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- ChemComp-TX1: 2,4-dibromo-6-({[(2-nitrophenyl)carbonyl]amino}methyl)phenyl 2-ch... -

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Basic information

EntryDatabase: PDB chemical components / ID: TX1
NameName: 2,4-dibromo-6-({[(2-nitrophenyl)carbonyl]amino}methyl)phenyl 2-chlorobenzoate

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Chemical information

Composition
Formula: C21H13Br2ClN2O5 / Number of atoms: 44 / Formula weight: 568.599 / Formal charge: 0
Others

3ix4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TX1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3IX4
History
Create componentSep 4, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / ZINC / 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 11.02Brc2cc(Br)cc(c2OC(=O)c1ccccc1Cl)CNC(=O)c3ccccc3[N+]([O-])=O
CACTVS 3.352[O-][N+](=O)c1ccccc1C(=O)NCc2cc(Br)cc(Br)c2OC(=O)c3ccccc3Cl
OpenEye OEToolkits 1.7.0c1ccc(c(c1)C(=O)NCc2cc(cc(c2OC(=O)c3ccccc3Cl)Br)Br)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.352[O-][N+](=O)c1ccccc1C(=O)NCc2cc(Br)cc(Br)c2OC(=O)c3ccccc3Cl
OpenEye OEToolkits 1.7.0c1ccc(c(c1)C(=O)NCc2cc(cc(c2OC(=O)c3ccccc3Cl)Br)Br)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C21H13Br2ClN2O5/c22-13-9-12(11-25-20(27)15-6-2-4-8-18(15)26(29)30)19(16(23)10-13)31-21(28)14-5-1-3-7-17(14)24/h1-10H,11H2,(H,25,27)

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InChIKey

InChI 1.03WKUUVOPOQKZMFY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 11.022,4-dibromo-6-({[(2-nitrophenyl)carbonyl]amino}methyl)phenyl 2-chlorobenzoate
OpenEye OEToolkits 1.6.1[2,4-dibromo-6-[[(2-nitrophenyl)carbonylamino]methyl]phenyl] 2-chlorobenzoate

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PDB entries

Showing all 1 items

PDB-3ix4:
LasR-TP1 complex

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