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- ChemComp-GWD: (3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-iodo-1,3-dihy... -

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Basic information

EntryDatabase: PDB chemical components / ID: GWD
NameName: (3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-iodo-1,3-dihydro-2H-indol-2-one

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Chemical information

Composition
Formula: C15H8Br2INO2 / Number of atoms: 29 / Formula weight: 520.942 / Formal charge: 0
Others

3etg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GWD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ETG
History
Create componentNov 4, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / ChemicalBook / PubChem / PubChem_TPharma / 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 10.04Brc1cc(cc(Br)c1O)\C=C3/c2cc(I)ccc2NC3=O
CACTVS 3.341Oc1c(Br)cc(cc1Br)C=C2C(=O)Nc3ccc(I)cc23
OpenEye OEToolkits 1.5.0c1cc2c(cc1I)C(=Cc3cc(c(c(c3)Br)O)Br)C(=O)N2

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SMILES CANONICAL

CACTVS 3.341Oc1c(Br)cc(cc1Br)\C=C/2C(=O)Nc3ccc(I)cc/23
OpenEye OEToolkits 1.5.0c1cc2c(cc1I)/C(=C\c3cc(c(c(c3)Br)O)Br)/C(=O)N2

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InChI

InChI 1.03InChI=1S/C15H8Br2INO2/c16-11-4-7(5-12(17)14(11)20)3-10-9-6-8(18)1-2-13(9)19-15(10)21/h1-6,20H,(H,19,21)/b10-3+

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InChIKey

InChI 1.03LMXYVLFTZRPNRV-XCVCLJGOSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-iodo-1,3-dihydro-2H-indol-2-one
OpenEye OEToolkits 1.5.0(3E)-3-[(3,5-dibromo-4-hydroxy-phenyl)methylidene]-5-iodo-1H-indol-2-one

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PDB entries

Showing all 1 items

PDB-3etg:
Glutamate dehydrogenase complexed with GW5074

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