BioLiP

PDB

BioLiP

PDB CCD ID:

O7I

Number of entries in BioLiP:

Chemical formula:

C22 H22 N2 O3

InChI:

InChI=1S/C22H22N2O3/c1-2-27-16-8-10-18-20(12-16)23-13-24-21(18)15-7-9-17(22(25)26)19(11-15)14-5-3-4-6-14/h7-14H,2-6H2,1H3,(H,25,26)

InChIKey:

LIZGTJPPOJGDHW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCOc1ccc2c(c1)ncnc2c3ccc(c(c3)C4CCCC4)C(=O)O
CACTVS 3.385	CCOc1ccc2c(c1)ncnc2c3ccc(C(O)=O)c(c3)C4CCCC4
ACDLabs 12.01	O=C(O)c1ccc(cc1C1CCCC1)c1ncnc2cc(ccc21)OCC

Name:

(4M)-2-cyclopentyl-4-(7-ethoxyquinazolin-4-yl)benzoic acid

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).