SEQ2FUN

BioLiP

PDB CCD ID: JHU
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)6-9-2-4-10(7-21)5-3-9/h2-5,8,21H,6-7H2,1H3,(H,16,18,19)
InChIKey: OEZQCNKPEFXLFB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNc1c2c(nc(n1)Cl)n(cn2)Cc3ccc(cc3)CO
CACTVS 3.385CNc1nc(Cl)nc2n(Cc3ccc(CO)cc3)cnc12
Name:[4-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]phenyl]methanol
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).