BioLiP

PDB

BioLiP

PDB CCD ID:

B8P

Number of entries in BioLiP:

Chemical formula:

C17 H15 N3 O3

InChI:

InChI=1S/C17H15N3O3/c21-16(22)9-8-15-17(23-11-12-5-3-4-10-18-12)20-14-7-2-1-6-13(14)19-15/h1-7,10H,8-9,11H2,(H,21,22)

InChIKey:

TXJSUZJFIYIMRT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc2c(c1)nc(c(n2)OCc3ccccn3)CCC(=O)O
ACDLabs 12.01	c21ccccc1nc(CCC(=O)O)c(n2)OCc3ccccn3
CACTVS 3.385	OC(=O)CCc1nc2ccccc2nc1OCc3ccccn3

Name:

3-{3-[(pyridin-2-yl)methoxy]quinoxalin-2-yl}propanoic acid

ChEMBL:

CHEMBL4095967

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).