Structure of PDB 9c9v Chain A Binding Site BS01 |
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| Ligand ID | A1AVK |
| InChI | InChI=1S/C22H23ClFN3O2/c1-13(2)12-27(22(29)26-15-8-9-20(24)19(23)10-15)14(3)18-11-25-21(28)17-7-5-4-6-16(17)18/h4-11,13-14H,12H2,1-3H3,(H,25,28)(H,26,29)/t14-/m1/s1 |
| InChIKey | GKFLVTCVDVUITL-CQSZACIVSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | C[C@H](C1=CNC(=O)c2c1cccc2)N(CC(C)C)C(=O)Nc3ccc(c(c3)Cl)F | | ACDLabs 12.01 | Fc1ccc(cc1Cl)NC(=O)N(CC(C)C)C(C)C1=CNC(=O)c2ccccc12 | | OpenEye OEToolkits 2.0.7 | CC(C)CN(C(C)C1=CNC(=O)c2c1cccc2)C(=O)Nc3ccc(c(c3)Cl)F | | CACTVS 3.385 | CC(C)CN([C@H](C)C1=CNC(=O)c2ccccc12)C(=O)Nc3ccc(F)c(Cl)c3 | | CACTVS 3.385 | CC(C)CN([CH](C)C1=CNC(=O)c2ccccc12)C(=O)Nc3ccc(F)c(Cl)c3 |
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| Formula | C22 H23 Cl F N3 O2 |
| Name | N'-(3-chloro-4-fluorophenyl)-N-(2-methylpropyl)-N-[(1R)-1-(1-oxo-1,2-dihydroisoquinolin-4-yl)ethyl]urea |
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| PDB chain | 9c9v Chain A Residue 201
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