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- ChemComp-7KP: (2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[3-[(~{E})-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7KP
NameName: (2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[3-[(~{E})-2-(4-hydroxyphenyl)ethenyl]-5-oxidanyl-phenoxy]oxane-3,4
Synonyms: glycosylated resveratrol

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Chemical information

Composition
Formula: C20H22O8 / Number of atoms: 50 / Formula weight: 390.384 / Formal charge: 0
Others

5m9x

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7KP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5M9X
History
Create componentNov 5, 2016
Initial releaseDec 20, 2017
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / 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

CACTVS 3.385OC[CH]1O[CH](Oc2cc(O)cc(C=Cc3ccc(O)cc3)c2)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.6c1cc(ccc1C=Cc2cc(cc(c2)OC3C(C(C(C(O3)CO)O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1O[C@H](Oc2cc(O)cc(\C=C\c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.6c1cc(ccc1/C=C/c2cc(cc(c2)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1+/t16-,17-,18+,19-,20+/m1/s1

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InChIKey

InChI 1.03HSTZMXCBWJGKHG-UABZBGRASA-N

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PDB entries

Showing all 1 items

PDB-5m9x:
Structure of sucrose phosphorylase from Bifidobacterium adolescentis bound to glycosylated resveratrol

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