BioLiP

PDB

BioLiP

PDB CCD ID:

QY1

Number of entries in BioLiP:

Chemical formula:

C23 H23 N O3

InChI:

InChI=1S/C23H23NO3/c25-23(26)22(17-6-1-2-7-17)18-10-13-20(14-11-18)27-15-19-12-9-16-5-3-4-8-21(16)24-19/h3-5,8-14,17,22H,1-2,6-7,15H2,(H,25,26)/t22-/m1/s1

InChIKey:

ZEYYDOLCHFETHQ-JOCHJYFZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)ccc(n2)COc3ccc(cc3)[C@@H](C4CCCC4)C(=O)O
CACTVS 3.385	OC(=O)[CH](C1CCCC1)c2ccc(OCc3ccc4ccccc4n3)cc2
CACTVS 3.385	OC(=O)[C@H](C1CCCC1)c2ccc(OCc3ccc4ccccc4n3)cc2
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)ccc(n2)COc3ccc(cc3)C(C4CCCC4)C(=O)O
ACDLabs 12.01	c1cccc2ccc(nc12)COc3ccc(cc3)C(C(=O)O)C4CCCC4

Name:

(2R)-cyclopentyl{4-[(quinolin-2-yl)methoxy]phenyl}acetic acid

ChEMBL:

CHEMBL88712

DrugBank:

DB16346

ZINC:

ZINC000000598193

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).