BioLiP

PDB

BioLiP

PDB CCD ID:

018

Number of entries in BioLiP:

Chemical formula:

C12 H9 F3 N2 O2 S

InChI:

InChI=1S/C12H9F3N2O2S/c13-12(14,15)9-1-2-10(11(5-9)17(18)19)16-6-8-3-4-20-7-8/h1-5,7,16H,6H2

InChIKey:

NGKHDSWSPXFWOE-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	FC(F)(F)c1ccc(c([N+]([O-])=O)c1)NCc2ccsc2
OpenEye OEToolkits 1.5.0	c1cc(c(cc1C(F)(F)F)[N+](=O)[O-])NCc2ccsc2
CACTVS 3.341	[O-][N+](=O)c1cc(ccc1NCc2cscc2)C(F)(F)F

Name:

2-nitro-N-(thiophen-3-ylmethyl)-4-(trifluoromethyl)aniline

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).