SEQ2FUN

BioLiP

PDB CCD ID: H65
Number of entries in BioLiP: 4
Chemical formula: C19 H26 N4
InChI: InChI=1S/C19H26N4/c1-14-9-18(22-19(20)10-14)4-3-15-11-17(13-21-12-15)16-5-7-23(2)8-6-16/h9-13,16H,3-8H2,1-2H3,(H2,20,22)
InChIKey: UTFTUBTWHNJKBO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cc(cnc2)C3CCN(CC3)C
CACTVS 3.385CN1CCC(CC1)c2cncc(CCc3cc(C)cc(N)n3)c2
Name:4-methyl-6-(2-(5-(1-methylpiperidin-4-yl)pyridin-3-yl)ethyl)pyridin-2-amine
ChEMBL: CHEMBL3819551
ZINC: ZINC000584905610
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).