SEQ2FUN

BioLiP

PDB CCD ID: IV6
Number of entries in BioLiP: 2
Chemical formula: C13 H10 Cl N5 O2
InChI: InChI=1S/C13H10ClN5O2/c1-15-10-9-11(18-13(14)17-10)19(6-16-9)8-4-2-3-7(5-8)12(20)21/h2-6H,1H3,(H,20,21)(H,15,17,18)
InChIKey: WLQURJOXOHISNV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNc1nc(Cl)nc2n(cnc12)c3cccc(c3)C(O)=O
OpenEye OEToolkits 2.0.7CNc1c2c(nc(n1)Cl)n(cn2)c3cccc(c3)C(=O)O
Name:3-[2-chloranyl-6-(methylamino)purin-9-yl]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).