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- ChemComp-FO7: {2-bromo-3-(3-chloro-5-fluorophenoxy)-6-[(difluoromethyl)sulfonyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: FO7
NameName: {2-bromo-3-(3-chloro-5-fluorophenoxy)-6-[(difluoromethyl)sulfonyl]phenyl}methanol

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Chemical information

Composition
Formula: C14H9BrClF3O4S / Number of atoms: 33 / Formula weight: 445.636 / Formal charge: 0
Others

6czw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FO7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6CZW
History
Create componentApr 11, 2018
Initial releaseOct 31, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01Brc1c(CO)c(ccc1Oc2cc(Cl)cc(c2)F)S(=O)(=O)C(F)F
CACTVS 3.385OCc1c(Br)c(Oc2cc(F)cc(Cl)c2)ccc1[S](=O)(=O)C(F)F
OpenEye OEToolkits 2.0.6c1cc(c(c(c1Oc2cc(cc(c2)Cl)F)Br)CO)S(=O)(=O)C(F)F

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SMILES CANONICAL

CACTVS 3.385OCc1c(Br)c(Oc2cc(F)cc(Cl)c2)ccc1[S](=O)(=O)C(F)F
OpenEye OEToolkits 2.0.6c1cc(c(c(c1Oc2cc(cc(c2)Cl)F)Br)CO)S(=O)(=O)C(F)F

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InChI

InChI 1.03InChI=1S/C14H9BrClF3O4S/c15-13-10(6-20)12(24(21,22)14(18)19)2-1-11(13)23-9-4-7(16)3-8(17)5-9/h1-5,14,20H,6H2

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InChIKey

InChI 1.03GREQBABHNZHCOV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{2-bromo-3-(3-chloro-5-fluorophenoxy)-6-[(difluoromethyl)sulfonyl]phenyl}methanol
OpenEye OEToolkits 2.0.6[6-[bis(fluoranyl)methylsulfonyl]-2-bromanyl-3-(3-chloranyl-5-fluoranyl-phenoxy)phenyl]methanol

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PDB entries

Showing all 1 items

PDB-6czw:
Crystal structure of PT1940 bound to HIF2a-B*:ARNT-B* complex

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