Structure of PDB 9bfb Chain A Binding Site BS01 |
|
|
|
| Ligand ID | A1AN9 |
| InChI | InChI=1S/C19H19ClF2N4O3S/c1-11-13(6-7-14-16(11)19(27)26(2)10-23-14)24-18-12(22)4-5-15(17(18)20)25-30(28,29)9-3-8-21/h4-7,10,24-25H,3,8-9H2,1-2H3 |
| InChIKey | VVLVISDSGRHLMB-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | Cc1c(ccc2c1C(=O)N(C=N2)C)Nc3c(ccc(c3Cl)NS(=O)(=O)CCCF)F | | CACTVS 3.385 | CN1C=Nc2ccc(Nc3c(F)ccc(N[S](=O)(=O)CCCF)c3Cl)c(C)c2C1=O | | ACDLabs 12.01 | FCCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3N=CN(C)C(=O)c3c2C)c1Cl |
|
| Formula | C19 H19 Cl F2 N4 O3 S |
| Name | N-{2-chloro-3-[(3,5-dimethyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]-4-fluorophenyl}-3-fluoropropane-1-sulfonamide |
| ChEMBL | |
| DrugBank | |
| ZINC |
|
| PDB chain | 9bfb Chain A Residue 803
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
|
|
|
|
|
|
|
