|
| Ligand ID | F3J |
| InChI | InChI=1S/C34H42N8O3/c1-38-17-19-40(20-18-38)24-13-15-41(16-14-24)32(43)23-11-12-27(30(21-23)45-3)36-34-35-22-29-31(37-34)42(25-7-6-8-25)28-10-5-4-9-26(28)33(44)39(29)2/h4-5,9-12,21-22,24-25H,6-8,13-20H2,1-3H3,(H,35,36,37) |
| InChIKey | BPXUPQRJNWPFQU-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.6 | CN1CCN(CC1)C2CCN(CC2)C(=O)c3ccc(c(c3)OC)Nc4ncc5c(n4)N(c6ccccc6C(=O)N5C)C7CCC7 | | CACTVS 3.385 | COc1cc(ccc1Nc2ncc3N(C)C(=O)c4ccccc4N(C5CCC5)c3n2)C(=O)N6CCC(CC6)N7CCN(C)CC7 | | ACDLabs 12.01 | C1C(CCN(C1)C(=O)c2ccc(c(c2)OC)Nc3nc5c(cn3)N(C(=O)c4c(cccc4)N5C6CCC6)C)N7CCN(C)CC7 |
|
| Formula | C34 H42 N8 O3 |
| Name | 11-cyclobutyl-2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one |
| ChEMBL | |
| DrugBank | |
| ZINC |
|
| PDB chain | 6ciy Chain A Residue 201
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
|
|
|
