano-ethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxamide;
ACV thioaldehyde |
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| ZINC |
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| PDB chain | 8q0u Chain B Residue 1802
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