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- ChemComp-6FF: 5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-2,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6FF
NameName: 5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propylbenzene-1-sulfonamide

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Chemical information

Composition
Formula: C18H19FN4O5S / Number of atoms: 48 / Formula weight: 422.431 / Formal charge: 0
Others

5j27

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6FF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5J27
History
Create componentMar 30, 2016
Initial releaseDec 6, 2017
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 12.01c3(O)cc(c(C1=NNC(N1c2ccccc2F)=O)cc3S(=O)(=O)N(C)CCC)O
CACTVS 3.385CCCN(C)[S](=O)(=O)c1cc(c(O)cc1O)C2=NNC(=O)N2c3ccccc3F
OpenEye OEToolkits 2.0.4CCCN(C)S(=O)(=O)c1cc(c(cc1O)O)C2=NNC(=O)N2c3ccccc3F

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SMILES CANONICAL

CACTVS 3.385CCCN(C)[S](=O)(=O)c1cc(c(O)cc1O)C2=NNC(=O)N2c3ccccc3F
OpenEye OEToolkits 2.0.4CCCN(C)S(=O)(=O)c1cc(c(cc1O)O)C2=NNC(=O)N2c3ccccc3F

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InChI

InChI 1.03InChI=1S/C18H19FN4O5S/c1-3-8-22(2)29(27,28)16-9-11(14(24)10-15(16)25)17-20-21-18(26)23(17)13-7-5-4-6-12(13)19/h4-7,9-10,24-25H,3,8H2,1-2H3,(H,21,26)

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InChIKey

InChI 1.03NSUUJCLUFLXEHL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propylbenzene-1-sulfonamide
OpenEye OEToolkits 2.0.45-[4-(2-fluorophenyl)-5-oxidanylidene-1~{H}-1,2,4-triazol-3-yl]-~{N}-methyl-2,4-bis(oxidanyl)-~{N}-propyl-benzenesulfonamide

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PDB entries

Showing all 2 items

PDB-5j27:
HSP90 in complex with 5-[4-(2-Fluoro-phenyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propyl-benzenesulfonamide

PDB-5j6n:
Crystal Structure of Hsp90-alpha N-domain L107A mutant in complex with 5-[4-(2-Fluoro-phenyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propyl-benzenesulfonamide

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