Structure of PDB 7kkp Chain A Binding Site BS02 |
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| Ligand ID | 3JD |
| InChI | InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1 |
| InChIKey | PCHKPVIQAHNQLW-CQSZACIVSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.7.6 | c1cc2cn(nc2c(c1)C(=O)N)c3ccc(cc3)[C@@H]4CCCNC4 | | CACTVS 3.385 | NC(=O)c1cccc2cn(nc12)c3ccc(cc3)[C@@H]4CCCNC4 | | OpenEye OEToolkits 1.7.6 | c1cc2cn(nc2c(c1)C(=O)N)c3ccc(cc3)C4CCCNC4 | | CACTVS 3.385 | NC(=O)c1cccc2cn(nc12)c3ccc(cc3)[CH]4CCCNC4 | | ACDLabs 12.01 | O=C(c1cccc2cn(nc12)c3ccc(cc3)C4CCCNC4)N |
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| Formula | C19 H20 N4 O |
| Name | 2-{4-[(3S)-piperidin-3-yl]phenyl}-2H-indazole-7-carboxamide;
Niraparib |
| ChEMBL | CHEMBL1094636 |
| DrugBank | DB11793 |
| ZINC | ZINC000043206370
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| PDB chain | 7kkp Chain A Residue 1402
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