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- ChemComp-416: (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carb... -

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Basic information

EntryDatabase: PDB chemical components / ID: 416
NameName: (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

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Chemical information

Composition
Formula: C15H14ClF3O3 / Number of atoms: 36 / Formula weight: 334.718 / Formal charge: 0
Others

3mqe

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 416 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3MQE
History
Create componentSep 13, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / DrugBank / PubChem / PubChem_TPharma / 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=C(O)C1=Cc2c(OC1C(F)(F)F)cc(c(Cl)c2)C(C)(C)C
CACTVS 3.370CC(C)(C)c1cc2O[CH](C(=Cc2cc1Cl)C(O)=O)C(F)(F)F
OpenEye OEToolkits 1.7.0CC(C)(C)c1cc2c(cc1Cl)C=C(C(O2)C(F)(F)F)C(=O)O

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SMILES CANONICAL

CACTVS 3.370CC(C)(C)c1cc2O[C@@H](C(=Cc2cc1Cl)C(O)=O)C(F)(F)F
OpenEye OEToolkits 1.7.0CC(C)(C)c1cc2c(cc1Cl)C=C([C@H](O2)C(F)(F)F)C(=O)O

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InChI

InChI 1.03InChI=1S/C15H14ClF3O3/c1-14(2,3)9-6-11-7(5-10(9)16)4-8(13(20)21)12(22-11)15(17,18)19/h4-6,12H,1-3H3,(H,20,21)/t12-/m0/s1

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InChIKey

InChI 1.03QGCKNIAMHUUUDI-LBPRGKRZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
OpenEye OEToolkits 1.7.0(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

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PDB entries

Showing all 1 items

PDB-3mqe:
Structure of SC-75416 bound at the COX-2 active site

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