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- ChemComp-SGE: 13-methyl-13,14-dihydro[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-i... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: SGE
NameName: 13-methyl-13,14-dihydro[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-i]phenanthridine
Commentalkaloid*YM

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Chemical information

Composition
Formula: C20H15NO4 / Number of atoms: 40 / Formula weight: 333.337 / Formal charge: 0
Others

3lle

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SGE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3LLE
History
Create componentFeb 21, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 3.352CN1Cc2c3OCOc3ccc2c4ccc5cc6OCOc6cc5c14
OpenEye OEToolkits 1.7.0CN1Cc2c(ccc3c2OCO3)-c4c1c5cc6c(cc5cc4)OCO6

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SMILES CANONICAL

CACTVS 3.352CN1Cc2c3OCOc3ccc2c4ccc5cc6OCOc6cc5c14
OpenEye OEToolkits 1.7.0C[N@@]1Cc2c(ccc3c2OCO3)-c4c1c5cc6c(cc5cc4)OCO6

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InChI

InChI 1.03InChI=1S/C20H15NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-7H,8-10H2,1H3

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InChIKey

InChI 1.03CIUHLXZTZWTVFL-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-3lle:
X-ray structure of bovine SC0322,Ca(2+)-S100B

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