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- ChemComp-52B: (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 52B
NameName: (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

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Chemical information

Composition
Formula: C11H5Cl2F3O3 / Number of atoms: 24 / Formula weight: 313.057 / Formal charge: 0
Others

3ln0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 52B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3LN0
History
Create componentFeb 22, 2010
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

CACTVS 3.352OC(=O)C1=Cc2cc(Cl)cc(Cl)c2O[CH]1C(F)(F)F
OpenEye OEToolkits 1.7.0c1c(cc(c2c1C=C(C(O2)C(F)(F)F)C(=O)O)Cl)Cl

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SMILES CANONICAL

CACTVS 3.352OC(=O)C1=Cc2cc(Cl)cc(Cl)c2O[C@@H]1C(F)(F)F
OpenEye OEToolkits 1.7.0c1c(cc(c2c1C=C([C@H](O2)C(F)(F)F)C(=O)O)Cl)Cl

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InChI

InChI 1.03InChI=1S/C11H5Cl2F3O3/c12-5-1-4-2-6(10(17)18)9(11(14,15)16)19-8(4)7(13)3-5/h1-3,9H,(H,17,18)/t9-/m0/s1

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InChIKey

InChI 1.03ZFKBWSREWJOSSJ-VIFPVBQESA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

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PDB entries

Showing all 1 items

PDB-3ln0:
Structure of compound 5c-S bound at the active site of COX-2

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