BioLiP

PDB

BioLiP

PDB CCD ID:

Y49

Number of entries in BioLiP:

Chemical formula:

C19 H13 N5 O4

InChI:

InChI=1S/C19H13N5O4/c20-15(25)13-14-17(24(19(28)22-14)12-4-2-1-3-5-12)23-16(21-13)10-6-8-11(9-7-10)18(26)27/h1-9H,(H2,20,25)(H,22,28)(H,26,27)

InChIKey:

ZIQWXRLSVVVXBM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)N2c3c(c(nc(n3)c4ccc(cc4)C(=O)O)C(=O)N)NC2=O
CACTVS 3.385	NC(=O)c1nc(nc2N(C(=O)Nc12)c3ccccc3)c4ccc(cc4)C(O)=O

Name:

4-(6-aminocarbonyl-8-oxidanylidene-9-phenyl-7H-purin-2-yl)benzoic acid

ChEMBL:

CHEMBL5414038

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).