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BioLiP

PDB CCD ID: IUA
Number of entries in BioLiP: 2
Chemical formula: C13 H12 Cl N5
InChI: InChI=1S/C13H12ClN5/c1-15-11-10-12(18-13(14)17-11)19(8-16-10)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,15,17,18)
InChIKey: WCRQZXAGWHEAIV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNc1nc(Cl)nc2n(Cc3ccccc3)cnc12
OpenEye OEToolkits 2.0.7CNc1c2c(nc(n1)Cl)n(cn2)Cc3ccccc3
Name:2-chloranyl-~{N}-methyl-9-(phenylmethyl)purin-6-amine
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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