SEQ2FUN

BioLiP

PDB CCD ID: 1QO
Number of entries in BioLiP: 2
Chemical formula: C16 H14 N4
InChI: InChI=1S/C16H14N4/c1-2-5-13(6-3-1)11-19-16-18-10-8-15(20-16)14-7-4-9-17-12-14/h1-10,12H,11H2,(H,18,19,20)
InChIKey: JTYLHRZXSYVYMO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370C(Nc1nccc(n1)c2cccnc2)c3ccccc3
ACDLabs 12.01n1c(ccnc1NCc2ccccc2)c3cccnc3
OpenEye OEToolkits 1.7.6c1ccc(cc1)CNc2nccc(n2)c3cccnc3
Name:N-benzyl-4-(pyridin-3-yl)pyrimidin-2-amine
ZINC: ZINC000095920868
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).