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- ChemComp-CVN: 4-[[3,5-bis(trifluoromethyl)phenyl]amino]-1,2-benzoxazol-3-one -

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Basic information

EntryDatabase: PDB chemical components / ID: CVN
NameName: 4-[[3,5-bis(trifluoromethyl)phenyl]amino]-1,2-benzoxazol-3-one

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Chemical information

Composition
Formula: C15H8F6N2O2 / Number of atoms: 33 / Formula weight: 362.227 / Formal charge: 0
Others

6f78

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CVN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6F78
History
Create componentDec 8, 2017
Initial releaseApr 4, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 3.385FC(F)(F)c1cc(Nc2cccc3ONC(=O)c23)cc(c1)C(F)(F)F
OpenEye OEToolkits 2.0.6c1cc(c2c(c1)ONC2=O)Nc3cc(cc(c3)C(F)(F)F)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385FC(F)(F)c1cc(Nc2cccc3ONC(=O)c23)cc(c1)C(F)(F)F
OpenEye OEToolkits 2.0.6c1cc(c2c(c1)ONC2=O)Nc3cc(cc(c3)C(F)(F)F)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C15H8F6N2O2/c16-14(17,18)7-4-8(15(19,20)21)6-9(5-7)22-10-2-1-3-11-12(10)13(24)23-25-11/h1-6,22H,(H,23,24)

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InChIKey

InChI 1.03KVAIBQQTUBXORG-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.64-[[3,5-bis(trifluoromethyl)phenyl]amino]-1,2-benzoxazol-3-one

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PDB entries

Showing all 1 items

PDB-6f78:
Potent and selective Aldo-Keto Reductase 1C3 (AKR1C3) inhibitors based on the benzoisoxazole moiety: Application of a Bioisosteric Scaffold Hopping Approach to Flufenamic acid

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