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

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Basic information

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

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Chemical information

Composition
Formula: C22H16Br2N2O6 / Number of atoms: 48 / Formula weight: 564.18 / Formal charge: 0
Others

6d6c

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FYD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6D6C
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 12.01C(c1ccccc1OC)(Oc3c(CNC(=O)c2ccccc2[N+]([O-])=O)cc(cc3Br)Br)=O
CACTVS 3.385COc1ccccc1C(=O)Oc2c(Br)cc(Br)cc2CNC(=O)c3ccccc3[N+]([O-])=O
OpenEye OEToolkits 2.0.6COc1ccccc1C(=O)Oc2c(cc(cc2Br)Br)CNC(=O)c3ccccc3[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.385COc1ccccc1C(=O)Oc2c(Br)cc(Br)cc2CNC(=O)c3ccccc3[N+]([O-])=O
OpenEye OEToolkits 2.0.6COc1ccccc1C(=O)Oc2c(cc(cc2Br)Br)CNC(=O)c3ccccc3[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C22H16Br2N2O6/c1-31-19-9-5-3-7-16(19)22(28)32-20-13(10-14(23)11-17(20)24)12-25-21(27)15-6-2-4-8-18(15)26(29)30/h2-11H,12H2,1H3,(H,25,27)

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InChIKey

InChI 1.03UJZBVAOLSMKIHH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 2-methoxybenzoate
OpenEye OEToolkits 2.0.6[2,4-bis(bromanyl)-6-[[(2-nitrophenyl)carbonylamino]methyl]phenyl] 2-methoxybenzoate

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PDB entries

Showing all 1 items

PDB-6d6c:
The structure of ligand binding domain of LasR in complex with TP-1 homolog, compound 12

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