BioLiP

PDB

BioLiP

PDB CCD ID:

A1IA8

Number of entries in BioLiP:

Chemical formula:

C19 H13 N3 O4

InChI:

InChI=1S/C19H13N3O4/c20-10-9-11-5-7-12(8-6-11)13-3-1-2-4-14(13)17-21-15(19(25)26)16(23)18(24)22-17/h1-8,23H,9H2,(H,25,26)(H,21,22,24)

InChIKey:

DQXZBDKWVUQVCP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)c2ccc(cc2)CC#N)C3=NC(=C(C(=O)N3)O)C(=O)O
CACTVS 3.385	OC(=O)C1=C(O)C(=O)NC(=N1)c2ccccc2c3ccc(CC#N)cc3

Name:

2-[2-[4-(cyanomethyl)phenyl]phenyl]-5-oxidanyl-6-oxidanylidene-1H-pyrimidine-4-carboxylic 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).