Structure of PDB 8kg5 Chain C Binding Site BS01 |
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| Ligand ID | 336 |
| InChI | InChI=1S/C27H31Br2ClN4O2/c28-20-12-19-2-1-18-13-21(30)14-22(29)24(18)25(26(19)32-15-20)17-5-9-33(10-6-17)23(35)11-16-3-7-34(8-4-16)27(31)36/h12-17,25H,1-11H2,(H2,31,36)/t25-/m1/s1 |
| InChIKey | DHMTURDWPRKSOA-RUZDIDTESA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.5.0 | c1c(cc(c2c1CCc3cc(cnc3[C@@H]2C4CCN(CC4)C(=O)CC5CCN(CC5)C(=O)N)Br)Br)Cl | | CACTVS 3.341 | NC(=O)N1CCC(CC1)CC(=O)N2CCC(CC2)[CH]3c4ncc(Br)cc4CCc5cc(Cl)cc(Br)c35 | | ACDLabs 10.04 | O=C(N4CCC(C3c1c(Br)cc(Cl)cc1CCc2cc(Br)cnc23)CC4)CC5CCN(C(=O)N)CC5 | | OpenEye OEToolkits 1.5.0 | c1c(cc(c2c1CCc3cc(cnc3C2C4CCN(CC4)C(=O)CC5CCN(CC5)C(=O)N)Br)Br)Cl | | CACTVS 3.341 | NC(=O)N1CCC(CC1)CC(=O)N2CCC(CC2)[C@H]3c4ncc(Br)cc4CCc5cc(Cl)cc(Br)c35 |
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| Formula | C27 H31 Br2 Cl N4 O2 |
| Name | 4-{2-[4-(3,10-DIBROMO-8-CHLORO-6,11-DIHYDRO-5H-BENZO[5,6]CYCLOHEPTA[1,2-B]PYRIDIN-11-YL)PIPERIDIN-1-YL]-2-OXOETHYL}PIPERIDINE-1-CARBOXAMIDE;
SCH66336 |
| ChEMBL | CHEMBL298734 |
| DrugBank | DB06448 |
| ZINC | ZINC000003950115
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| PDB chain | 8kg5 Chain A Residue 601
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