SEQ2FUN

BioLiP

PDB CCD ID: IWF
Number of entries in BioLiP: 2
Chemical formula: C14 H14 Cl N5 O
InChI: InChI=1S/C14H14ClN5O/c1-16-12-11-13(19-14(15)18-12)20(8-17-11)7-9-5-3-4-6-10(9)21-2/h3-6,8H,7H2,1-2H3,(H,16,18,19)
InChIKey: LRWSDRDVQLGOLD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNc1c2c(nc(n1)Cl)n(cn2)Cc3ccccc3OC
CACTVS 3.385CNc1nc(Cl)nc2n(Cc3ccccc3OC)cnc12
Name:2-chloranyl-9-[(2-methoxyphenyl)methyl]-~{N}-methyl-purin-6-amine

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).