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- ChemComp-4LV: (2E)-2-methyl-3-phenylprop-2-enoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 4LV
NameName: (2E)-2-methyl-3-phenylprop-2-enoic acid

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Chemical information

Composition
Formula: C10H10O2 / Number of atoms: 22 / Formula weight: 162.185 / Formal charge: 0
Others

4za7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4LV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZA7
History
Create componentApr 14, 2015
Initial releaseJun 17, 2015
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / 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

ACDLabs 12.01C/C(C(O)=O)=C\c1ccccc1
CACTVS 3.385CC(=Cc1ccccc1)C(O)=O
OpenEye OEToolkits 1.9.2CC(=Cc1ccccc1)C(=O)O

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SMILES CANONICAL

CACTVS 3.385C\C(=C/c1ccccc1)C(O)=O
OpenEye OEToolkits 1.9.2C/C(=C\c1ccccc1)/C(=O)O

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InChI

InChI 1.03InChI=1S/C10H10O2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-7H,1H3,(H,11,12)/b8-7+

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InChIKey

InChI 1.03XNCRUNXWPDJHGV-BQYQJAHWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E)-2-methyl-3-phenylprop-2-enoic acid
OpenEye OEToolkits 1.9.2(E)-2-methyl-3-phenyl-prop-2-enoic acid

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PDB entries

Showing all 1 items

PDB-4za7:
Structure of A. niger Fdc1 in complex with alpha-methyl cinnamic acid

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