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- ChemComp-66Y: (1S,4R)-2-azabicyclo[2.2.1]hept-5-en-3-one -

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Basic information

EntryDatabase: PDB chemical components / ID: 66Y
NameName: (1S,4R)-2-azabicyclo[2.2.1]hept-5-en-3-one

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Chemical information

Composition
Formula: C6H7NO / Number of atoms: 15 / Formula weight: 109.126 / Formal charge: 0
Others

5hwg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 66Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5HWG
History
Create componentFeb 10, 2016
Initial releaseFeb 1, 2017
External linksUniChem / ChemSpider / Brenda / ChemicalBook / 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 12.01C1C2NC(=O)C1C=C2
CACTVS 3.385O=C1N[CH]2C[CH]1C=C2
OpenEye OEToolkits 2.0.4C1C2C=CC1NC2=O

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SMILES CANONICAL

CACTVS 3.385O=C1N[C@H]2C[C@@H]1C=C2
OpenEye OEToolkits 2.0.4C1[C@@H]2C=C[C@H]1NC2=O

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InChI

InChI 1.03InChI=1S/C6H7NO/c8-6-4-1-2-5(3-4)7-6/h1-2,4-5H,3H2,(H,7,8)/t4-,5+/m0/s1

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InChIKey

InChI 1.03DDUFYKNOXPZZIW-CRCLSJGQSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S,4R)-2-azabicyclo[2.2.1]hept-5-en-3-one
OpenEye OEToolkits 2.0.4(1~{R},4~{S})-3-azabicyclo[2.2.1]hept-5-en-2-one

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PDB entries

Showing all 1 items

PDB-5hwg:
Structure of a cysteine hydrolase with a negative substrate

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