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- ChemComp-RQ4: 6-methyl-5-(4-phenyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridin... -

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Basic information

EntryDatabase: PDB chemical components / ID: RQ4
NameName: 6-methyl-5-(4-phenyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylic acid

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Chemical information

Composition
Formula: C17H11F3N2O2S / Number of atoms: 36 / Formula weight: 364.342 / Formal charge: 0
Others

6vvb

Type: non-polymer / PDB classification: HETAIN / Three letter code: RQ4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6VVB
History
Create componentFeb 20, 2020
Initial releaseJul 15, 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

ACDLabs 12.01Cc1c(cc(C(O)=O)c(n1)C(F)(F)F)c3scc(c2ccccc2)n3
CACTVS 3.385Cc1nc(c(cc1c2scc(n2)c3ccccc3)C(O)=O)C(F)(F)F
OpenEye OEToolkits 2.0.7Cc1c(cc(c(n1)C(F)(F)F)C(=O)O)c2nc(cs2)c3ccccc3

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SMILES CANONICAL

CACTVS 3.385Cc1nc(c(cc1c2scc(n2)c3ccccc3)C(O)=O)C(F)(F)F
OpenEye OEToolkits 2.0.7Cc1c(cc(c(n1)C(F)(F)F)C(=O)O)c2nc(cs2)c3ccccc3

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InChI

InChI 1.03InChI=1S/C17H11F3N2O2S/c1-9-11(7-12(16(23)24)14(21-9)17(18,19)20)15-22-13(8-25-15)10-5-3-2-4-6-10/h2-8H,1H3,(H,23,24)

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InChIKey

InChI 1.03AXBBYZUKIKQBNR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-methyl-5-(4-phenyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylic acid
OpenEye OEToolkits 2.0.76-methyl-5-(4-phenyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylic acid

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PDB entries

Showing all 1 items

PDB-6vvb:
Mycobacterium tuberculosis dihydrofolate reductase in complex with 6-methyl-5-(4-phenylthiazol-2-yl)-2- (trifluoromethyl)nicotinic acid (fragment 10)

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