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- ChemComp-CWA: (4R)-4-[5-(difluoromethyl)-1H-imidazol-1-yl]-3,3-dimethyl-3,4-dih... -

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Basic information

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

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Chemical information

Composition
Formula: C15H14F2N2O2 / Number of atoms: 35 / Formula weight: 292.281 / Formal charge: 0
Others

6b7e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CWA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6B7E
History
Create componentOct 5, 2017
Initial releaseDec 27, 2017
External linksUniChem / ChemSpider / ChEMBL / 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)n3cncc3C(F)F
CACTVS 3.385CC1(C)OC(=O)c2ccccc2[CH]1n3cncc3C(F)F
OpenEye OEToolkits 2.0.6CC1(C(c2ccccc2C(=O)O1)n3cncc3C(F)F)C

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C15H14F2N2O2/c1-15(2)12(19-8-18-7-11(19)13(16)17)9-5-3-4-6-10(9)14(20)21-15/h3-8,12-13H,1-2H3/t12-/m1/s1

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InChIKey

InChI 1.03LAMQMSRGFJHTEW-GFCCVEGCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4R)-4-[5-(difluoromethyl)-1H-imidazol-1-yl]-3,3-dimethyl-3,4-dihydro-1H-2-benzopyran-1-one
OpenEye OEToolkits 2.0.6(4~{R})-4-[5-[bis(fluoranyl)methyl]imidazol-1-yl]-3,3-dimethyl-4~{H}-isochromen-1-one

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PDB entries

Showing all 1 items

PDB-6b7e:
Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with (R)-4-(5-(difluoromethyl)-1H-imidazol-1-yl)-3,3-dimethylisochroman-1-one

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