BioLiP

PDB

BioLiP

PDB CCD ID:

8R4

Number of entries in BioLiP:

Chemical formula:

C25 H21 N O3

InChI:

InChI=1S/C25H21NO3/c27-25(28)20-11-10-18(12-21(20)17-8-4-5-9-17)23-15-29-24-22(23)13-19(14-26-24)16-6-2-1-3-7-16/h1-3,6-7,10-15,17H,4-5,8-9H2,(H,27,28)

InChIKey:

GZZXEPJJXLJJEJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1ccc(cc1C2CCCC2)c3coc4ncc(cc34)c5ccccc5
ACDLabs 12.01	c1(c(C(O)=O)ccc(c1)c2coc3ncc(cc23)c4ccccc4)C5CCCC5
OpenEye OEToolkits 2.0.6	c1ccc(cc1)c2cc3c(coc3nc2)c4ccc(c(c4)C5CCCC5)C(=O)O

Name:

2-cyclopentyl-4-(5-phenylfuro[2,3-b]pyridin-3-yl)benzoic acid

ChEMBL:

CHEMBL4866741

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).