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- ChemComp-86D: 3-({(1S)-7-[(difluoromethyl)sulfonyl]-2,2-difluoro-1-hydroxy-2,3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 86D
NameName: 3-({(1S)-7-[(difluoromethyl)sulfonyl]-2,2-difluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl}oxy)-5-fluorobenzonitrile

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Chemical information

Composition
Formula: C17H10F5NO4S / Number of atoms: 38 / Formula weight: 419.323 / Formal charge: 0
Others

5ufp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 86D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5UFP
History
Create componentJan 6, 2017
Initial releaseJan 25, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / Nikkaji / PubChem / SureChEMBL / ZINC / 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(F)c1)Oc3c2CC(F)(F)C(c2c(cc3)S(=O)(=O)C(F)F)O
CACTVS 3.385O[CH]1c2c(CC1(F)F)c(Oc3cc(F)cc(c3)C#N)ccc2[S](=O)(=O)C(F)F
OpenEye OEToolkits 2.0.6c1cc(c2c(c1Oc3cc(cc(c3)F)C#N)CC(C2O)(F)F)S(=O)(=O)C(F)F

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SMILES CANONICAL

CACTVS 3.385O[C@H]1c2c(CC1(F)F)c(Oc3cc(F)cc(c3)C#N)ccc2[S](=O)(=O)C(F)F
OpenEye OEToolkits 2.0.6c1cc(c2c(c1Oc3cc(cc(c3)F)C#N)CC([C@H]2O)(F)F)S(=O)(=O)C(F)F

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InChI

InChI 1.03InChI=1S/C17H10F5NO4S/c18-9-3-8(7-23)4-10(5-9)27-12-1-2-13(28(25,26)16(19)20)14-11(12)6-17(21,22)15(14)24/h1-5,15-16,24H,6H2/t15-/m0/s1

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InChIKey

InChI 1.03MXUSGDMIHGLCNC-HNNXBMFYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-({(1S)-7-[(difluoromethyl)sulfonyl]-2,2-difluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl}oxy)-5-fluorobenzonitrile
OpenEye OEToolkits 2.0.63-[[(1~{S})-7-[bis(fluoranyl)methylsulfonyl]-2,2-bis(fluoranyl)-1-oxidanyl-1,3-dihydroinden-4-yl]oxy]-5-fluoranyl-benzenecarbonitrile

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PDB entries

Showing all 1 items

PDB-5ufp:
Crystal structure of PT2399 bound to HIF2a-B*:ARNT-B* complex

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