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- ChemComp-X3T: cyclohexa-2,5-diene-1,1-diol -

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Basic information

EntryDatabase: PDB chemical components / ID: X3T
NameName: cyclohexa-2,5-diene-1,1-diol

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Chemical information

Composition
Formula: C6H8O2 / Number of atoms: 16 / Formula weight: 112.127 / Formal charge: 0
Others

8p7u

Type: non-polymer / PDB classification: HETAIN / Three letter code: X3T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8P7U
History
Create componentMay 31, 2023
Initial releaseOct 25, 2023
External linksUniChem / ChemSpider / PubChem / 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 3.385OC1(O)C=CCC=C1
OpenEye OEToolkits 2.0.7C1C=CC(C=C1)(O)O

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SMILES CANONICAL

CACTVS 3.385OC1(O)C=CCC=C1
OpenEye OEToolkits 2.0.7C1C=CC(C=C1)(O)O

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InChI

InChI 1.06InChI=1S/C6H8O2/c7-6(8)4-2-1-3-5-6/h2-5,7-8H,1H2

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InChIKey

InChI 1.06PCGBVGIPMKGMRM-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8p7u:
The impact of molecular variants, crystallization conditions and space group on structure-ligand complexes: A case study on Bacterial Phosphotriesterase Variants and complexes

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