BioLiP

PDB

BioLiP

PDB CCD ID:

A1IA5

Number of entries in BioLiP:

Chemical formula:

C11 H7 Cl N2 O4

InChI:

InChI=1S/C11H7ClN2O4/c12-6-3-1-5(2-4-6)9-13-7(11(17)18)8(15)10(16)14-9/h1-4,15H,(H,17,18)(H,13,14,16)

InChIKey:

XNDKQQKHTBDWNQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1C2=NC(=C(C(=O)N2)O)C(=O)O)Cl
CACTVS 3.385	OC(=O)C1=C(O)C(=O)NC(=N1)c2ccc(Cl)cc2

Name:

2-(4-chlorophenyl)-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).