SEQ2FUN

BioLiP

PDB CCD ID: JKZ
Number of entries in BioLiP: 1
Chemical formula: C9 H8 F3 N O
InChI: InChI=1S/C9H8F3NO/c10-9(11,12)6-4-8(14)13-7-3-1-2-5(6)7/h4H,1-3H2,(H,13,14)
InChIKey: GSJGKNLMGQIWJH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370FC(F)(F)C1=CC(=O)NC2=C1CCC2
ACDLabs 12.01FC(F)(F)C=1C2=C(NC(=O)C=1)CCC2
OpenEye OEToolkits 1.7.0C1CC2=C(C1)NC(=O)C=C2C(F)(F)F
Name:4-(trifluoromethyl)-1,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-2-one
ChEMBL: CHEMBL1233750
ZINC: ZINC000058638834
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).