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- ChemComp-GY3: 8-(2-ethenyl-6-ethyl-4-methylphenyl)tetrahydro-7H-pyrazolo[1,2-d]... -

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Basic information

EntryDatabase: PDB chemical components / ID: GY3
NameName: 8-(2-ethenyl-6-ethyl-4-methylphenyl)tetrahydro-7H-pyrazolo[1,2-d][1,4,5]oxadiazepine-7,9(8H)-dione

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Chemical information

Composition
Formula: C18H22N2O3 / Number of atoms: 45 / Formula weight: 314.379 / Formal charge: 0
Others

3pgq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GY3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3PGQ
History
Create componentNov 5, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 12.01O=C2N3N(C(=O)C2c1c(\C=C)cc(cc1CC)C)CCOCC3
CACTVS 3.370CCc1cc(C)cc(C=C)c1C2C(=O)N3CCOCCN3C2=O
OpenEye OEToolkits 1.7.0CCc1cc(cc(c1C2C(=O)N3CCOCCN3C2=O)C=C)C

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SMILES CANONICAL

CACTVS 3.370CCc1cc(C)cc(C=C)c1C2C(=O)N3CCOCCN3C2=O
OpenEye OEToolkits 1.7.0CCc1cc(cc(c1C2C(=O)N3CCOCCN3C2=O)C=C)C

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InChI

InChI 1.03InChI=1S/C18H22N2O3/c1-4-13-10-12(3)11-14(5-2)15(13)16-17(21)19-6-8-23-9-7-20(19)18(16)22/h4,10-11,16H,1,5-9H2,2-3H3

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InChIKey

InChI 1.03CYYDMVKNZPACLF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.018-(2-ethenyl-6-ethyl-4-methylphenyl)tetrahydro-7H-pyrazolo[1,2-d][1,4,5]oxadiazepine-7,9(8H)-dione
OpenEye OEToolkits 1.7.08-(2-ethenyl-6-ethyl-4-methyl-phenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepine-7,9-dione

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PDB entries

Showing all 1 items

PDB-3pgq:
Crystal Structure of the Carboxyltransferase Domain of S. cerevisiae Acetyl CoA Carboxylase in Complex with Pinoxaden

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