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BioLiP

PDB CCD ID: I82
Number of entries in BioLiP: 2
Chemical formula: C12 H11 N5
InChI: InChI=1S/C12H11N5/c1-13-12-11-10(14-7-15-12)9(16-17-11)8-5-3-2-4-6-8/h2-7H,1H3,(H,16,17)(H,13,14,15)
InChIKey: XIEMFNUUOUPBSW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNc1ncnc2c([nH]nc12)c3ccccc3
OpenEye OEToolkits 2.0.7CNc1c2c(c([nH]n2)c3ccccc3)ncn1
Name:~{N}-methyl-3-phenyl-2~{H}-pyrazolo[4,3-d]pyrimidin-7-amine
ChEMBL: CHEMBL5205586
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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