BioLiP

PDB

BioLiP

PDB CCD ID:

AV5

Number of entries in BioLiP:

Chemical formula:

C20 H14 Cl N3 O3

InChI:

InChI=1S/C20H14ClN3O3/c1-11-22-19-17(20(27)24(11)10-16(25)26)14-4-2-3-5-15(14)23-18(19)12-6-8-13(21)9-7-12/h2-9H,10H2,1H3,(H,25,26)

InChIKey:

KIMGMXAXVXCCJI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC1=Nc2c(c3ccccc3nc2c4ccc(cc4)Cl)C(=O)N1CC(=O)O
CACTVS 3.385	CC1=Nc2c(nc3ccccc3c2C(=O)N1CC(O)=O)c4ccc(Cl)cc4

Name:

2-[5-(4-chlorophenyl)-3-methyl-1-oxidanylidene-pyrimido[4,5-c]quinolin-2-yl]ethanoic acid

ChEMBL:

CHEMBL4160873

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).