BioLiP

PDB

BioLiP

PDB CCD ID:

NHI

Number of entries in BioLiP:

Chemical formula:

C18 H14 N4 O4

InChI:

InChI=1S/C18H14N4O4/c23-16(24)11-1-5-13(6-2-11)20-15-9-10-19-18(22-15)21-14-7-3-12(4-8-14)17(25)26/h1-10H,(H,23,24)(H,25,26)(H2,19,20,21,22)

InChIKey:

PZRUXYWYONKHDD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	OC(=O)c1ccc(Nc2ccnc(Nc3ccc(cc3)C(O)=O)n2)cc1
OpenEye OEToolkits 1.7.6	c1cc(ccc1C(=O)O)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)O
ACDLabs 12.01	O=C(O)c1ccc(cc1)Nc2nc(ncc2)Nc3ccc(C(=O)O)cc3

Name:

4,4'-(pyrimidine-2,4-diyldiimino)dibenzoic acid

ChEMBL:

CHEMBL2170598

ZINC:

ZINC000004638928

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).