Structure of PDB 7kkn Chain A Binding Site BS02 |
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| Ligand ID | 2YQ |
| InChI | InChI=1S/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/t15-,16-/m1/s1 |
| InChIKey | HWGQMRYQVZSGDQ-HZPDHXFCSA-N |
| SMILES | | Software | SMILES |
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| ACDLabs 12.01 | Fc1ccc(cc1)C5Nc2c3c(cc(F)c2)C(=O)NN=C3C5c4ncnn4C | | OpenEye OEToolkits 1.9.2 | Cn1c(ncn1)[C@@H]2[C@H](Nc3cc(cc4c3C2=NNC4=O)F)c5ccc(cc5)F | | CACTVS 3.385 | Cn1ncnc1[CH]2[CH](Nc3cc(F)cc4C(=O)NN=C2c34)c5ccc(F)cc5 | | CACTVS 3.385 | Cn1ncnc1[C@@H]2[C@H](Nc3cc(F)cc4C(=O)NN=C2c34)c5ccc(F)cc5 | | OpenEye OEToolkits 1.9.2 | Cn1c(ncn1)C2C(Nc3cc(cc4c3C2=NNC4=O)F)c5ccc(cc5)F |
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| Formula | C19 H14 F2 N6 O |
| Name | (8S,9R)-5-fluoro-8-(4-fluorophenyl)-9-(1-methyl-1H-1,2,4-triazol-5-yl)-2,7,8,9-tetrahydro-3H-pyrido[4,3,2-de]phthalazin-3-one;
Talazoparib |
| ChEMBL | CHEMBL3137320 |
| DrugBank | DB11760 |
| ZINC | ZINC000072318110
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| PDB chain | 7kkn Chain A Residue 9002
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