SEQ2FUN

BioLiP

PDB CCD ID: WLJ
Number of entries in BioLiP: 4
Chemical formula: C13 H15 F2 N O
InChI: InChI=1S/C13H15F2NO/c14-10-6-5-7-11(15)12(10)13(17)16-8-3-1-2-4-9-16/h5-7H,1-4,8-9H2
InChIKey: RRINWFXOXXUQGK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Fc1cccc(F)c1C(=O)N2CCCCCC2
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)F)C(=O)N2CCCCCC2)F
ACDLabs 12.01C1CN(CCCC1)C(c2c(cccc2F)F)=O
Name:(azepan-1-yl)(2,6-difluorophenyl)methanone
ZINC: ZINC000000035195
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).