SEQ2FUN

BioLiP

PDB CCD ID: WOS
Number of entries in BioLiP: 2
Chemical formula: C17 H22 N4 O
InChI: InChI=1S/C17H22N4O/c1-13-8-15(20-17(18)9-13)3-2-14-10-16(12-19-11-14)21-4-6-22-7-5-21/h8-12H,2-7H2,1H3,(H2,18,20)
InChIKey: ILLMLHPSAJJCTB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cc(cnc2)N3CCOCC3
CACTVS 3.385Cc1cc(N)nc(CCc2cncc(c2)N3CCOCC3)c1
Name:4-methyl-6-[2-(5-morpholin-4-ylpyridin-3-yl)ethyl]pyridin-2-amine
ChEMBL: CHEMBL3819644
ZINC: ZINC000584905738
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).