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- ChemComp-ULS: 3-fluoro-5-{[(7R)-7-hydroxy-1-(trifluoromethyl)-6,7-dihydro-5H-cy... -

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Basic information

EntryDatabase: PDB chemical components / ID: ULS
NameName: 3-fluoro-5-{[(7R)-7-hydroxy-1-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]oxy}benzonitrile

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Chemical information

Composition
Formula: C16H10F4N2O2 / Number of atoms: 34 / Formula weight: 338.256 / Formal charge: 0
Others

6x37

Type: non-polymer / PDB classification: HETAIN / Three letter code: ULS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6X37
History
Create componentMay 22, 2020
Initial releaseMay 26, 2021
External linksUniChem / ChemSpider / PubChem / 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 12.01N#Cc1cc(cc(c1)Oc2cnc(c3c2CCC3O)C(F)(F)F)F
CACTVS 3.385O[CH]1CCc2c(Oc3cc(F)cc(c3)C#N)cnc(c12)C(F)(F)F
OpenEye OEToolkits 2.0.7c1c(cc(cc1Oc2cnc(c3c2CCC3O)C(F)(F)F)F)C#N

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SMILES CANONICAL

CACTVS 3.385O[C@@H]1CCc2c(Oc3cc(F)cc(c3)C#N)cnc(c12)C(F)(F)F
OpenEye OEToolkits 2.0.7c1c(cc(cc1Oc2cnc(c3c2CC[C@H]3O)C(F)(F)F)F)C#N

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InChI

InChI 1.03InChI=1S/C16H10F4N2O2/c17-9-3-8(6-21)4-10(5-9)24-13-7-22-15(16(18,19)20)14-11(13)1-2-12(14)23/h3-5,7,12,23H,1-2H2/t12-/m1/s1

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InChIKey

InChI 1.03QJVMUDSPENWIOV-GFCCVEGCSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-fluoro-5-{[(7R)-7-hydroxy-1-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]oxy}benzonitrile
OpenEye OEToolkits 2.0.73-fluoranyl-5-[[(7~{R})-7-oxidanyl-1-(trifluoromethyl)-6,7-dihydro-5~{H}-cyclopenta[c]pyridin-4-yl]oxy]benzenecarbonitrile

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PDB entries

Showing all 1 items

PDB-6x37:
Crystal structure of PT3245 bound to HIF2a-B*:ARNT-B* complex

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