Structure of PDB 9c61 Chain B Binding Site BS01 |
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| Ligand ID | A1AUU |
| InChI | InChI=1S/C19H22FN3O2/c20-14-1-2-17-15(10-14)16(11-22-17)12-4-7-23(8-5-12)19(25)13-3-6-21-18(24)9-13/h1-2,10-13,22H,3-9H2,(H,21,24)/t13-/m1/s1 |
| InChIKey | QDBIALQKWZMDJW-CYBMUJFWSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | Fc1ccc2[nH]cc(C3CCN(CC3)C(=O)[CH]4CCNC(=O)C4)c2c1 | | OpenEye OEToolkits 2.0.7 | c1cc2c(cc1F)c(c[nH]2)C3CCN(CC3)C(=O)C4CCNC(=O)C4 | | OpenEye OEToolkits 2.0.7 | c1cc2c(cc1F)c(c[nH]2)C3CCN(CC3)C(=O)[C@@H]4CCNC(=O)C4 | | ACDLabs 12.01 | O=C(C1CC(=O)NCC1)N1CCC(CC1)c1c[NH]c2ccc(F)cc12 | | CACTVS 3.385 | Fc1ccc2[nH]cc(C3CCN(CC3)C(=O)[C@@H]4CCNC(=O)C4)c2c1 |
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| Formula | C19 H22 F N3 O2 |
| Name | (4R)-4-[4-(5-fluoro-1H-indol-3-yl)piperidine-1-carbonyl]piperidin-2-one |
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| ZINC |
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| PDB chain | 9c61 Chain B Residue 2601
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