Structure of PDB 6wco Chain A Binding Site BS01 |
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| Ligand ID | X47 |
| InChI | InChI=1S/C26H31N5O2/c1-26(2,3)19-10-12-21(13-11-19)31(25(33)22-16-28-17-29-22)23(18-7-6-14-27-15-18)24(32)30-20-8-4-5-9-20/h6-7,10-17,20,23H,4-5,8-9H2,1-3H3,(H,28,29)(H,30,32)/t23-/m1/s1 |
| InChIKey | GYSUWMLOWVCSQJ-HSZRJFAPSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | CC(C)(C)c1ccc(cc1)N([C@H](c2cccnc2)C(=O)NC3CCCC3)C(=O)c4c[nH]cn4 | | CACTVS 3.385 | CC(C)(C)c1ccc(cc1)N([C@@H](C(=O)NC2CCCC2)c3cccnc3)C(=O)c4c[nH]cn4 | | OpenEye OEToolkits 2.0.7 | CC(C)(C)c1ccc(cc1)N(C(c2cccnc2)C(=O)NC3CCCC3)C(=O)c4c[nH]cn4 | | ACDLabs 12.01 | C(=O)(c1ncnc1)N(c2ccc(C(C)(C)C)cc2)C(c3cccnc3)C(NC4CCCC4)=O | | CACTVS 3.385 | CC(C)(C)c1ccc(cc1)N([CH](C(=O)NC2CCCC2)c3cccnc3)C(=O)c4c[nH]cn4 |
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| Formula | C26 H31 N5 O2 |
| Name | N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclopentylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-1H-imidazole-4-carboxamide |
| ChEMBL | |
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| PDB chain | 6wco Chain A Residue 403
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