SEQ2FUN

BioLiP

PDB CCD ID: 3Q0
Number of entries in BioLiP: 1
Chemical formula: C13 H15 N7
InChI: InChI=1S/C13H15N7/c1-2-16-11-6-9(17-13(15)18-11)7-3-4-8-10(5-7)19-20-12(8)14/h3-6H,2H2,1H3,(H3,14,19,20)(H3,15,16,17,18)
InChIKey: RIXHCYHQTKRWDU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCNc1cc(nc(n1)N)c2ccc3c(c2)n[nH]c3N
CACTVS 3.370CCNc1cc(nc(N)n1)c2ccc3c(N)[nH]nc3c2
ACDLabs 12.01n1c2cc(ccc2c(N)n1)c3nc(nc(NCC)c3)N
Name:6-(3-amino-2H-indazol-6-yl)-N~4~-ethylpyrimidine-2,4-diamine
ChEMBL: CHEMBL1614771
ZINC: ZINC000064502323
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).