SEQ2FUN

BioLiP

PDB CCD ID: W30
Number of entries in BioLiP: 2
Chemical formula: C17 H24 N4 O
InChI: InChI=1S/C17H24N4O/c1-13-8-15(20-17(18)9-13)5-4-14-10-16(12-19-11-14)21(2)6-7-22-3/h8-12H,4-7H2,1-3H3,(H2,18,20)
InChIKey: PDIACSYIIWCGFI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COCCN(C)c1cncc(CCc2cc(C)cc(N)n2)c1
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cc(cnc2)N(C)CCOC
Name:6-(2-(5-((2-methoxyethyl)(methyl)amino)pyridin-3-yl)ethyl)-4-methylpyridin-2-amine
ChEMBL: CHEMBL3818649
ZINC: ZINC000584905749
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).