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- ChemComp-3RN: 2-(hydroxymethyl)cyclopent-2-en-1-one -

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Basic information

EntryDatabase: PDB chemical components / ID: 3RN
NameName: 2-(hydroxymethyl)cyclopent-2-en-1-one

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Chemical information

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

3rnd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3RN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3RND
History
Create componentMay 2, 2011
Other modificationJun 16, 2011
External linksUniChem / ChemSpider / ChemicalBook / CompTox / 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 12.01O=C1C(=CCC1)CO
CACTVS 3.370OCC1=CCCC1=O
OpenEye OEToolkits 1.7.2C1CC(=O)C(=C1)CO

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SMILES CANONICAL

CACTVS 3.370OCC1=CCCC1=O
OpenEye OEToolkits 1.7.2C1CC(=O)C(=C1)CO

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InChI

InChI 1.03InChI=1S/C6H8O2/c7-4-5-2-1-3-6(5)8/h2,7H,1,3-4H2

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InChIKey

InChI 1.03DQTFESRTIZHRRO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(hydroxymethyl)cyclopent-2-en-1-one
OpenEye OEToolkits 1.7.22-(hydroxymethyl)cyclopent-2-en-1-one

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PDB entries

Showing all 2 items

PDB-3rnd:
W116I-OYE1 complexed with 2-(Hydroxymethyl)-cyclopent-2-enone

PDB-3tx9:
OYE1 complexed with 2-(Hydroxymethyl)-cyclopent-2-enone

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