BioLiP

PDB

BioLiP

PDB CCD ID:

FOV

Number of entries in BioLiP:

Chemical formula:

C13 H7 Cl F4 N2 O4 S

InChI:

InChI=1S/C13H7ClF4N2O4S/c14-7-3-8(15)5-9(4-7)19-11-2-1-10(6-12(11)20(21)22)25(23,24)13(16,17)18/h1-6,19H

InChIKey:

QONODMQQXMILPX-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=N(c1c(ccc(c1)S(C(F)(F)F)(=O)=O)Nc2cc(Cl)cc(c2)F)=O
CACTVS 3.385	Fc1cc(Cl)cc(Nc2ccc(cc2[N](=O)=O)[S](=O)(=O)C(F)(F)F)c1
OpenEye OEToolkits 2.0.6	c1cc(c(cc1S(=O)(=O)C(F)(F)F)N(=O)=O)Nc2cc(cc(c2)Cl)F

Name:

N-(3-chloro-5-fluorophenyl)-2-nitro-4-[(trifluoromethyl)sulfonyl]aniline

ChEMBL:

CHEMBL4168682

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).