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BioLiP

PDB CCD ID: JNC
Number of entries in BioLiP: 2
Chemical formula: C13 H11 Cl2 N5
InChI: InChI=1S/C13H11Cl2N5/c1-16-12-11-10(17-13(15)18-12)9(19-20-11)6-7-3-2-4-8(14)5-7/h2-5H,6H2,1H3,(H,19,20)(H,16,17,18)
InChIKey: ULSNLRVQBCXMSH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNc1nc(Cl)nc2c(Cc3cccc(Cl)c3)[nH]nc12
OpenEye OEToolkits 2.0.7CNc1c2c(c([nH]n2)Cc3cccc(c3)Cl)nc(n1)Cl
Name:5-chloranyl-3-[(3-chlorophenyl)methyl]-~{N}-methyl-2~{H}-pyrazolo[4,3-d]pyrimidin-7-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).
  • 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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