Structure of PDB 7dvk Chain C Binding Site BS01 |
|
|
|
| Ligand ID | HOF |
| InChI | InChI=1S/C19H24N2O5/c1-21(2)17(22)15-6-4-5-7-16(15)20-19(24)26-12-13-8-10-14(11-9-13)18(23)25-3/h5,7-11,15-16H,4,6,12H2,1-3H3,(H,20,24)/t15-,16-/m0/s1 |
| InChIKey | VSPPPQJKRCRPEW-HOTGVXAUSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | CN(C)C(=O)[C@H]1CCC=C[C@@H]1NC(=O)OCc2ccc(cc2)C(=O)OC | | CACTVS 3.385 | COC(=O)c1ccc(COC(=O)N[C@H]2C=CCC[C@@H]2C(=O)N(C)C)cc1 | | OpenEye OEToolkits 2.0.7 | CN(C)C(=O)C1CCC=CC1NC(=O)OCc2ccc(cc2)C(=O)OC | | CACTVS 3.385 | COC(=O)c1ccc(COC(=O)N[CH]2C=CCC[CH]2C(=O)N(C)C)cc1 |
|
| Formula | C19 H24 N2 O5 |
| Name | methyl 4-[[(1S,6S)-6-(dimethylcarbamoyl)cyclohex-2-en-1-yl]carbamoyloxymethyl]benzoate |
| ChEMBL | |
| DrugBank | |
| ZINC |
|
| PDB chain | 7dvk Chain C Residue 201
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
|
|
|
|
|
|
|
|
|
|
|
