BioLiP

PDB

BioLiP

PDB CCD ID:

65Y

Number of entries in BioLiP:

Chemical formula:

C22 H22 Cl N O2

InChI:

InChI=1S/C22H22ClNO2/c1-12(2)14-6-5-7-15(10-14)19-17-11-16(23)8-9-18(17)24-21(13(3)4)20(19)22(25)26/h5-13H,1-4H3,(H,25,26)

InChIKey:

XQQNZRIFDBMKDY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)c1cccc(c1)c2c3cc(Cl)ccc3nc(C(C)C)c2C(O)=O
ACDLabs 12.01	c2c3c(c1cccc(C(C)C)c1)c(c(C(C)C)nc3ccc2Cl)C(=O)O
OpenEye OEToolkits 2.0.4	CC(C)c1cccc(c1)c2c3cc(ccc3nc(c2C(=O)O)C(C)C)Cl

Name:

6-Chloro-2-isopropyl-4-(3-isopropyl-phenyl)-quinoline-3-carboxylic acid

ZINC:

ZINC000205465675

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).