BioLiP

PDB

BioLiP

PDB CCD ID:

69J

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.385	CCc1cc(O)c(Oc2ccccc2[N+]([O-])=O)cc1F
ACDLabs 12.01	[O-][N+](=O)c1ccccc1Oc2cc(F)c(cc2O)CC
OpenEye OEToolkits 2.0.4	CCc1cc(c(cc1F)Oc2ccccc2[N+](=O)[O-])O

Name:

5-ethyl-4-fluoro-2-(2-nitrophenoxy)phenol

ZINC:

ZINC000584904941

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).