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- ChemComp-FX7: 2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl oc... -

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Basic information

EntryDatabase: PDB chemical components / ID: FX7
NameName: 2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl octanoate

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Chemical information

Composition
Formula: C22H24Br2N2O5 / Number of atoms: 55 / Formula weight: 556.244 / Formal charge: 0
Others

6d6o

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FX7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6D6O
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(CCC)CCCC(Oc1c(Br)cc(Br)cc1CNC(c2ccccc2[N+]([O-])=O)=O)=O
CACTVS 3.385CCCCCCCC(=O)Oc1c(Br)cc(Br)cc1CNC(=O)c2ccccc2[N+]([O-])=O
OpenEye OEToolkits 2.0.6CCCCCCCC(=O)Oc1c(cc(cc1Br)Br)CNC(=O)c2ccccc2[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.385CCCCCCCC(=O)Oc1c(Br)cc(Br)cc1CNC(=O)c2ccccc2[N+]([O-])=O
OpenEye OEToolkits 2.0.6CCCCCCCC(=O)Oc1c(cc(cc1Br)Br)CNC(=O)c2ccccc2[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C22H24Br2N2O5/c1-2-3-4-5-6-11-20(27)31-21-15(12-16(23)13-18(21)24)14-25-22(28)17-9-7-8-10-19(17)26(29)30/h7-10,12-13H,2-6,11,14H2,1H3,(H,25,28)

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InChIKey

InChI 1.03NDEWIQZBBTYPHA-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-6d6o:
The structure of ligand binding domain of LasR in complex with TP-1 homolog, compound 17

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