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BioLiP

PDB CCD ID: 69J
Number of entries in BioLiP: 1
Chemical formula: C14 H12 F N O4
InChI: InChI=1S/C14H12FNO4/c1-2-9-7-12(17)14(8-10(9)15)20-13-6-4-3-5-11(13)16(18)19/h3-8,17H,2H2,1H3
InChIKey: XQDRDJODNDLLTL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCc1cc(O)c(Oc2ccccc2[N+]([O-])=O)cc1F
ACDLabs 12.01[O-][N+](=O)c1ccccc1Oc2cc(F)c(cc2O)CC
OpenEye OEToolkits 2.0.4CCc1cc(c(cc1F)Oc2ccccc2[N+](=O)[O-])O
Name:5-ethyl-4-fluoro-2-(2-nitrophenoxy)phenol
ZINC: ZINC000584904941
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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