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Ligand ID | DWP |
InChI | InChI=1S/C21H22N4O/c1-13-17-9-8-14-12-23-20(24-16-6-4-3-5-7-16)25-19(14)21(17,2)10-15(11-22)18(13)26/h3-7,12-13,15,17H,8-10H2,1-2H3,(H,23,24,25)/t13-,15+,17-,21-/m0/s1 |
InChIKey | DXKZYIZYBKRROL-IRYHUZONSA-N |
SMILES | Software | SMILES |
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OpenEye OEToolkits 2.0.6 | CC1C2CCc3cnc(nc3C2(CC(C1=O)C#N)C)Nc4ccccc4 | CACTVS 3.385 | C[C@H]1[C@@H]2CCc3cnc(Nc4ccccc4)nc3[C@@]2(C)C[C@H](C#N)C1=O | ACDLabs 12.01 | C2Cc1cnc(nc1C3(CC(C(C(C23)C)=O)C#N)C)Nc4ccccc4 | CACTVS 3.385 | C[CH]1[CH]2CCc3cnc(Nc4ccccc4)nc3[C]2(C)C[CH](C#N)C1=O | OpenEye OEToolkits 2.0.6 | C[C@H]1[C@@H]2CCc3cnc(nc3[C@]2(C[C@@H](C1=O)C#N)C)Nc4ccccc4 |
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Formula | C21 H22 N4 O |
Name | (6aS,7S,9R,10aS)-7,10a-dimethyl-8-oxo-2-(phenylamino)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazoline-9-carbonitrile |
ChEMBL | |
DrugBank | |
ZINC |
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PDB chain | 6bkx Chain B Residue 502
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