Structure of PDB 7gn2 Chain A Binding Site BS01 |
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| Ligand ID | RS6 |
| InChI | InChI=1S/C24H22ClFN4O3/c1-13(2)28-22(31)12-30-11-20(19-8-15(25)3-5-18(19)24(30)33)23(32)29-21-10-27-9-14-7-16(26)4-6-17(14)21/h3-10,13,20H,11-12H2,1-2H3,(H,28,31)(H,29,32)/t20-/m1/s1 |
| InChIKey | MMRWQEDBDJLRBA-HXUWFJFHSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | CC(C)NC(=O)CN1CC(c2cc(ccc2C1=O)Cl)C(=O)Nc3cncc4c3ccc(c4)F | | CACTVS 3.385 | CC(C)NC(=O)CN1C[C@@H](C(=O)Nc2cncc3cc(F)ccc23)c4cc(Cl)ccc4C1=O | | ACDLabs 12.01 | Fc1ccc2c(c1)cncc2NC(=O)C1CN(CC(=O)NC(C)C)C(=O)c2ccc(Cl)cc21 | | OpenEye OEToolkits 2.0.7 | CC(C)NC(=O)CN1C[C@H](c2cc(ccc2C1=O)Cl)C(=O)Nc3cncc4c3ccc(c4)F | | CACTVS 3.385 | CC(C)NC(=O)CN1C[CH](C(=O)Nc2cncc3cc(F)ccc23)c4cc(Cl)ccc4C1=O |
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| Formula | C24 H22 Cl F N4 O3 |
| Name | (4S)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-1-oxo-2-{2-oxo-2-[(propan-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinoline-4-carboxamide |
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| PDB chain | 7gn2 Chain A Residue 408
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