SEQ2FUN

BioLiP

PDB CCD ID: LDD
Number of entries in BioLiP: 1
Chemical formula: C14 H19 N O2
InChI: InChI=1S/C14H19NO2/c1-17-13-8-6-12(7-9-13)14(16)15-10-4-2-3-5-11-15/h6-9H,2-5,10-11H2,1H3
InChIKey: OOKCGNCOULVMQS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N1(CCCCCC1)C(c2ccc(cc2)OC)=O
CACTVS 3.385
OpenEye OEToolkits 2.0.6		COc1ccc(cc1)C(=O)N2CCCCCC2
Name:(azepan-1-yl)(4-methoxyphenyl)methanone
ZINC: ZINC000000123245
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).