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- ChemComp-QRM: 3-aminocyclohexa-1,3-diene-1-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: QRM
NameName: 3-aminocyclohexa-1,3-diene-1-carboxylic acid

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Chemical information

Composition
Formula: C7H9NO2 / Number of atoms: 19 / Formula weight: 139.152 / Formal charge: 0
Others

6v8c

Type: non-polymer / PDB classification: HETAIN / Three letter code: QRM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6V8C
History
Create componentDec 11, 2019
Modify formulaOct 20, 2020
Initial releaseDec 16, 2020
Other modificationDec 18, 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

ACDLabs 12.01C(=O)(O)C=1CCC=C(C=1)N
CACTVS 3.385NC1=CCCC(=C1)C(O)=O
OpenEye OEToolkits 2.0.7C1CC(=CC(=C1)N)C(=O)O

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SMILES CANONICAL

CACTVS 3.385NC1=CCCC(=C1)C(O)=O
OpenEye OEToolkits 2.0.7C1CC(=CC(=C1)N)C(=O)O

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InChI

InChI 1.03InChI=1S/C7H9NO2/c8-6-3-1-2-5(4-6)7(9)10/h3-4H,1-2,8H2,(H,9,10)

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InChIKey

InChI 1.03CMKSBGMWHUXBKM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-aminocyclohexa-1,3-diene-1-carboxylic acid
OpenEye OEToolkits 2.0.73-azanylcyclohexa-1,3-diene-1-carboxylic acid

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PDB entries

Showing all 1 items

PDB-6v8c:
Design, Synthesis, and Mechanism of Fluorine-substituted Cyclohexene Analogues of GAMA-Aminobutyric Acid (GABA) as Selective Ornithine Aminotransferase Inactivators

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