Structure of PDB 6m8q Chain A Binding Site BS03 |
|
|
|
| Ligand ID | JBG |
| InChI | InChI=1S/C23H27Cl2N3O5/c1-27-7-9-28(10-8-27)11-12-33-21-17(24)14-16(20(29)19(21)25)22(30)26-18(23(31)32)13-15-5-3-2-4-6-15/h2-6,14,18,29H,7-13H2,1H3,(H,26,30)(H,31,32)/t18-/m0/s1 |
| InChIKey | XEBIFCYTYHBFTB-SFHVURJKSA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.385 | CN1CCN(CCOc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(O)=O)c(O)c2Cl)CC1 | | ACDLabs 12.01 | C1CN(CCN1C)CCOc3c(cc(C(=O)NC(Cc2ccccc2)C(O)=O)c(O)c3Cl)Cl | | OpenEye OEToolkits 2.0.6 | CN1CCN(CC1)CCOc2c(cc(c(c2Cl)O)C(=O)NC(Cc3ccccc3)C(=O)O)Cl | | OpenEye OEToolkits 2.0.6 | CN1CCN(CC1)CCOc2c(cc(c(c2Cl)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)Cl | | CACTVS 3.385 | CN1CCN(CCOc2c(Cl)cc(C(=O)N[CH](Cc3ccccc3)C(O)=O)c(O)c2Cl)CC1 |
|
| Formula | C23 H27 Cl2 N3 O5 |
| Name | N-{3,5-dichloro-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzene-1-carbonyl}-L-phenylalanine |
| ChEMBL | |
| DrugBank | |
| ZINC |
|
| PDB chain | 6m8q Chain A Residue 503
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
|
|
|
|
|
|
|
|
|
