Structure of PDB 8gzc Chain B Binding Site BS04 |
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| Ligand ID | KQO |
| InChI | InChI=1S/C25H28FN5O3/c1-34-18-7-5-16(6-8-18)25(11-3-2-4-12-25)24(33)31-15-17(26)13-21(31)23(32)29-22-10-9-19-20(28-22)14-27-30-19/h5-10,14,17,21H,2-4,11-13,15H2,1H3,(H,27,30)(H,28,29,32)/t17-,21-/m1/s1 |
| InChIKey | CCRMEUSDGNVQDG-DYESRHJHSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | COc1ccc(cc1)C2(CCCCC2)C(=O)N3CC(CC3C(=O)Nc4ccc5c(n4)cn[nH]5)F | | CACTVS 3.385 | COc1ccc(cc1)C2(CCCCC2)C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc4ccc5[nH]ncc5n4 | | OpenEye OEToolkits 2.0.7 | COc1ccc(cc1)C2(CCCCC2)C(=O)N3C[C@@H](C[C@@H]3C(=O)Nc4ccc5c(n4)cn[nH]5)F | | CACTVS 3.385 | COc1ccc(cc1)C2(CCCCC2)C(=O)N3C[CH](F)C[CH]3C(=O)Nc4ccc5[nH]ncc5n4 |
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| Formula | C25 H28 F N5 O3 |
| Name | (2~{R},4~{R})-4-fluoranyl-1-[1-(4-methoxyphenyl)cyclohexyl]carbonyl-~{N}-(1~{H}-pyrazolo[4,3-b]pyridin-5-yl)pyrrolidine-2-carboxamide |
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| PDB chain | 8gzc Chain B Residue 1704
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