Structure of PDB 8p5a Chain B Binding Site BS01 |
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| Ligand ID | X77 |
| InChI | InChI=1S/C27H33N5O2/c1-27(2,3)20-11-13-22(14-12-20)32(26(34)23-17-29-18-30-23)24(19-8-7-15-28-16-19)25(33)31-21-9-5-4-6-10-21/h7-8,11-18,21,24H,4-6,9-10H2,1-3H3,(H,29,30)(H,31,33)/t24-/m1/s1 |
| InChIKey | MUNFBYOTGGMQOS-XMMPIXPASA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | CC(C)(C)c1ccc(cc1)N([CH](C(=O)NC2CCCCC2)c3cccnc3)C(=O)c4c[nH]cn4 | | OpenEye OEToolkits 2.0.7 | CC(C)(C)c1ccc(cc1)N([C@H](c2cccnc2)C(=O)NC3CCCCC3)C(=O)c4c[nH]cn4 | | OpenEye OEToolkits 2.0.7 | CC(C)(C)c1ccc(cc1)N(C(c2cccnc2)C(=O)NC3CCCCC3)C(=O)c4c[nH]cn4 | | ACDLabs 12.01 | C(=O)(N(C(c1cccnc1)C(NC2CCCCC2)=O)c3ccc(C(C)(C)C)cc3)c4cncn4 | | CACTVS 3.385 | CC(C)(C)c1ccc(cc1)N([C@@H](C(=O)NC2CCCCC2)c3cccnc3)C(=O)c4c[nH]cn4 |
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| Formula | C27 H33 N5 O2 |
| Name | N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-1H-imidazole-4-carboxamide |
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| PDB chain | 8p5a Chain B Residue 406
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