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- ChemComp-OT8: ~{N}-[[1-(4-phenoxyphenyl)-1,2,3-triazol-4-yl]methyl]-2-(trifluor... -

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Basic information

EntryDatabase: PDB chemical components / ID: OT8
NameName: ~{N}-[[1-(4-phenoxyphenyl)-1,2,3-triazol-4-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine

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Chemical information

Composition
Formula: C21H16F3N5O / Number of atoms: 46 / Formula weight: 411.38 / Formal charge: 0
Others

6yiz

Type: non-polymer / PDB classification: HETAIN / Three letter code: OT8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6YIZ
History
Create componentApr 3, 2020
Initial releaseApr 14, 2021
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

CACTVS 3.385FC(F)(F)c1cc(NCc2cn(nn2)c3ccc(Oc4ccccc4)cc3)ccn1
OpenEye OEToolkits 2.0.7c1ccc(cc1)Oc2ccc(cc2)n3cc(nn3)CNc4ccnc(c4)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385FC(F)(F)c1cc(NCc2cn(nn2)c3ccc(Oc4ccccc4)cc3)ccn1
OpenEye OEToolkits 2.0.7c1ccc(cc1)Oc2ccc(cc2)n3cc(nn3)CNc4ccnc(c4)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C21H16F3N5O/c22-21(23,24)20-12-15(10-11-25-20)26-13-16-14-29(28-27-16)17-6-8-19(9-7-17)30-18-4-2-1-3-5-18/h1-12,14H,13H2,(H,25,26)

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InChIKey

InChI 1.03QWSDRNYEGNKRGV-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6yiz:
Crystal structure of PqsR (MvfR) ligand-binding domain in complex with triazolo-pyridine inverse agonist A

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