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- ChemComp-3IT: 2-hydroxy-3-(prop-1-en-2-yl)cyclohepta-2,4,6-trien-1-one -

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Basic information

EntryDatabase: PDB chemical components / ID: 3IT
NameName: 2-hydroxy-3-(prop-1-en-2-yl)cyclohepta-2,4,6-trien-1-one
Synonyms: 3-isopropenyl-tropolone

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Chemical information

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

4yrd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3IT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YRD
History
Create componentMar 20, 2015
Modify synonymsJun 2, 2015
Initial releaseOct 21, 2015
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / ChEMBL / 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 12.01C=C(/C)C=1C=CC=CC(=O)C=1O
CACTVS 3.385CC(=C)C1=C(O)C(=O)C=CC=C1
OpenEye OEToolkits 1.9.2CC(=C)C1=C(C(=O)C=CC=C1)O

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SMILES CANONICAL

CACTVS 3.385CC(=C)C1=C(O)C(=O)C=CC=C1
OpenEye OEToolkits 1.9.2CC(=C)C1=C(C(=O)C=CC=C1)O

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InChI

InChI 1.03InChI=1S/C10H10O2/c1-7(2)8-5-3-4-6-9(11)10(8)12/h3-6H,1H2,2H3,(H,11,12)

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InChIKey

InChI 1.03AYEFINNLGCCCNK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-hydroxy-3-(prop-1-en-2-yl)cyclohepta-2,4,6-trien-1-one
OpenEye OEToolkits 1.9.22-oxidanyl-3-prop-1-en-2-yl-cyclohepta-2,4,6-trien-1-one

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PDB entries

Showing all 1 items

PDB-4yrd:
Crystal structure of CapF with inhibitor 3-isopropenyl-tropolone

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