Chemical Components in the PDB

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TX1 : Summary

Code

TX1

One-letter code

X

Molecule name

2,4-dibromo-6-({[(2-nitrophenyl)carbonyl]amino}methyl)phenyl 2-chlorobenzoate

Systematic names

ProgramVersionName
ACDLabs 11.02 2,4-dibromo-6-({[(2-nitrophenyl)carbonyl]amino}methyl)phenyl 2-chlorobenzoate
OpenEye OEToolkits 1.6.1 [2,4-dibromo-6-[[(2-nitrophenyl)carbonylamino]methyl]phenyl] 2-chlorobenzoate

Formula

C21 H13 Br2 Cl N2 O5

Formal charge

0

Molecular weight

568.599 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 Brc2cc(Br)cc(c2OC(=O)c1ccccc1Cl)CNC(=O)c3ccccc3[N+]([O-])=O
SMILES CACTVS 3.352 [O-][N+](=O)c1ccccc1C(=O)NCc2cc(Br)cc(Br)c2OC(=O)c3ccccc3Cl
SMILES OpenEye OEToolkits 1.7.0 c1ccc(c(c1)C(=O)NCc2cc(cc(c2OC(=O)c3ccccc3Cl)Br)Br)[N+](=O)[O-]
Canonical SMILES CACTVS 3.352 [O-][N+](=O)c1ccccc1C(=O)NCc2cc(Br)cc(Br)c2OC(=O)c3ccccc3Cl
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc(c(c1)C(=O)NCc2cc(cc(c2OC(=O)c3ccccc3Cl)Br)Br)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C21H13Br2ClN2O5/c22-13-9-12(11-25-20(27)15-6-2-4-8-18(15)26(29)30)19(16(23)10-13)31-21(28)14-5-1-3-7-17(14)24/h1-10H,11H2,(H,25,27)

IUPAC InChI key

WKUUVOPOQKZMFY-UHFFFAOYSA-N
TX1

wwPDB Information

Atom count

44 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-09-04

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned