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- ChemComp-W4N: (1R,4R,5R)-1,4,5-trihydroxy-3-[(1S)-1-hydroxy-2-phenyl]ethylcyclo... -

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Basic information

EntryDatabase: PDB chemical components / ID: W4N
NameName: (1R,4R,5R)-1,4,5-trihydroxy-3-[(1S)-1-hydroxy-2-phenyl]ethylcyclohex-2-ene-1-carboxylic acid

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Chemical information

Composition
Formula: C15H18O6 / Number of atoms: 39 / Formula weight: 294.3 / Formal charge: 0
Others

4cix

Type: non-polymer / PDB classification: HETAIN / Three letter code: W4N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CIX
History
Create componentDec 17, 2013
Modify nameJan 6, 2014
Initial releaseApr 16, 2014
Modify descriptorSep 5, 2014
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 12.01O=C(O)C2(O)C=C(C(O)Cc1ccccc1)C(O)C(O)C2
CACTVS 3.385O[CH]1C[C](O)(C=C([CH](O)Cc2ccccc2)[CH]1O)C(O)=O
OpenEye OEToolkits 1.9.2c1ccc(cc1)CC(C2=CC(CC(C2O)O)(C(=O)O)O)O

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SMILES CANONICAL

CACTVS 3.385O[C@@H]1C[C@@](O)(C=C([C@@H](O)Cc2ccccc2)[C@H]1O)C(O)=O
OpenEye OEToolkits 1.9.2c1ccc(cc1)C[C@@H](C2=C[C@](C[C@H]([C@@H]2O)O)(C(=O)O)O)O

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InChI

InChI 1.03InChI=1S/C15H18O6/c16-11(6-9-4-2-1-3-5-9)10-7-15(21,14(19)20)8-12(17)13(10)18/h1-5,7,11-13,16-18,21H,6,8H2,(H,19,20)/t11-,12+,13+,15-/m0/s1

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InChIKey

InChI 1.03TUXIFONUTATTJM-JLNYLFASSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,4R,5R)-1,4,5-trihydroxy-3-[(1S)-1-hydroxy-2-phenylethyl]cyclohex-2-ene-1-carboxylic acid
OpenEye OEToolkits 1.9.2(1R,4R,5R)-1,4,5-tris(oxidanyl)-3-[(1S)-1-oxidanyl-2-phenyl-ethyl]cyclohex-2-ene-1-carboxylic acid

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PDB entries

Showing all 1 items

PDB-4cix:
Crystal structure of Mycobacterium tuberculosis type 2 dehydroquinase in complex with(1R,4R,5R)-1,4,5-trihydroxy-3-((1S)-1-hydroxy-2-phenyl) ethylcyclohex-2-en-1-carboxylic acid

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