Structure of PDB 7zyw Chain D Binding Site BS02 |
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| Ligand ID | KG0 |
| InChI | InChI=1S/C20H27N3O5S/c1-4-5-15(16-8-14(9-17(24)28-16)27-10-13-6-7-13)21-19(25)20(3)11-29-18(22-20)12(2)23-26/h8-9,13,15,26H,4-7,10-11H2,1-3H3,(H,21,25)/b23-12+/t15-,20+/m1/s1 |
| InChIKey | FEAXXOSOWZCDTJ-NVUXMUDASA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | CCC[C@H](C1=CC(=CC(=O)O1)OCC2CC2)NC(=O)[C@@]3(CSC(=N3)/C(=N/O)/C)C | | OpenEye OEToolkits 2.0.7 | CCCC(C1=CC(=CC(=O)O1)OCC2CC2)NC(=O)C3(CSC(=N3)C(=NO)C)C | | CACTVS 3.385 | CCC[CH](NC(=O)[C]1(C)CSC(=N1)C(C)=NO)C2=CC(=CC(=O)O2)OCC3CC3 | | CACTVS 3.385 | CCC[C@@H](NC(=O)[C@]1(C)CSC(=N1)\C(C)=N\O)C2=CC(=CC(=O)O2)OCC3CC3 |
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| Formula | C20 H27 N3 O5 S |
| Name | (4R)-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxidanylidene-pyran-2-yl]butyl]-4-methyl-2-[(E)-C-methyl-N-oxidanyl-carbonimidoyl]-5H-1,3-thiazole-4-carboxamide |
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| PDB chain | 7zyw Chain D Residue 503
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