BioLiP

PDB

BioLiP

PDB CCD ID:

AJ8

Number of entries in BioLiP:

Chemical formula:

C17 H12 Cl N O3

InChI:

InChI=1S/C17H12ClNO3/c1-9-6-16(20)19-15-8-10(2-4-12(9)15)13-5-3-11(17(21)22)7-14(13)18/h2-8H,1H3,(H,19,20)(H,21,22)

InChIKey:

PGFIIDLKOWRJOX-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)c3ccc(c1ccc2c(c1)NC(=O)C=C2C)c(Cl)c3
OpenEye OEToolkits 1.7.6	CC1=CC(=O)Nc2c1ccc(c2)c3ccc(cc3Cl)C(=O)O
CACTVS 3.370	CC1=CC(=O)Nc2cc(ccc12)c3ccc(cc3Cl)C(O)=O

Name:

3-chloro-4-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)benzoic acid

ChEMBL:

CHEMBL2381637

ZINC:

ZINC000095921060

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).