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- ChemComp-TX7: 2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: TX7
NameName: 2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 4-bromobenzoate

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Chemical information

Composition
Formula: C21H13Br3N2O5 / Number of atoms: 44 / Formula weight: 613.05 / Formal charge: 0
Others

6d6m

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TX7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6D6M
History
Create componentApr 23, 2018
Initial releaseAug 8, 2018
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.385[O-][N+](=O)c1ccccc1C(=O)NCc2cc(Br)cc(Br)c2OC(=O)c3ccc(Br)cc3
OpenEye OEToolkits 2.0.6c1ccc(c(c1)C(=O)NCc2cc(cc(c2OC(=O)c3ccc(cc3)Br)Br)Br)[N+](=O)[O-]

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InChI

InChI 1.03InChI=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)

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InChIKey

InChI 1.03KBKZNODCWQTWQF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012,4-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

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PDB entries

Showing all 1 items

PDB-6d6m:
The structure of ligand binding domain of LasR in complex with TP-1 homolog, compound 15

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