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- ChemComp-5UI: 1-[6-(3-propan-2-yloxyphenyl)pyridin-2-yl]-5-(trifluoromethyl)pyr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5UI
NameName: 1-[6-(3-propan-2-yloxyphenyl)pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

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Chemical information

Composition
Formula: C19H16F3N3O3 / Number of atoms: 44 / Formula weight: 391.344 / Formal charge: 0
Others

7p58

Type: non-polymer / PDB classification: HETAIN / Three letter code: 5UI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7P58
History
Create componentJul 14, 2021
Initial releaseNov 17, 2021
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC(C)Oc1cccc(c1)c2cccc(n2)n3ncc(C(O)=O)c3C(F)(F)F
OpenEye OEToolkits 2.0.7CC(C)Oc1cccc(c1)c2cccc(n2)n3c(c(cn3)C(=O)O)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385CC(C)Oc1cccc(c1)c2cccc(n2)n3ncc(C(O)=O)c3C(F)(F)F
OpenEye OEToolkits 2.0.7CC(C)Oc1cccc(c1)c2cccc(n2)n3c(c(cn3)C(=O)O)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C19H16F3N3O3/c1-11(2)28-13-6-3-5-12(9-13)15-7-4-8-16(24-15)25-17(19(20,21)22)14(10-23-25)18(26)27/h3-11H,1-2H3,(H,26,27)

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InChIKey

InChI 1.03FINLYLBWMQZNIN-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7p58:
Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction

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