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- ChemComp-UKJ: 1-(3-bromo-5-fluorophenoxy)-4-[(difluoromethyl)sulfonyl]-2-nitrob... -

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Basic information

EntryDatabase: PDB chemical components / ID: UKJ
NameName: 1-(3-bromo-5-fluorophenoxy)-4-[(difluoromethyl)sulfonyl]-2-nitrobenzene

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Chemical information

Composition
Formula: C13H7BrF3NO5S / Number of atoms: 31 / Formula weight: 426.163 / Formal charge: 0
Others

6x21

Type: non-polymer / PDB classification: HETAIN / Three letter code: UKJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6X21
History
Create componentMay 20, 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 12.01[O-][N+](c1c(ccc(c1)S(C(F)F)(=O)=O)Oc2cc(Br)cc(c2)F)=O
CACTVS 3.385[O-][N+](=O)c1cc(ccc1Oc2cc(F)cc(Br)c2)[S](=O)(=O)C(F)F
OpenEye OEToolkits 2.0.7c1cc(c(cc1S(=O)(=O)C(F)F)[N+](=O)[O-])Oc2cc(cc(c2)Br)F

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SMILES CANONICAL

CACTVS 3.385[O-][N+](=O)c1cc(ccc1Oc2cc(F)cc(Br)c2)[S](=O)(=O)C(F)F
OpenEye OEToolkits 2.0.7c1cc(c(cc1S(=O)(=O)C(F)F)[N+](=O)[O-])Oc2cc(cc(c2)Br)F

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InChI

InChI 1.03InChI=1S/C13H7BrF3NO5S/c14-7-3-8(15)5-9(4-7)23-12-2-1-10(6-11(12)18(19)20)24(21,22)13(16)17/h1-6,13H

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InChIKey

InChI 1.03DRYZYPGPBXQGKZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(3-bromo-5-fluorophenoxy)-4-[(difluoromethyl)sulfonyl]-2-nitrobenzene
OpenEye OEToolkits 2.0.74-[bis(fluoranyl)methylsulfonyl]-1-(3-bromanyl-5-fluoranyl-phenoxy)-2-nitro-benzene

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PDB entries

Showing all 1 items

PDB-6x21:
Crystal structure of PT1673 bound to HIF2a-B*:ARNT-B* complex

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