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- ChemComp-JTH: 2,7-dihydroxy-4-(propan-2-yl)cyclohepta-2,4,6-trien-1-one -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: JTH
NameName: 2,7-dihydroxy-4-(propan-2-yl)cyclohepta-2,4,6-trien-1-one
Synonyms: beta-thujaplicinol

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Chemical information

Composition
Formula: C10H12O3 / Number of atoms: 25 / Formula weight: 180.2 / Formal charge: 0
Others

3ig1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JTH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3IG1
History
Create componentJul 29, 2009
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / ChemicalBook / CompTox / 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 11.02O=C1C(O)=CC=C(C=C1O)C(C)C
CACTVS 3.352CC(C)C1=CC=C(O)C(=O)C(=C1)O
OpenEye OEToolkits 1.7.0CC(C)C1=CC=C(C(=O)C(=C1)O)O

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SMILES CANONICAL

CACTVS 3.352CC(C)C1=CC=C(O)C(=O)C(=C1)O
OpenEye OEToolkits 1.7.0CC(C)C1=CC=C(C(=O)C(=C1)O)O

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InChI

InChI 1.03InChI=1S/C10H12O3/c1-6(2)7-3-4-8(11)10(13)9(12)5-7/h3-6H,1-2H3,(H2,11,12,13)

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InChIKey

InChI 1.03HVGNSPLLPQWYGC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 11.022,7-dihydroxy-4-(propan-2-yl)cyclohepta-2,4,6-trien-1-one
OpenEye OEToolkits 1.6.12,7-dihydroxy-4-propan-2-yl-cyclohepta-2,4,6-trien-1-one

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PDB entries

Showing all 4 items

PDB-3ig1:
HIV-1 Reverse Transcriptase with the Inhibitor beta-Thujaplicinol Bound at the RNase H Active Site

PDB-3k2p:
HIV-1 Reverse Transcriptase Isolated RnaseH Domain with the Inhibitor beta-thujaplicinol Bound at the Active Site

PDB-3v1r:
Crystal structures of the reverse transcriptase-associated ribonuclease H domain of XMRV with inhibitor beta-thujaplicinol

PDB-5c2f:
K428A mutant nuclease domain of the large terminase subunit gp2 of bacterial virus Sf6 with Manganese and beta-thujaplicinol

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