SEQ2FUN

BioLiP

PDB CCD ID: A1ARL
Number of entries in BioLiP: 4
Chemical formula: C12 H10 Cl N5
InChI: InChI=1S/C12H10ClN5/c1-18-12-8(6-16-18)11(14-7-15-12)17-10-5-3-2-4-9(10)13/h2-7H,1H3,(H,14,15,17)
InChIKey: NCHJVZNFNABCPE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1c2c(cn1)c(ncn2)Nc3ccccc3Cl
CACTVS 3.385Cn1ncc2c(Nc3ccccc3Cl)ncnc12
ACDLabs 12.01Clc1ccccc1Nc1ncnc2c1cnn2C
Name:N-(2-chlorophenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
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).