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- ChemComp-38E: (5Z)-5-(3,5-difluoro-4-hydroxybenzylidene)-2,3-dimethyl-3,5-dihyd... -

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Basic information

EntryDatabase: PDB chemical components / ID: 38E
NameName: (5Z)-5-(3,5-difluoro-4-hydroxybenzylidene)-2,3-dimethyl-3,5-dihydro-4H-imidazol-4-one

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Chemical information

Composition
Formula: C12H10F2N2O2 / Number of atoms: 28 / Formula weight: 252.217 / Formal charge: 0
Others

4ts0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 38E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4TS0
History
Create componentJul 3, 2014
Initial releaseJul 23, 2014
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / Nikkaji / PubChem / SureChEMBL / 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 12.01O=C1C(\N=C(N1C)C)=C\c2cc(F)c(O)c(F)c2
CACTVS 3.385CN1C(=NC(=Cc2cc(F)c(O)c(F)c2)C1=O)C
OpenEye OEToolkits 1.9.2CC1=NC(=Cc2cc(c(c(c2)F)O)F)C(=O)N1C

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SMILES CANONICAL

CACTVS 3.385CN1C(=NC(=C/c2cc(F)c(O)c(F)c2)\C1=O)C
OpenEye OEToolkits 1.9.2CC1=N/C(=C\c2cc(c(c(c2)F)O)F)/C(=O)N1C

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InChI

InChI 1.03InChI=1S/C12H10F2N2O2/c1-6-15-10(12(18)16(6)2)5-7-3-8(13)11(17)9(14)4-7/h3-5,17H,1-2H3/b10-5-

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InChIKey

InChI 1.03ZDDIJYXDUBFLID-YHYXMXQVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5Z)-5-(3,5-difluoro-4-hydroxybenzylidene)-2,3-dimethyl-3,5-dihydro-4H-imidazol-4-one
OpenEye OEToolkits 1.9.2(5Z)-5-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]methylidene]-2,3-dimethyl-imidazol-4-one

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PDB entries

Showing all 5 items

PDB-4ts0:
Crystal structure of the Spinach RNA aptamer in complex with DFHBI, barium ions

PDB-4ts2:
Crystal structure of the Spinach RNA aptamer in complex with DFHBI, magnesium ions

PDB-6czh:
Structure of a redesigned beta barrel, mFAP0, bound to DFHBI

PDB-6czi:
Structure of a redesigned beta barrel, mFAP1, bound to DFHBI

PDB-6ohh:
Structure of EF1p2_mFAP2b bound to DFHBI

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