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- ChemComp-YTN: (3~{R},4~{R})-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxy... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: YTN
NameName: (3~{R},4~{R})-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one

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Chemical information

Composition
Formula: C22H24O7 / Number of atoms: 53 / Formula weight: 400.422 / Formal charge: 0
Others

7e38

Type: non-polymer / PDB classification: HETAIN / Three letter code: YTN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7E38
History
Create componentFeb 17, 2021
Initial releaseDec 15, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / KEGG_Ligand / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / Rhea / 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 3.385COc1cc(C[CH]2[CH](COC2=O)Cc3ccc4OCOc4c3)cc(OC)c1OC
OpenEye OEToolkits 2.0.7COc1cc(cc(c1OC)OC)CC2C(COC2=O)Cc3ccc4c(c3)OCO4

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SMILES CANONICAL

CACTVS 3.385COc1cc(C[C@@H]2[C@H](COC2=O)Cc3ccc4OCOc4c3)cc(OC)c1OC
OpenEye OEToolkits 2.0.7COc1cc(cc(c1OC)OC)C[C@@H]2[C@H](COC2=O)Cc3ccc4c(c3)OCO4

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InChI

InChI 1.03InChI=1S/C22H24O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)7-16-15(11-27-22(16)23)6-13-4-5-17-18(8-13)29-12-28-17/h4-5,8-10,15-16H,6-7,11-12H2,1-3H3/t15-,16+/m0/s1

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InChIKey

InChI 1.03GMLDZDDTZKXJLU-JKSUJKDBSA-N

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PDB entries

Showing all 1 items

PDB-7e38:
Crystal structure of deoxypodophyllotoxin synthase from Sinopodophyllum hexandrum in complex with yatein and succinate

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