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- ChemComp-694: 4-BROMO-3-(CARBOXYMETHOXY)-5-(4-HYDROXYPHENYL)THIOPHENE-2-CARBOXY... -

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Basic information

EntryDatabase: PDB chemical components / ID: 694
NameName: 4-bromo-3-(carboxymethoxy)-5-(4-hydroxyphenyl)thiophene-2-carboxylic acid

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Chemical information

Composition
Formula: C13H9BrO6S / Number of atoms: 30 / Formula weight: 373.176 / Formal charge: 0
Others

2h4g

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 694 / Model coordinates PDB-ID: 2H4G
History
Create componentMay 30, 2006
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 10.04O=C(O)c2sc(c1ccc(O)cc1)c(Br)c2OCC(=O)O
CACTVS 3.341OC(=O)COc1c(Br)c(sc1C(O)=O)c2ccc(O)cc2
OpenEye OEToolkits 1.5.0c1cc(ccc1c2c(c(c(s2)C(=O)O)OCC(=O)O)Br)O

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SMILES CANONICAL

CACTVS 3.341OC(=O)COc1c(Br)c(sc1C(O)=O)c2ccc(O)cc2
OpenEye OEToolkits 1.5.0c1cc(ccc1c2c(c(c(s2)C(=O)O)OCC(=O)O)Br)O

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InChI

InChI 1.03InChI=1S/C13H9BrO6S/c14-9-10(20-5-8(16)17)12(13(18)19)21-11(9)6-1-3-7(15)4-2-6/h1-4,15H,5H2,(H,16,17)(H,18,19)

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InChIKey

InChI 1.03QZWUMLLRAVGBHC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-bromo-3-(carboxymethoxy)-5-(4-hydroxyphenyl)thiophene-2-carboxylic acid
OpenEye OEToolkits 1.5.04-bromo-3-(carboxymethyloxy)-5-(4-hydroxyphenyl)thiophene-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-2h4g:
Crystal structure of PTP1B with monocyclic thiophene inhibitor

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