BioLiP

PDB

BioLiP

PDB CCD ID:

3DL

Number of entries in BioLiP:

Chemical formula:

C17 H12 N2 O3

InChI:

InChI=1S/C17H12N2O3/c20-14-3-1-2-13(8-14)16-10-18-9-15(19-16)11-4-6-12(7-5-11)17(21)22/h1-10,20H,(H,21,22)

InChIKey:

RUXBJTDGOHITBG-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)c3ccc(c2nc(c1cc(O)ccc1)cnc2)cc3
CACTVS 3.385	Oc1cccc(c1)c2cncc(n2)c3ccc(cc3)C(O)=O
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)O)c2cncc(n2)c3ccc(cc3)C(=O)O

Name:

4-[6-(3-hydroxyphenyl)pyrazin-2-yl]benzoic acid

ChEMBL:

CHEMBL3359881

ZINC:

ZINC000219974676

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).