SEQ2FUN

BioLiP

PDB CCD ID: DUG
Number of entries in BioLiP: 0
Chemical formula: C8 H6 Cl F O3
InChI: InChI=1S/C8H6ClFO3/c9-6-3-5(1-2-7(6)10)13-4-8(11)12/h1-3H,4H2,(H,11,12)
InChIKey: JHDKSQRVPAURMA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)COc1ccc(F)c(Cl)c1
OpenEye OEToolkits 2.0.7c1cc(c(cc1OCC(=O)O)Cl)F
ACDLabs 12.01Fc1ccc(cc1Cl)OCC=O
Name:(3-chloro-4-fluorophenoxy)acetaldehyde
ZINC: ZINC000050161323
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).