SEQ2FUN

BioLiP

PDB CCD ID: 09P
Number of entries in BioLiP: 50
Chemical formula: C12 H19 N3 O
InChI: InChI=1S/C12H19N3O/c1-2-16-12-8-11(9-14-10-12)15-6-3-4-13-5-7-15/h8-10,13H,2-7H2,1H3
InChIKey: RQXFSCANOMMTFZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O(c1cc(cnc1)N2CCCNCC2)CC
OpenEye OEToolkits 1.7.2CCOc1cc(cnc1)N2CCCNCC2
CACTVS 3.370CCOc1cncc(c1)N2CCCNCC2
Name:1-(5-ethoxypyridin-3-yl)-1,4-diazepane
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).