Structure of PDB 5v84 Chain B Binding Site BS01 |
|
|
|
| Ligand ID | 96V |
| InChI | InChI=1S/C26H32N4O2/c1-5-13-30-17-23(22-16-18(2)27-24(22)26(30)32)25(31)28(4)21-11-14-29(15-12-21)19(3)20-9-7-6-8-10-20/h5-10,16-17,19,21,27H,1,11-15H2,2-4H3/t19-/m0/s1 |
| InChIKey | WFCPQMAYBTUYAR-IBGZPJMESA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.6 | Cc1cc2c([nH]1)C(=O)N(C=C2C(=O)N(C)C3CCN(CC3)C(C)c4ccccc4)CC=C | | ACDLabs 12.01 | c12C(=CN(C(c1nc(c2)C)=O)C\C=C)C(=O)N(C)C3CCN(CC3)C(c4ccccc4)C | | CACTVS 3.385 | C[CH](N1CCC(CC1)N(C)C(=O)C2=CN(CC=C)C(=O)c3[nH]c(C)cc23)c4ccccc4 | | OpenEye OEToolkits 2.0.6 | Cc1cc2c([nH]1)C(=O)N(C=C2C(=O)N(C)C3CCN(CC3)[C@@H](C)c4ccccc4)CC=C | | CACTVS 3.385 | C[C@H](N1CCC(CC1)N(C)C(=O)C2=CN(CC=C)C(=O)c3[nH]c(C)cc23)c4ccccc4 |
|
| Formula | C26 H32 N4 O2 |
| Name | N,2-dimethyl-7-oxo-N-{1-[(1S)-1-phenylethyl]piperidin-4-yl}-6-(prop-2-en-1-yl)-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-4- carboxamide;
6-allyl-N,2-dimethyl-7-oxo-N-(1-(1-phenylethyl)piperidin-4-yl)-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-4-carboxamide |
| ChEMBL | CHEMBL4077529 |
| DrugBank | |
| ZINC |
|
| PDB chain | 5v84 Chain B Residue 601
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
|
|
|
|
|
| Enzyme Commision number |
? |
|
|
|
|
|
