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- ChemComp-A0F: N-[[2-(4-phenoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluorometh... -

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Basic information

EntryDatabase: PDB chemical components / ID: A0F
NameName: N-[[2-(4-phenoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
Synonyms: N-((2-(4-phenoxyphenyl)thiazol-5-yl)methyl)-2-(trifluoromethyl)pyridin-4-amine

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Chemical information

Composition
Formula: C22H16F3N3OS / Number of atoms: 46 / Formula weight: 427.442 / Formal charge: 0
Others

7qa3

Type: non-polymer / PDB classification: HETAIN / Three letter code: A0F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7QA3
History
Create componentNov 23, 2021
Modify descriptorAug 22, 2022
Initial releaseNov 23, 2022
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / 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(NCc2sc(nc2)c3ccc(Oc4ccccc4)cc3)ccn1
OpenEye OEToolkits 2.0.7c1ccc(cc1)Oc2ccc(cc2)c3ncc(s3)CNc4ccnc(c4)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385FC(F)(F)c1cc(NCc2sc(nc2)c3ccc(Oc4ccccc4)cc3)ccn1
OpenEye OEToolkits 2.0.7c1ccc(cc1)Oc2ccc(cc2)c3ncc(s3)CNc4ccnc(c4)C(F)(F)F

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InChI

InChI 1.06InChI=1S/C22H16F3N3OS/c23-22(24,25)20-12-16(10-11-26-20)27-13-19-14-28-21(30-19)15-6-8-18(9-7-15)29-17-4-2-1-3-5-17/h1-12,14H,13H2,(H,26,27)

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InChIKey

InChI 1.06GXBJUAYHTJSJOV-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7qa3:
Crystal structure of PqsR (MvfR) ligand-binding domain in complex with compound N-((2-(4-phenoxyphenyl)thiazol-5-yl)methyl)-2-(trifluoromethyl)pyridin-4-amine

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