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- ChemComp-DY5: (2~{S})-6-methyl-5-nitro-2-(trifluoromethyl)-2,3-dihydrochromen-4-one -

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Basic information

EntryDatabase: PDB chemical components / ID: DY5
NameName: (2~{S})-6-methyl-5-nitro-2-(trifluoromethyl)-2,3-dihydrochromen-4-one

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Chemical information

Composition
Formula: C11H8F3NO4 / Number of atoms: 27 / Formula weight: 275.181 / Formal charge: 0
Others

6fne

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DY5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6FNE
History
Create componentFeb 5, 2018
Initial releaseMar 13, 2019
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

CACTVS 3.385Cc1ccc2O[CH](CC(=O)c2c1[N+]([O-])=O)C(F)(F)F
OpenEye OEToolkits 2.0.6Cc1ccc2c(c1[N+](=O)[O-])C(=O)CC(O2)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385Cc1ccc2O[C@@H](CC(=O)c2c1[N+]([O-])=O)C(F)(F)F
OpenEye OEToolkits 2.0.6Cc1ccc2c(c1[N+](=O)[O-])C(=O)C[C@H](O2)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C11H8F3NO4/c1-5-2-3-7-9(10(5)15(17)18)6(16)4-8(19-7)11(12,13)14/h2-3,8H,4H2,1H3/t8-/m0/s1

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InChIKey

InChI 1.03KKSLSIQCLLMHCM-QMMMGPOBSA-N

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PDB entries

Showing all 1 items

PDB-6fne:
Structure of human Brag2 (Sec7-PH domains) with the inhibitor Bragsin bound to the PH domain

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