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- ChemComp-89O: (5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-oxidanyl-phenyl)-5-oxidanyl-5a... -

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Basic information

EntryDatabase: PDB chemical components / ID: 89O
NameName: (5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-oxidanyl-phenyl)-5-oxidanyl-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one

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Chemical information

Composition
Formula: C21H20O8 / Number of atoms: 49 / Formula weight: 400.379 / Formal charge: 0
Others

5xlt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 89O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5XLT
History
Create componentMay 22, 2017
Initial releaseSep 27, 2017
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / 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 3.385COc1cc(cc(OC)c1O)[CH]2[CH]3[CH](COC3=O)[CH](O)c4cc5OCOc5cc24
OpenEye OEToolkits 2.0.6COc1cc(cc(c1O)OC)C2c3cc4c(cc3C(C5C2C(=O)OC5)O)OCO4

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SMILES CANONICAL

CACTVS 3.385COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](O)c4cc5OCOc5cc24
OpenEye OEToolkits 2.0.6COc1cc(cc(c1O)OC)[C@@H]2c3cc4c(cc3[C@H]([C@@H]5[C@@H]2C(=O)OC5)O)OCO4

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InChI

InChI 1.03InChI=1S/C21H20O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,12,17-19,22-23H,7-8H2,1-2H3/t12-,17+,18-,19+/m0/s1

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InChIKey

InChI 1.03YVCVYCSAAZQOJI-JHQYFNNDSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(5~{S},5~{a}~{R},8~{a}~{R},9~{R})-9-(3,5-dimethoxy-4-oxidanyl-phenyl)-5-oxidanyl-5~{a},6,8~{a},9-tetrahydro-5~{H}-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one

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PDB entries

Showing all 1 items

PDB-5xlt:
The crystal structure of tubulin in complex with 4'-demethylepipodophyllotoxin

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