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- ChemComp-BB3: 3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6-SULFONIC A... -

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Basic information

EntryDatabase: PDB chemical components / ID: BB3
NameName: 3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-benzofuran-6-sulfonic acid dimethylamide

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Chemical information

Composition
Formula: C19H17Br2NO5S / Number of atoms: 45 / Formula weight: 531.215 / Formal charge: 0
Others

1t48

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BB3 / Model coordinates PDB-ID: 1T48
History
Create componentApr 29, 2004
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / DrugBank / Nikkaji / 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 10.04Brc1cc(cc(Br)c1O)C(=O)c2c3ccc(cc3oc2CC)S(=O)(=O)N(C)C
CACTVS 3.341CCc1oc2cc(ccc2c1C(=O)c3cc(Br)c(O)c(Br)c3)[S](=O)(=O)N(C)C
OpenEye OEToolkits 1.5.0CCc1c(c2ccc(cc2o1)S(=O)(=O)N(C)C)C(=O)c3cc(c(c(c3)Br)O)Br

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SMILES CANONICAL

CACTVS 3.341CCc1oc2cc(ccc2c1C(=O)c3cc(Br)c(O)c(Br)c3)[S](=O)(=O)N(C)C
OpenEye OEToolkits 1.5.0CCc1c(c2ccc(cc2o1)S(=O)(=O)N(C)C)C(=O)c3cc(c(c(c3)Br)O)Br

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InChI

InChI 1.03InChI=1S/C19H17Br2NO5S/c1-4-15-17(18(23)10-7-13(20)19(24)14(21)8-10)12-6-5-11(9-16(12)27-15)28(25,26)22(2)3/h5-9,24H,4H2,1-3H3

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InChIKey

InChI 1.03FEYGJZKVMASWJB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-[(3,5-dibromo-4-hydroxyphenyl)carbonyl]-2-ethyl-N,N-dimethyl-1-benzofuran-6-sulfonamide
OpenEye OEToolkits 1.5.03-(3,5-dibromo-4-hydroxy-phenyl)carbonyl-2-ethyl-N,N-dimethyl-1-benzofuran-6-sulfonamide

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PDB entries

Showing all 1 items

PDB-1t48:
Allosteric Inhibition of Protein Tyrosine Phosphatase 1B

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