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- ChemComp-7OU: 6-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7OU
NameName: 6-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-7-oxidanyl-chromen-2-one
Synonyms: Esculin

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Chemical information

Composition
Formula: C15H16O9 / Number of atoms: 40 / Formula weight: 340.282 / Formal charge: 0
Others

7vl7

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7OU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7VL7
History
Create componentOct 8, 2021
Initial releaseMar 9, 2022
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / CompTox / DrugBank / HMDB / KEGG_Ligand / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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](Oc2cc3C=CC(=O)Oc3cc2O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7c1c2c(cc(c1OC3C(C(C(C(O3)CO)O)O)O)O)OC(=O)C=C2

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1O[C@@H](Oc2cc3C=CC(=O)Oc3cc2O)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.7c1c2c(cc(c1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)OC(=O)C=C2

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InChI

InChI 1.03InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1

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InChIKey

InChI 1.03XHCADAYNFIFUHF-TVKJYDDYSA-N

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PDB entries

Showing all 1 items

PDB-7vl7:
The complex structure of beta-1,2-glucosyltransferase from Ignavibacterium album with esculin

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