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- ChemComp-CW4: (4R)-4-(5-ethenyl-1H-imidazol-1-yl)-3,3-dimethyl-3,4-dihydro-1H-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: CW4
NameName: (4R)-4-(5-ethenyl-1H-imidazol-1-yl)-3,3-dimethyl-3,4-dihydro-1H-2-benzopyran-1-one

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Chemical information

Composition
Formula: C16H16N2O2 / Number of atoms: 36 / Formula weight: 268.31 / Formal charge: 0
Others

6b7f

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CW4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6B7F
History
Create componentOct 5, 2017
Other modificationNov 14, 2017
Initial releaseDec 27, 2017
External linksUniChem / ChemSpider / PubChem / 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 12.01c1cc2C(C(C)(C)OC(c2cc1)=O)n3cncc3[C@H]=C
CACTVS 3.385CC1(C)OC(=O)c2ccccc2[CH]1n3cncc3C=C
OpenEye OEToolkits 2.0.6CC1(C(c2ccccc2C(=O)O1)n3cncc3C=C)C

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SMILES CANONICAL

CACTVS 3.385CC1(C)OC(=O)c2ccccc2[C@H]1n3cncc3C=C
OpenEye OEToolkits 2.0.6CC1([C@@H](c2ccccc2C(=O)O1)n3cncc3C=C)C

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InChI

InChI 1.03InChI=1S/C16H16N2O2/c1-4-11-9-17-10-18(11)14-12-7-5-6-8-13(12)15(19)20-16(14,2)3/h4-10,14H,1H2,2-3H3/t14-/m1/s1

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InChIKey

InChI 1.03OENGIJBYVFYSCZ-CQSZACIVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4R)-4-(5-ethenyl-1H-imidazol-1-yl)-3,3-dimethyl-3,4-dihydro-1H-2-benzopyran-1-one
OpenEye OEToolkits 2.0.6(4~{R})-4-(5-ethenylimidazol-1-yl)-3,3-dimethyl-4~{H}-isochromen-1-one

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PDB entries

Showing all 1 items

PDB-6b7f:
Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with (R)-3,3-dimethyl-4-(5-vinyl-1H-imidazol-1-yl)isochroman-1-one

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