SEQ2FUN

BioLiP

PDB CCD ID: EZS
Number of entries in BioLiP: 1
Chemical formula: C13 H13 F N2 O
InChI: InChI=1S/C13H13FN2O/c1-9(17)13-8-16(10(2)15-13)7-11-3-5-12(14)6-4-11/h3-6,8H,7H2,1-2H3
InChIKey: DFAWHFIZXSIPFQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C(c1cn(c(n1)C)Cc2ccc(cc2)F)(C)=O
CACTVS 3.385CC(=O)c1cn(Cc2ccc(F)cc2)c(C)n1
OpenEye OEToolkits 2.0.6Cc1nc(cn1Cc2ccc(cc2)F)C(=O)C
Name:1-{1-[(4-fluorophenyl)methyl]-2-methyl-1H-imidazol-4-yl}ethan-1-one
ZINC: ZINC000004002658
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).