SEQ2FUN

BioLiP

PDB CCD ID: RGJ
Number of entries in BioLiP: 1
Chemical formula: C19 H17 Cl F N3 O3
InChI: InChI=1S/C19H17ClFN3O3/c1-22-19(25)12-9-23-15-8-17(27-3)16(26-2)7-11(15)18(12)24-14-5-4-10(20)6-13(14)21/h4-9H,1-3H3,(H,22,25)(H,23,24)
InChIKey: MXBCVSLLTIRSIL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CNC(=O)c1cnc2cc(c(cc2c1Nc3ccc(cc3F)Cl)OC)OC
CACTVS 3.385CNC(=O)c1cnc2cc(OC)c(OC)cc2c1Nc3ccc(Cl)cc3F
Name:4-(4-CHLORO-2-FLUORO-ANILINO)-6,7-DIMETHOXY-N-METHYL-QUINOLINE-3-CARBOXAMIDE
ChEMBL: CHEMBL4783492
ZINC: ZINC000584905651
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).