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- ChemComp-ULD: cis-3-({(1S)-7-[dihydroxy(trifluoromethyl)-lambda~4~-sulfanyl]-2,... -

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Basic information

EntryDatabase: PDB chemical components / ID: ULD
NameName: cis-3-({(1S)-7-[dihydroxy(trifluoromethyl)-lambda~4~-sulfanyl]-2,2-difluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl}oxy)cyclobutane-1-carbonitrile

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Chemical information

Composition
Formula: C15H12F5NO4S / Number of atoms: 38 / Formula weight: 397.317 / Formal charge: 0
Others

6x2h

Type: non-polymer / PDB classification: HETAIN / Three letter code: ULD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6X2H
History
Create componentMay 21, 2020
Initial releaseMay 26, 2021
External linksUniChem / ChemSpider / 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

ACDLabs 12.01N#CC1CC(C1)Oc2ccc(c3c2CC(F)(F)C3O)S(=O)(=O)C(F)(F)F
CACTVS 3.385O[CH]1c2c(CC1(F)F)c(O[CH]3C[CH](C3)C#N)ccc2[S](=O)(=O)C(F)(F)F
OpenEye OEToolkits 2.0.7c1cc(c2c(c1OC3CC(C3)C#N)CC(C2O)(F)F)S(=O)(=O)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385O[C@H]1c2c(CC1(F)F)c(O[C@H]3C[C@H](C3)C#N)ccc2[S](=O)(=O)C(F)(F)F
OpenEye OEToolkits 2.0.7c1cc(c2c(c1OC3CC(C3)C#N)CC([C@H]2O)(F)F)S(=O)(=O)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C15H12F5NO4S/c16-14(17)5-9-10(25-8-3-7(4-8)6-21)1-2-11(12(9)13(14)22)26(23,24)15(18,19)20/h1-2,7-8,13,22H,3-5H2/t7-,8+,13-/m0/s1

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InChIKey

InChI 1.03CWCXJGVIPMKNIF-DAROEXNTSA-N

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SYSTEMATIC NAME

ACDLabs 12.01cis-3-({(1S)-2,2-difluoro-1-hydroxy-7-[(trifluoromethyl)sulfonyl]-2,3-dihydro-1H-inden-4-yl}oxy)cyclobutane-1-carbonitrile
OpenEye OEToolkits 2.0.73-[[(1~{S})-2,2-bis(fluoranyl)-1-oxidanyl-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]cyclobutane-1-carbonitrile

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PDB entries

Showing all 1 items

PDB-6x2h:
Crystal structure of PT2863 bound to HIF2a-B*:ARNT-B* complex

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