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- ChemComp-FN0: (3S)-5,7-ditert-butyl-3-oxidanyl-3-(trifluoromethyl)-1-benzofuran... -

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Basic information

EntryDatabase: PDB chemical components / ID: FN0
NameName: (3S)-5,7-ditert-butyl-3-oxidanyl-3-(trifluoromethyl)-1-benzofuran-2-one

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Chemical information

Composition
Formula: C17H21F3O3 / Number of atoms: 44 / Formula weight: 330.342 / Formal charge: 0
Others

7c7q

Type: non-polymer / PDB classification: HETAIN / Three letter code: FN0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7C7Q
History
Create componentJun 3, 2020
Initial releaseJul 1, 2020
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 3.385CC(C)(C)c1cc(c2OC(=O)[C](O)(c2c1)C(F)(F)F)C(C)(C)C
OpenEye OEToolkits 2.0.7CC(C)(C)c1cc2c(c(c1)C(C)(C)C)OC(=O)C2(C(F)(F)F)O

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)c1cc(c2OC(=O)[C@@](O)(c2c1)C(F)(F)F)C(C)(C)C
OpenEye OEToolkits 2.0.7CC(C)(C)c1cc2c(c(c1)C(C)(C)C)OC(=O)[C@@]2(C(F)(F)F)O

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InChI

InChI 1.03InChI=1S/C17H21F3O3/c1-14(2,3)9-7-10(15(4,5)6)12-11(8-9)16(22,13(21)23-12)17(18,19)20/h7-8,22H,1-6H3/t16-/m0/s1

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InChIKey

InChI 1.03RVNOANDLZIIFHB-INIZCTEOSA-N

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