Chemical Components in the PDB

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XA0 : Summary

Code

XA0

One-letter code

X

Molecule name

4-chloro-5-nitro-2-[(3,4,5-trifluorobenzyl)amino]benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-chloro-5-nitro-2-[(3,4,5-trifluorobenzyl)amino]benzamide
OpenEye OEToolkits 1.7.0 4-chloro-5-nitro-2-[(3,4,5-trifluorophenyl)methylamino]benzamide

Formula

C14 H9 Cl F3 N3 O3

Formal charge

0

Molecular weight

359.688 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=[N+]([O-])c1cc(c(cc1Cl)NCc2cc(F)c(F)c(F)c2)C(=O)N
SMILES CACTVS 3.370 NC(=O)c1cc(c(Cl)cc1NCc2cc(F)c(F)c(F)c2)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.7.0 c1c(cc(c(c1F)F)F)CNc2cc(c(cc2C(=O)N)[N+](=O)[O-])Cl
Canonical SMILES CACTVS 3.370 NC(=O)c1cc(c(Cl)cc1NCc2cc(F)c(F)c(F)c2)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.7.0 c1c(cc(c(c1F)F)F)CNc2cc(c(cc2C(=O)N)[N+](=O)[O-])Cl

IUPAC InChI

InChI=1S/C14H9ClF3N3O3/c15-8-4-11(7(14(19)22)3-12(8)21(23)24)20-5-6-1-9(16)13(18)10(17)2-6/h1-4,20H,5H2,(H2,19,22)

IUPAC InChI key

NORJUSOCNUXTJH-UHFFFAOYSA-N
XA0

wwPDB Information

Atom count

33 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-03-15

Last modified at

2012-08-03

Status

Released

Obsoleted

Not Assigned