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Ligand ID | X9Y |
InChI | InChI=1S/C32H38N8O2/c1-17(2)40-19(4)25(18(3)38-40)27-35-26-23(14-15-33-28(26)36-27)21-12-13-22-20(16-21)10-8-9-11-24(22)34-29(41)30-37-31(39-42-30)32(5,6)7/h12-17,24H,8-11H2,1-7H3,(H,34,41)(H,33,35,36)/t24-/m1/s1 |
InChIKey | XHKFYFCKCXKVPO-XMMPIXPASA-N |
SMILES | Software | SMILES |
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OpenEye OEToolkits 2.0.7 | Cc1c(c(n(n1)C(C)C)C)c2[nH]c3c(n2)c(ccn3)c4ccc5c(c4)CCCCC5NC(=O)c6nc(no6)C(C)(C)C | CACTVS 3.385 | CC(C)n1nc(C)c(c1C)c2[nH]c3nccc(c4ccc5[CH](CCCCc5c4)NC(=O)c6onc(n6)C(C)(C)C)c3n2 | ACDLabs 12.01 | c1(ccc3c(c1)CCCCC3NC(c2nc(no2)C(C)(C)C)=O)c4c5c(ncc4)nc(n5)c6c(C)nn(c6C)C(C)C | OpenEye OEToolkits 2.0.7 | Cc1c(c(n(n1)C(C)C)C)c2[nH]c3c(n2)c(ccn3)c4ccc5c(c4)CCCC[C@H]5NC(=O)c6nc(no6)C(C)(C)C | CACTVS 3.385 | CC(C)n1nc(C)c(c1C)c2[nH]c3nccc(c4ccc5[C@@H](CCCCc5c4)NC(=O)c6onc(n6)C(C)(C)C)c3n2 |
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Formula | C32 H38 N8 O2 |
Name | 3-tert-butyl-N-[(5R)-2-{2-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl}-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide |
ChEMBL | CHEMBL4877846 |
DrugBank | |
ZINC |
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PDB chain | 7kxq Chain A Residue 703
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[View ligand structure]
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