SEQ2FUN

BioLiP

PDB CCD ID: VJ9
Number of entries in BioLiP: 1
Chemical formula: C9 H8 F N O4
InChI: InChI=1S/C9H8FNO4/c1-2-15-9(12)6-3-4-7(10)8(5-6)11(13)14/h3-5H,2H2,1H3
InChIKey: YONVBKVUSUGBQR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCOC(=O)c1ccc(F)c(c1)[N](=O)=O
OpenEye OEToolkits 2.0.7CCOC(=O)c1ccc(c(c1)N(=O)=O)F
ACDLabs 12.01Fc1ccc(cc1N(=O)=O)C(=O)OCC
Name:ethyl 4-fluoro-3-nitrobenzoate
ZINC: ZINC000002585983
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).