BioLiP

PDB

BioLiP

PDB CCD ID:

9W7

Number of entries in BioLiP:

Chemical formula:

C14 H11 Cl F N O4

InChI:

InChI=1S/C14H11ClFNO4/c1-2-8-5-12(18)14(7-11(8)16)21-13-4-3-9(17(19)20)6-10(13)15/h3-7,18H,2H2,1H3

InChIKey:

RGNGXGXBSAFDJR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CCc1cc(c(cc1F)Oc2ccc(cc2Cl)[N+](=O)[O-])O
ACDLabs 12.01	Clc2cc(ccc2Oc1cc(F)c(cc1O)CC)[N+]([O-])=O
CACTVS 3.385	CCc1cc(O)c(Oc2ccc(cc2Cl)[N+]([O-])=O)cc1F

Name:

2-(2-chloro-4-nitrophenoxy)-5-ethyl-4-fluorophenol

ZINC:

ZINC000221482649

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).