SEQ2FUN

BioLiP

PDB CCD ID: JIR
Number of entries in BioLiP: 2
Chemical formula: C14 H11 Cl N6
InChI: InChI=1S/C14H11ClN6/c1-17-12-11-13(20-14(15)19-12)21(8-18-11)7-10-4-2-3-9(5-10)6-16/h2-5,8H,7H2,1H3,(H,17,19,20)
InChIKey: UCROUMGLMCLSPK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNc1c2c(nc(n1)Cl)n(cn2)Cc3cccc(c3)C#N
CACTVS 3.385CNc1nc(Cl)nc2n(Cc3cccc(c3)C#N)cnc12
Name:3-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]benzenecarbonitrile
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).