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- ChemComp-2HN: (1R,2S,4S,5R)-2-(2,3,4,5,6-pentafluorophenyl)methyl-1,4,5-trihydr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2HN
NameName: (1R,2S,4S,5R)-2-(2,3,4,5,6-pentafluorophenyl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid
Synonyms: (1R,2S,4S,5R)-2-(perfluorophenyl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid

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Chemical information

Composition
Formula: C14H11F5O6 / Number of atoms: 36 / Formula weight: 370.226 / Formal charge: 0
Others

4b6s

Type: non-polymer / PDB classification: HETAIN / Three letter code: 2HN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4B6S
History
Create componentAug 14, 2012
Initial releaseDec 14, 2012
Modify nameJul 30, 2013
Modify descriptorSep 5, 2014
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / PubChem / PubChem_TPharma / 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 12.01O=C1C(C(O)(C(=O)O)CC(O)C1O)Cc2c(F)c(F)c(F)c(F)c2F
CACTVS 3.385O[CH]1C[C](O)([CH](Cc2c(F)c(F)c(F)c(F)c2F)C(=O)[CH]1O)C(O)=O
OpenEye OEToolkits 1.9.2C1C(C(C(=O)C(C1(C(=O)O)O)Cc2c(c(c(c(c2F)F)F)F)F)O)O

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SMILES CANONICAL

CACTVS 3.385O[C@@H]1C[C@@](O)([C@H](Cc2c(F)c(F)c(F)c(F)c2F)C(=O)[C@H]1O)C(O)=O
OpenEye OEToolkits 1.9.2C1[C@H]([C@@H](C(=O)[C@H]([C@]1(C(=O)O)O)Cc2c(c(c(c(c2F)F)F)F)F)O)O

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InChI

InChI 1.03InChI=1S/C14H11F5O6/c15-6-3(7(16)9(18)10(19)8(6)17)1-4-11(21)12(22)5(20)2-14(4,25)13(23)24/h4-5,12,20,22,25H,1-2H2,(H,23,24)/t4-,5-,12+,14-/m1/s1

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InChIKey

InChI 1.03ZNZHQTVBMHBUCF-GLOYCNQYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,2S,4S,5R)-1,4,5-trihydroxy-3-oxo-2-(pentafluorobenzyl)cyclohexanecarboxylic acid
OpenEye OEToolkits 1.9.2(1R,2S,4S,5R)-1,4,5-tris(oxidanyl)-3-oxidanylidene-2-[[2,3,4,5,6-pentakis(fluoranyl)phenyl]methyl]cyclohexane-1-carboxylic acid

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PDB entries

Showing all 3 items

PDB-4b6p:
Structure of Mycobacterium tuberculosis Type II Dehydroquinase inhibited by (2S)-2-Perfluorobenzyl-3-dehydroquinic acid

PDB-4b6s:
Structure of Helicobacter pylori Type II Dehydroquinase inhibited by (2S)-2-Perfluorobenzyl-3-dehydroquinic acid

PDB-4v0s:
Crystal structure of Mycobacterium tuberculosis Type II Dehydroquinase D88N mutant inhibited by a 3-dehydroquinic acid derivative

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