BioLiP

PDB

BioLiP

PDB CCD ID:

VLQ

Number of entries in BioLiP:

Chemical formula:

C19 H16 Cl N O2

InChI:

InChI=1S/C19H16ClNO2/c1-11(2)18-17(19(22)23)16(12-6-4-3-5-7-12)14-10-13(20)8-9-15(14)21-18/h3-11H,1-2H3,(H,22,23)

InChIKey:

CDYJYWKBTLRTHP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)c1nc2ccc(Cl)cc2c(c3ccccc3)c1C(O)=O
ACDLabs 12.01	O=C(O)c1c(c2cc(Cl)ccc2nc1C(C)C)c1ccccc1
OpenEye OEToolkits 2.0.7	CC(C)c1c(c(c2cc(ccc2n1)Cl)c3ccccc3)C(=O)O

Name:

6-chloro-4-phenyl-2-(propan-2-yl)quinoline-3-carboxylic acid

ChEMBL:

CHEMBL3947458

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).