BioLiP

PDB

BioLiP

PDB CCD ID:

9LO

Number of entries in BioLiP:

Chemical formula:

C12 H12 N6 O4

InChI:

InChI=1S/C12H12N6O4/c13-8-7(9(19)18-11(14)17-8)16-12(22)15-6-3-1-5(2-4-6)10(20)21/h1-4H,(H,20,21)(H2,15,16,22)(H5,13,14,17,18,19)

InChIKey:

PYZLZAMQAFSOFT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1cc(ccc1C(=O)O)NC(=O)NC2=C(N=C(NC2=O)N)N
CACTVS 3.385	NC1=NC(=C(NC(=O)Nc2ccc(cc2)C(O)=O)C(=O)N1)N
ACDLabs 12.01	O=C2C(NC(=O)Nc1ccc(C(=O)O)cc1)=C(N=C(N)N2)N

Name:

4-[[2,4-bis(azanyl)-6-oxidanylidene-1H-pyrimidin-5-yl]carbamoylamino]benzoic acid

ChEMBL:

CHEMBL3622700

ZINC:

ZINC000098208619

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).