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- ChemComp-B89: (5S)-2-[(1E)-N-{[(2E)-3-chloroprop-2-en-1-yl]oxy}propanimidoyl]-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: B89
NameName: (5S)-2-[(1E)-N-{[(2E)-3-chloroprop-2-en-1-yl]oxy}propanimidoyl]-3-hydroxy-5-(tetrahydro-2H-pyran-4-yl)cyclohex-2-en-1-one
Synonyms: tepraloxydim

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Chemical information

Composition
Formula: C17H24ClNO4 / Number of atoms: 47 / Formula weight: 341.83 / Formal charge: 0
Others

3k8x

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B89 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3K8X
History
Create componentOct 19, 2009
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / PubChem / 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 11.02Cl[C@H]=CCO\N=C(\C=2C(=O)CC(C1CCOCC1)CC=2O)CC
CACTVS 3.352CCC(=NOCC=CCl)C1=C(O)C[CH](CC1=O)C2CCOCC2
OpenEye OEToolkits 1.7.0CCC(=NOCC=CCl)C1=C(CC(CC1=O)C2CCOCC2)O

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SMILES CANONICAL

CACTVS 3.352CC\C(=N/OC/C=C/Cl)C1=C(O)C[C@@H](CC1=O)C2CCOCC2
OpenEye OEToolkits 1.7.0CC/C(=N\OC/C=C/Cl)/C1=C(C[C@@H](CC1=O)C2CCOCC2)O

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InChI

InChI 1.03InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3/b6-3+,19-14+/t13-/m0/s1

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InChIKey

InChI 1.03IOYNQIMAUDJVEI-FGWLPLFYSA-N

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SYSTEMATIC NAME

ACDLabs 11.02(5S)-2-[(1E)-N-{[(2E)-3-chloroprop-2-en-1-yl]oxy}propanimidoyl]-3-hydroxy-5-(tetrahydro-2H-pyran-4-yl)cyclohex-2-en-1-one
OpenEye OEToolkits 1.6.1(5S)-2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethyl-carbonimidoyl]-3-hydroxy-5-(oxan-4-yl)cyclohex-2-en-1-one

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PDB entries

Showing all 1 items

PDB-3k8x:
Crystal structure of the carboxyltransferase domain of acetyl-coenzyme A carboxylase in complex with tepraloxydim

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