Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

018 : Summary

Code

018

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 10.04 2-nitro-N-(thiophen-3-ylmethyl)-4-(trifluoromethyl)aniline
OpenEye OEToolkits 1.5.0 2-nitro-N-(thiophen-3-ylmethyl)-4-(trifluoromethyl)aniline

Formula

C12 H9 F3 N2 O2 S

Formal charge

0

Molecular weight

302.272 Da

SMILES

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

IUPAC 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

IUPAC InChI key

NGKHDSWSPXFWOE-UHFFFAOYSA-N
018

wwPDB Information

Atom count

29 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-05-07

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned