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- ChemComp-5OO: (~{E})-3-(2,4-dichlorophenyl)prop-2-enoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 5OO
NameName: (~{E})-3-(2,4-dichlorophenyl)prop-2-enoic acid

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Chemical information

Composition
Formula: C9H6Cl2O2 / Number of atoms: 19 / Formula weight: 217.049 / Formal charge: 0
Others

5ehw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5OO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5EHW
History
Create componentOct 30, 2015
Initial releaseMar 2, 2016
External linksUniChem / ChemSpider / Brenda / ChemicalBook / 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

CACTVS 3.385OC(=O)C=Cc1ccc(Cl)cc1Cl
OpenEye OEToolkits 2.0.4c1cc(c(cc1Cl)Cl)C=CC(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)/C=C/c1ccc(Cl)cc1Cl
OpenEye OEToolkits 2.0.4c1cc(c(cc1Cl)Cl)/C=C/C(=O)O

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InChI

InChI 1.03InChI=1S/C9H6Cl2O2/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+

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InChIKey

InChI 1.03MEBWABJHRAYGFW-DUXPYHPUSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.4(~{E})-3-(2,4-dichlorophenyl)prop-2-enoic acid

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PDB entries

Showing all 2 items

PDB-5ehw:
human carbonic anhydrase II in complex with ligand

PDB-5fnk:
Native state mass spectrometry, surface plasmon resonance and X-ray crystallography correlate strongly as a fragment screening combination

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