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- ChemComp-BXA: bromoacetic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: BXA
NameName: bromoacetic acid

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Chemical information

Composition
Formula: C2H3BrO2 / Number of atoms: 8 / Formula weight: 138.948 / Formal charge: 0
Others

3nn7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BXA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3NN7
History
Create componentJul 21, 2010
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / ChemicalBook / CompTox / DrugBank / LipidMaps / NMRShiftDB / Nikkaji / 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 12.01BrCC(=O)O
CACTVS 3.370OC(=O)CBr
OpenEye OEToolkits 1.7.0C(C(=O)O)Br

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SMILES CANONICAL

CACTVS 3.370OC(=O)CBr
OpenEye OEToolkits 1.7.0C(C(=O)O)Br

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InChI

InChI 1.03InChI=1S/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5)

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InChIKey

InChI 1.03KDPAWGWELVVRCH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01bromoacetic acid
OpenEye OEToolkits 1.7.02-bromoethanoic acid

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PDB entries

Showing all 4 items

PDB-3nn7:
Crystal structure of Thermolysin in complex with 2-bromoacetate

PDB-3r3x:
Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - Asp110Asn/Bromoacetate

PDB-4qh1:
The GLIC pentameric Ligand-Gated Ion Channel (wild-type) in complex with bromoacetate

PDB-6adc:
Crystal structure of the E148A mutant CLC-ec1 in the presence of 50mM bromoacetate

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