Chemical Components in the PDB

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TX7 : Summary

Code

TX7

One-letter code

X

Molecule name

2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 4-bromobenzoate

Systematic names

ProgramVersionName
ACDLabs 12.01 2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 4-bromobenzoate
OpenEye OEToolkits 2.0.6 [2,4-bis(bromanyl)-6-[[(2-nitrophenyl)carbonylamino]methyl]phenyl] 4-bromanylbenzoate

Formula

C21 H13 Br3 N2 O5

Formal charge

0

Molecular weight

613.05 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=[N+]([O-])c1c(cccc1)C(NCc2c(c(cc(c2)Br)Br)OC(c3ccc(Br)cc3)=O)=O
SMILES CACTVS 3.385 [O-][N+](=O)c1ccccc1C(=O)NCc2cc(Br)cc(Br)c2OC(=O)c3ccc(Br)cc3
SMILES OpenEye OEToolkits 2.0.6 c1ccc(c(c1)C(=O)NCc2cc(cc(c2OC(=O)c3ccc(cc3)Br)Br)Br)[N+](=O)[O-]
Canonical SMILES CACTVS 3.385 [O-][N+](=O)c1ccccc1C(=O)NCc2cc(Br)cc(Br)c2OC(=O)c3ccc(Br)cc3
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(c(c1)C(=O)NCc2cc(cc(c2OC(=O)c3ccc(cc3)Br)Br)Br)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C21H13Br3N2O5/c22-14-7-5-12(6-8-14)21(28)31-19-13(9-15(23)10-17(19)24)11-25-20(27)16-3-1-2-4-18(16)26(29)30/h1-10H,11H2,(H,25,27)

IUPAC InChI key

KBKZNODCWQTWQF-UHFFFAOYSA-N
TX7

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

2018-04-23

Last modified at

2018-08-03

Status

Released

Obsoleted

Not Assigned