SEQ2FUN

BioLiP

PDB CCD ID: SK6
Number of entries in BioLiP: 1
Chemical formula: C22 H23 N5
InChI: InChI=1S/C22H23N5/c1-16-10-20(27-22(24)11-16)6-5-17-12-18(15-23)14-21(13-17)26-9-7-19-4-2-3-8-25-19/h2-4,8,10-14,26H,5-7,9H2,1H3,(H2,24,27)
InChIKey: MPQMVSXQSZLJJB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc(N)nc(CCc2cc(NCCc3ccccn3)cc(c2)C#N)c1
ACDLabs 12.01N#Cc2cc(cc(NCCc1ncccc1)c2)CCc3nc(N)cc(c3)C
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cc(cc(c2)NCCc3ccccn3)C#N
Name:3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]-5-{[2-(pyridin-2-yl)ethyl]amino}benzonitrile
ChEMBL: CHEMBL3394387
ZINC: ZINC000222071365
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).