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- ChemComp-ULG: (1R)-4-(3,5-difluorophenoxy)-7-(trifluoromethyl)-2,3-dihydro-1H-i... -

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Basic information

EntryDatabase: PDB chemical components / ID: ULG
NameName: (1R)-4-(3,5-difluorophenoxy)-7-(trifluoromethyl)-2,3-dihydro-1H-inden-1-ol

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Chemical information

Composition
Formula: C16H11F5O2 / Number of atoms: 34 / Formula weight: 330.249 / Formal charge: 0
Others

6x28

Type: non-polymer / PDB classification: HETAIN / Three letter code: ULG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6X28
History
Create componentMay 21, 2020
Initial releaseMay 26, 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

ACDLabs 12.01FC(F)(F)c1ccc(c2c1C(O)CC2)Oc3cc(F)cc(c3)F
CACTVS 3.385O[CH]1CCc2c(Oc3cc(F)cc(F)c3)ccc(c12)C(F)(F)F
OpenEye OEToolkits 2.0.7c1cc(c2c(c1C(F)(F)F)C(CC2)O)Oc3cc(cc(c3)F)F

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SMILES CANONICAL

CACTVS 3.385O[C@@H]1CCc2c(Oc3cc(F)cc(F)c3)ccc(c12)C(F)(F)F
OpenEye OEToolkits 2.0.7c1cc(c2c(c1C(F)(F)F)[C@@H](CC2)O)Oc3cc(cc(c3)F)F

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InChI

InChI 1.03InChI=1S/C16H11F5O2/c17-8-5-9(18)7-10(6-8)23-14-4-2-12(16(19,20)21)15-11(14)1-3-13(15)22/h2,4-7,13,22H,1,3H2/t13-/m1/s1

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InChIKey

InChI 1.03WYQNGHURDXWRST-CYBMUJFWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R)-4-(3,5-difluorophenoxy)-7-(trifluoromethyl)-2,3-dihydro-1H-inden-1-ol
OpenEye OEToolkits 2.0.7(1~{R})-4-[3,5-bis(fluoranyl)phenoxy]-7-(trifluoromethyl)-2,3-dihydro-1~{H}-inden-1-ol

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PDB entries

Showing all 1 items

PDB-6x28:
Crystal structure of PT2243 bound to HIF2a-B*:ARNT-B* complex

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