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- ChemComp-TO2: (1R,2S)-1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol -

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Basic information

EntryDatabase: PDB chemical components / ID: TO2
NameName: (1R,2S)-1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol

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Chemical information

Composition
Formula: C18H22O6 / Number of atoms: 46 / Formula weight: 334.364 / Formal charge: 0
Others

3ta4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TO2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3TA4
History
Create componentAug 4, 2011
Initial releaseSep 7, 2012
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(c1ccc(cc1OC)C(O)C(Oc2ccccc2OC)CO)C
CACTVS 3.370COc1ccccc1O[CH](CO)[CH](O)c2ccc(OC)c(OC)c2
OpenEye OEToolkits 1.7.2COc1ccccc1OC(CO)C(c2ccc(c(c2)OC)OC)O

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SMILES CANONICAL

CACTVS 3.370COc1ccccc1O[C@@H](CO)[C@H](O)c2ccc(OC)c(OC)c2
OpenEye OEToolkits 1.7.2COc1ccccc1O[C@@H](CO)[C@@H](c2ccc(c(c2)OC)OC)O

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InChI

InChI 1.03InChI=1S/C18H22O6/c1-21-13-6-4-5-7-15(13)24-17(11-19)18(20)12-8-9-14(22-2)16(10-12)23-3/h4-10,17-20H,11H2,1-3H3/t17-,18+/m0/s1

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InChIKey

InChI 1.03IEWUCQVFAWBYOC-ZWKOTPCHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,2S)-1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol
OpenEye OEToolkits 1.7.2(1R,2S)-1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol

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PDB entries

Showing all 1 items

PDB-3ta4:
Small laccase from Amycolatopsis sp. ATCC 39116 complexed with 1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)-1,3-dihydroxypropane

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