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- ChemComp-6GC: N-butyl-5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-... -

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Basic information

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

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Chemical information

Composition
Formula: C20H21FN4O4 / Number of atoms: 50 / Formula weight: 400.404 / Formal charge: 0
Others

5j6l

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6GC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5J6L
History
Create componentApr 5, 2016
Initial releaseDec 6, 2017
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 12.01c1c(c(F)ccc1)N2C(=NNC2=O)c3c(cc(c(c3)C(N(C)CCCC)=O)O)O
CACTVS 3.385CCCCN(C)C(=O)c1cc(c(O)cc1O)C2=NNC(=O)N2c3ccccc3F
OpenEye OEToolkits 2.0.4CCCCN(C)C(=O)c1cc(c(cc1O)O)C2=NNC(=O)N2c3ccccc3F

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SMILES CANONICAL

CACTVS 3.385CCCCN(C)C(=O)c1cc(c(O)cc1O)C2=NNC(=O)N2c3ccccc3F
OpenEye OEToolkits 2.0.4CCCCN(C)C(=O)c1cc(c(cc1O)O)C2=NNC(=O)N2c3ccccc3F

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InChI

InChI 1.03InChI=1S/C20H21FN4O4/c1-3-4-9-24(2)19(28)13-10-12(16(26)11-17(13)27)18-22-23-20(29)25(18)15-8-6-5-7-14(15)21/h5-8,10-11,26-27H,3-4,9H2,1-2H3,(H,23,29)

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InChIKey

InChI 1.03LRPFOJAUXAMOQR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-butyl-5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide
OpenEye OEToolkits 2.0.4~{N}-butyl-5-[4-(2-fluorophenyl)-5-oxidanylidene-1~{H}-1,2,4-triazol-3-yl]-~{N}-methyl-2,4-bis(oxidanyl)benzamide

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PDB entries

Showing all 2 items

PDB-5j6l:
Crystal Structure of Hsp90-alpha N-domain in complex with N-Butyl-5-[4-(2-fluoro-phenyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-2,4-dihydroxy-N-methyl-benzamide

PDB-5j9x:
HSP90 in complex with N-Butyl-5-[4-(2-fluoro-phenyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-2,4-dihydroxy-N-methyl-benzamide

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