Structure of PDB 7mlf Chain A Binding Site BS01 |
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| Ligand ID | C7A |
| InChI | InChI=1S/C25H32ClN3O2/c1-25(2,3)19-11-13-21(14-12-19)29(22(30)16-26)23(18-8-7-15-27-17-18)24(31)28-20-9-5-4-6-10-20/h7-8,11-15,17,20,23H,4-6,9-10,16H2,1-3H3,(H,28,31)/t23-/m1/s1 |
| InChIKey | FMBPORSTYBRWAD-HSZRJFAPSA-N |
| SMILES | | Software | SMILES |
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| ACDLabs 12.01 | CC(C)(C)c1ccc(cc1)N(C(=O)CCl)C(c1cccnc1)C(=O)NC1CCCCC1 | | CACTVS 3.385 | CC(C)(C)c1ccc(cc1)N([CH](C(=O)NC2CCCCC2)c3cccnc3)C(=O)CCl | | OpenEye OEToolkits 2.0.7 | CC(C)(C)c1ccc(cc1)N(C(c2cccnc2)C(=O)NC3CCCCC3)C(=O)CCl | | OpenEye OEToolkits 2.0.7 | CC(C)(C)c1ccc(cc1)N([C@H](c2cccnc2)C(=O)NC3CCCCC3)C(=O)CCl | | CACTVS 3.385 | CC(C)(C)c1ccc(cc1)N([C@@H](C(=O)NC2CCCCC2)c3cccnc3)C(=O)CCl |
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| Formula | C25 H32 Cl N3 O2 |
| Name | N-(4-tert-butylphenyl)-2-chloro-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]acetamide |
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| PDB chain | 7mlf Chain A Residue 401
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