Chemical Components in the PDB

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FXD : Summary

Code

FXD

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C21 H14 Br2 N2 O5

Formal charge

0

Molecular weight

534.154 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 [N+]([O-])(c1ccccc1C(=O)NCc2c(c(cc(c2)Br)Br)OC(=O)c3ccccc3)=O
SMILES CACTVS 3.385 [O-][N+](=O)c1ccccc1C(=O)NCc2cc(Br)cc(Br)c2OC(=O)c3ccccc3
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)C(=O)Oc2c(cc(cc2Br)Br)CNC(=O)c3ccccc3[N+](=O)[O-]
Canonical SMILES CACTVS 3.385 [O-][N+](=O)c1ccccc1C(=O)NCc2cc(Br)cc(Br)c2OC(=O)c3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)C(=O)Oc2c(cc(cc2Br)Br)CNC(=O)c3ccccc3[N+](=O)[O-]

IUPAC InChI

InChI=1S/C21H14Br2N2O5/c22-15-10-14(12-24-20(26)16-8-4-5-9-18(16)25(28)29)19(17(23)11-15)30-21(27)13-6-2-1-3-7-13/h1-11H,12H2,(H,24,26)

IUPAC InChI key

TYMXZAAQZPJROA-UHFFFAOYSA-N
FXD

wwPDB Information

Atom count

44 (30 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