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- ChemComp-6TO: (3~{R},4~{S},5~{R})-3-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]oxy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6TO
NameName: (3~{R},4~{S},5~{R})-3-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4,5-bis(oxidanyl)cyclohexene-1-carboxylic acid

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Chemical information

Composition
Formula: C16H16O7 / Number of atoms: 39 / Formula weight: 320.294 / Formal charge: 0
Others

5kju

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6TO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KJU
History
Create componentJun 21, 2016
Initial releaseNov 2, 2016
External linksUniChem / ChemSpider / NMRShiftDB / Nikkaji / PubChem / 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

CACTVS 3.385O[CH]1CC(=C[CH](OC(=O)C=Cc2ccc(O)cc2)[CH]1O)C(O)=O
OpenEye OEToolkits 2.0.5c1cc(ccc1C=CC(=O)OC2C=C(CC(C2O)O)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.385O[C@@H]1CC(=C[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1O)C(O)=O
OpenEye OEToolkits 2.0.5c1cc(ccc1/C=C/C(=O)O[C@@H]2C=C(C[C@H]([C@@H]2O)O)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C16H16O7/c17-11-4-1-9(2-5-11)3-6-14(19)23-13-8-10(16(21)22)7-12(18)15(13)20/h1-6,8,12-13,15,17-18,20H,7H2,(H,21,22)/b6-3+/t12-,13-,15+/m1/s1

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InChIKey

InChI 1.03LKLFKFQUYFROPV-ADMZAUMBSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5(3~{R},4~{S},5~{R})-3-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4,5-bis(oxidanyl)cyclohexene-1-carboxylic acid

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PDB entries

Showing all 1 items

PDB-5kju:
Crystal structure of Arabidopsis thaliana HCT in complex with p-coumaroylshikimate

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