SEQ2FUN

BioLiP

PDB CCD ID: 4V4
Number of entries in BioLiP: 6
Chemical formula: C18 H26 N4
InChI: InChI=1S/C18H26N4/c1-14-11-16(21-18(19)12-14)8-7-15-5-4-6-17(13-15)22(3)10-9-20-2/h4-6,11-13,20H,7-10H2,1-3H3,(H2,19,21)
InChIKey: MIKRWQRFDGLBCF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cccc(c2)N(C)CCNC
CACTVS 3.385CNCCN(C)c1cccc(CCc2cc(C)cc(N)n2)c1
Name:N1-(3-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)phenyl)-N1,N2-dimethylethane-1,2-diamine
ChEMBL: CHEMBL3586656
ZINC: ZINC000261137293
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).