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- ChemComp-XBH: ~{N}-[[2-(4-cyclopropylphenyl)-1,3-thiazol-5-yl]methyl]-2-(triflu... -

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Basic information

EntryDatabase: PDB chemical components / ID: XBH
NameName: ~{N}-[[2-(4-cyclopropylphenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine

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Chemical information

Composition
Formula: C19H16F3N3S / Number of atoms: 42 / Formula weight: 375.411 / Formal charge: 0
Others

7qav

Type: non-polymer / PDB classification: HETAIN / Three letter code: XBH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7QAV
History
Create componentNov 23, 2021
Modify descriptorAug 22, 2022
Initial releaseNov 30, 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(cc3)C4CC4)ccn1
OpenEye OEToolkits 2.0.7c1cc(ccc1c2ncc(s2)CNc3ccnc(c3)C(F)(F)F)C4CC4

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SMILES CANONICAL

CACTVS 3.385FC(F)(F)c1cc(NCc2sc(nc2)c3ccc(cc3)C4CC4)ccn1
OpenEye OEToolkits 2.0.7c1cc(ccc1c2ncc(s2)CNc3ccnc(c3)C(F)(F)F)C4CC4

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InChI

InChI 1.06InChI=1S/C19H16F3N3S/c20-19(21,22)17-9-15(7-8-23-17)24-10-16-11-25-18(26-16)14-5-3-13(4-6-14)12-1-2-12/h3-9,11-12H,1-2,10H2,(H,23,24)

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InChIKey

InChI 1.06MNFFCZFIFAZOEV-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

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

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