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- ChemComp-H2M: 1-[3'-(trifluoromethyl)[1,1'-biphenyl]-2-yl]-1,3-dihydro-2H-pyrro... -

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Basic information

EntryDatabase: PDB chemical components / ID: H2M
NameName: 1-[3'-(trifluoromethyl)[1,1'-biphenyl]-2-yl]-1,3-dihydro-2H-pyrrol-2-one

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Chemical information

Composition
Formula: C17H12F3NO / Number of atoms: 34 / Formula weight: 303.278 / Formal charge: 0
Others

5qhc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: H2M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QHC
History
Create componentJun 11, 2018
Initial releaseMar 27, 2019
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

ACDLabs 12.01c2(N1C(=O)CC=C1)ccccc2c3cccc(c3)C(F)(F)F
CACTVS 3.385FC(F)(F)c1cccc(c1)c2ccccc2N3C=CCC3=O
OpenEye OEToolkits 2.0.6c1ccc(c(c1)c2cccc(c2)C(F)(F)F)N3C=CCC3=O

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SMILES CANONICAL

CACTVS 3.385FC(F)(F)c1cccc(c1)c2ccccc2N3C=CCC3=O
OpenEye OEToolkits 2.0.6c1ccc(c(c1)c2cccc(c2)C(F)(F)F)N3C=CCC3=O

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InChI

InChI 1.03InChI=1S/C17H12F3NO/c18-17(19,20)13-6-3-5-12(11-13)14-7-1-2-8-15(14)21-10-4-9-16(21)22/h1-8,10-11H,9H2

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InChIKey

InChI 1.03AIIYIYPODZMVSU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[3'-(trifluoromethyl)[1,1'-biphenyl]-2-yl]-1,3-dihydro-2H-pyrrol-2-one
OpenEye OEToolkits 2.0.61-[2-[3-(trifluoromethyl)phenyl]phenyl]-3~{H}-pyrrol-2-one

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PDB entries

Showing all 1 items

PDB-5qhc:
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with RK4-337

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