BioLiP

PDB

BioLiP

PDB CCD ID:

OWD

Number of entries in BioLiP:

Chemical formula:

C16 H11 Cl N2 O3

InChI:

InChI=1S/C16H11ClN2O3/c17-11-3-6-13-14(8-11)18-9-15(19-13)22-12-4-1-10(2-5-12)7-16(20)21/h1-6,8-9H,7H2,(H,20,21)

InChIKey:

SPHMJKAQMWKCCP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)Cc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1
ACDLabs 12.01	c2(cnc1cc(Cl)ccc1n2)Oc3ccc(CC(O)=O)cc3
OpenEye OEToolkits 2.0.7	c1cc(ccc1CC(=O)O)Oc2cnc3cc(ccc3n2)Cl

Name:

{4-[(6-chloroquinoxalin-2-yl)oxy]phenyl}acetic 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).