BioLiP

PDB

BioLiP

PDB CCD ID:

JIB

Number of entries in BioLiP:

Chemical formula:

C14 H12 Cl N5 O2

InChI:

InChI=1S/C14H12ClN5O2/c1-16-11-10-12(19-14(15)18-11)20(7-17-10)6-8-2-4-9(5-3-8)13(21)22/h2-5,7H,6H2,1H3,(H,21,22)(H,16,18,19)

InChIKey:

LLLRKPJCTLQGIS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CNc1c2c(nc(n1)Cl)n(cn2)Cc3ccc(cc3)C(=O)O
CACTVS 3.385	CNc1nc(Cl)nc2n(Cc3ccc(cc3)C(O)=O)cnc12

Name:

4-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]benzoic 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).