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- ChemComp-XBU: methyl (2~{R})-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: XBU
NameName: methyl (2~{R})-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-oxidanyl-5-oxidanylidene-furan-2-carboxylate

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Chemical information

Composition
Formula: C19H16O7 / Number of atoms: 42 / Formula weight: 356.326 / Formal charge: 0
Others

5kcy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: XBU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KCY
History
Create componentJul 11, 2016
Initial releaseDec 21, 2016
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

CACTVS 3.385COC(=O)[C]1(Cc2ccc(O)cc2)OC(=O)C(=C1c3ccc(O)cc3)O
OpenEye OEToolkits 2.0.5COC(=O)C1(C(=C(C(=O)O1)O)c2ccc(cc2)O)Cc3ccc(cc3)O

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SMILES CANONICAL

CACTVS 3.385COC(=O)[C@]1(Cc2ccc(O)cc2)OC(=O)C(=C1c3ccc(O)cc3)O
OpenEye OEToolkits 2.0.5COC(=O)[C@]1(C(=C(C(=O)O1)O)c2ccc(cc2)O)Cc3ccc(cc3)O

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InChI

InChI 1.03InChI=1S/C19H16O7/c1-25-18(24)19(10-11-2-6-13(20)7-3-11)15(16(22)17(23)26-19)12-4-8-14(21)9-5-12/h2-9,20-22H,10H2,1H3/t19-/m1/s1

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InChIKey

InChI 1.03AEKPZNDJHWFONI-LJQANCHMSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5methyl (2~{R})-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-oxidanyl-5-oxidanylidene-furan-2-carboxylate

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PDB entries

Showing all 2 items

PDB-5kcy:
Crystal structure of the aromatic prenyltransferase AtaPT from Aspergillus terreus A8-4 in complex with geranyl S-thiolodiphosphate and (+)-butyrolactone II

PDB-5kd0:
Crystal structure of the aromatic prenyltransferase AtaPT(E91A) mutant from Aspergillus terreus A8-4 in complex with geranyl S-thiolodiphosphate and (+)-butyrolactone II

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