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- ChemComp-UTV: 1-{[2-(difluoromethoxy)phenyl]methyl}-2,2-dimethyl-1,2-dihydro-3H... -

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Basic information

EntryDatabase: PDB chemical components / ID: UTV
NameName: 1-{[2-(difluoromethoxy)phenyl]methyl}-2,2-dimethyl-1,2-dihydro-3H-indol-3-one

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Chemical information

Composition
Formula: C18H17F2NO2 / Number of atoms: 40 / Formula weight: 317.33 / Formal charge: 0
Others

6x85

Type: non-polymer / PDB classification: HETAIN / Three letter code: UTV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6X85
History
Create componentJun 2, 2020
Initial releaseJan 13, 2021
External linksUniChem / ChemSpider / 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

ACDLabs 12.01c3(CN2C(C(c1ccccc12)=O)(C)C)ccccc3OC(F)F
CACTVS 3.385CC1(C)N(Cc2ccccc2OC(F)F)c3ccccc3C1=O
OpenEye OEToolkits 2.0.7CC1(C(=O)c2ccccc2N1Cc3ccccc3OC(F)F)C

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SMILES CANONICAL

CACTVS 3.385CC1(C)N(Cc2ccccc2OC(F)F)c3ccccc3C1=O
OpenEye OEToolkits 2.0.7CC1(C(=O)c2ccccc2N1Cc3ccccc3OC(F)F)C

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InChI

InChI 1.03InChI=1S/C18H17F2NO2/c1-18(2)16(22)13-8-4-5-9-14(13)21(18)11-12-7-3-6-10-15(12)23-17(19)20/h3-10,17H,11H2,1-2H3

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InChIKey

InChI 1.03BSVSFPVFEQPRJW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-{[2-(difluoromethoxy)phenyl]methyl}-2,2-dimethyl-1,2-dihydro-3H-indol-3-one
OpenEye OEToolkits 2.0.71-[[2-[bis(fluoranyl)methoxy]phenyl]methyl]-2,2-dimethyl-indol-3-one

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PDB entries

Showing all 1 items

PDB-6x85:
Crystal Structure of TNFalpha with indolinone compound 9

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