SEQ2FUN

BioLiP

PDB CCD ID: A1IUX
Number of entries in BioLiP: 1
Chemical formula: C17 H16 F3 N O
InChI: InChI=1S/C17H16F3NO/c1-10-15-12(7-3-5-9-14(15)22)16(21-10)11-6-2-4-8-13(11)17(18,19)20/h2,4,6,8,21H,3,5,7,9H2,1H3
InChIKey: RTQUECLFUBABIL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c2c(c([nH]1)c3ccccc3C(F)(F)F)CCCCC2=O
CACTVS 3.385Cc1[nH]c(c2CCCCC(=O)c12)c3ccccc3C(F)(F)F
Name:3-methyl-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrol-4-one
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).