Structure of PDB 7ene Chain B Binding Site BS01 |
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| Ligand ID | J7R |
| InChI | InChI=1S/C24H24BrN5O4/c1-26-23(31)17-10-15(25)11-21(30(33)34)22(17)28-19-8-4-5-9-20(19)29-24(32)18-13-27-12-14-6-2-3-7-16(14)18/h2-3,6-7,10-13,19-20,28H,4-5,8-9H2,1H3,(H,26,31)(H,29,32)/t19-,20+/m1/s1 |
| InChIKey | BPLNOSFMIIASSJ-UXHICEINSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | CNC(=O)c1cc(cc(c1NC2CCCCC2NC(=O)c3cncc4c3cccc4)N(=O)=O)Br | | CACTVS 3.385 | CNC(=O)c1cc(Br)cc(c1N[C@@H]2CCCC[C@@H]2NC(=O)c3cncc4ccccc34)[N](=O)=O | | CACTVS 3.385 | CNC(=O)c1cc(Br)cc(c1N[CH]2CCCC[CH]2NC(=O)c3cncc4ccccc34)[N](=O)=O | | OpenEye OEToolkits 2.0.7 | CNC(=O)c1cc(cc(c1N[C@@H]2CCCC[C@@H]2NC(=O)c3cncc4c3cccc4)N(=O)=O)Br |
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| Formula | C24 H24 Br N5 O4 |
| Name | ~{N}-[(1~{S},2~{R})-2-[[4-bromanyl-2-(methylcarbamoyl)-6-nitro-phenyl]amino]cyclohexyl]isoquinoline-4-carboxamide |
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| DrugBank | |
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| PDB chain | 7ene Chain B Residue 401
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