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- ChemComp-MVT: 3,5-bis(fluoranyl)-~{N}-[5-[(2~{R})-2-(3-fluorophenyl)-3-methyl-b... -

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Basic information

EntryDatabase: PDB chemical components / ID: MVT
NameName: 3,5-bis(fluoranyl)-~{N}-[5-[(2~{R})-2-(3-fluorophenyl)-3-methyl-butyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide

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Chemical information

Composition
Formula: C19H18F3N3O2S2 / Number of atoms: 47 / Formula weight: 441.49 / Formal charge: 0
Others

6t8p

Type: non-polymer / PDB classification: HETAIN / Three letter code: MVT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6T8P
History
Create componentOct 25, 2019
Initial releaseMar 4, 2020
External linksUniChem / ChemSpider / Brenda / 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 3.385CC(C)[CH](Cc1sc(N[S](=O)(=O)c2cc(F)cc(F)c2)nn1)c3cccc(F)c3
OpenEye OEToolkits 2.0.7CC(C)C(Cc1nnc(s1)NS(=O)(=O)c2cc(cc(c2)F)F)c3cccc(c3)F

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SMILES CANONICAL

CACTVS 3.385CC(C)[C@@H](Cc1sc(N[S](=O)(=O)c2cc(F)cc(F)c2)nn1)c3cccc(F)c3
OpenEye OEToolkits 2.0.7CC(C)[C@@H](Cc1nnc(s1)NS(=O)(=O)c2cc(cc(c2)F)F)c3cccc(c3)F

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InChI

InChI 1.03InChI=1S/C19H18F3N3O2S2/c1-11(2)17(12-4-3-5-13(20)6-12)10-18-23-24-19(28-18)25-29(26,27)16-8-14(21)7-15(22)9-16/h3-9,11,17H,10H2,1-2H3,(H,24,25)/t17-/m1/s1

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InChIKey

InChI 1.03KRNZQAQFIHQJIO-QGZVFWFLSA-N

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PDB entries

Showing all 1 items

PDB-6t8p:
HKATII IN COMPLEX WITH LIGAND (2R)-N-benzyl-1-[6-methyl-5-(oxan-4-yl)-7-oxo-6H,7H-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide

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