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- ChemComp-0TR: 2-HYDROXYCYCLOHEPTA-2,4,6-TRIEN-1-ONE -

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Basic information

EntryDatabase: PDB chemical components / ID: 0TR
NameName: 2-hydroxycyclohepta-2,4,6-trien-1-one / Synonyms: TROPOLONE

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Chemical information

Composition
Formula: C7H6O2 / Number of atoms: 15 / Formula weight: 122.121 / Formal charge: 0
Others

2y9x

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0TR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2Y9X
History
Create componentFeb 17, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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

CACTVS 3.352OC1=CC=CC=CC1=O
OpenEye OEToolkits 1.6.1C1=CC=C(C(=O)C=C1)O

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SMILES CANONICAL

CACTVS 3.352OC1=CC=CC=CC1=O
OpenEye OEToolkits 1.6.1C1=CC=C(C(=O)C=C1)O

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InChI

InChI 1.03InChI=1S/C7H6O2/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H,8,9)

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InChIKey

InChI 1.03MDYOLVRUBBJPFM-UHFFFAOYSA-N

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PDB entries

Showing all 5 items

PDB-2y9x:
Crystal structure of PPO3, a tyrosinase from Agaricus bisporus, in deoxy-form that contains additional unknown lectin-like subunit, with inhibitor tropolone

PDB-5m8o:
Crystal structure of human tyrosinase related protein 1 in complex with tropolone

PDB-5m8t:
Crystal structure of human tyrosinase related protein 1 (T391V-R374S-Y362F) in complex with tropolone

PDB-5thi:
Crystal Structure of 2-hydroxycyclohepta-2,4,6-trien-1-one bound to human carbonic anhydrase 2 L198G

PDB-5thj:
Crystal Structure of 2-hydroxycyclohepta-2,4,6-trien-1-one bound to human carbonic anhydrase 2

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