SEQ2FUN

BioLiP

PDB CCD ID: H0S
Number of entries in BioLiP: 3
Chemical formula: C12 H11 N5
InChI: InChI=1S/C12H11N5/c1-8-2-4-9(5-3-8)16-11-10-6-15-17-12(10)14-7-13-11/h2-7H,1H3,(H2,13,14,15,16,17)
InChIKey: TZIUGCYEFCFJRQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc(Nc2ncnc3[nH]ncc23)cc1
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)Nc2c3cn[nH]c3ncn2
ACDLabs 12.01N(c1ncnc2nncc12)c3ccc(cc3)C
Name:N-(4-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
ZINC: ZINC000001248426
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).