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- ChemComp-SAU: 13-methyl[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-i]phenanthridin... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: SAU
NameName: 13-methyl[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-i]phenanthridin-13-ium
Synonyms: Sanguinarine
Commentalkaloid*YM

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Chemical information

Composition
Formula: C20H14NO4 / Number of atoms: 39 / Formula weight: 332.329 / Formal charge: 1
Others

3nx5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SAU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3NX5
History
Create componentJul 25, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChemicalBook / CompTox / HMDB / 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

ACDLabs 12.01O1c3c(OC1)c2c[n+](c5c(c2cc3)ccc6cc4OCOc4cc56)C
CACTVS 3.370C[n+]1cc2c3OCOc3ccc2c4ccc5cc6OCOc6cc5c14
OpenEye OEToolkits 1.7.0C[n+]1cc2c(ccc3c2OCO3)c4c1c5cc6c(cc5cc4)OCO6

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SMILES CANONICAL

CACTVS 3.370C[n+]1cc2c3OCOc3ccc2c4ccc5cc6OCOc6cc5c14
OpenEye OEToolkits 1.7.0C[n+]1cc2c(ccc3c2OCO3)c4c1c5cc6c(cc5cc4)OCO6

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InChI

InChI 1.03InChI=1S/C20H14NO4/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/h2-8H,9-10H2,1H3/q+1

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InChIKey

InChI 1.03INVGWHRKADIJHF-UHFFFAOYSA-N

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PDB entries

Showing all 6 items

PDB-3arv:
Crystal Structure Analysis of Chitinase A from Vibrio harveyi with novel inhibitors - complex structure with Sanguinarine

PDB-3as0:
Crystal Structure Analysis of Chitinase A from Vibrio harveyi with novel inhibitors - W275G mutant complex structure with Sanguinarine

PDB-3nx5:
The crystal structure of Sanguinarine bound to DNA d(CGTACG)

PDB-5icf:
Crystal structure of (S)-norcoclaurine 6-O-methyltransferase with S-adenosyl-L-homocysteine and sanguinarine

PDB-5zbz:
Crystal structure of the DEAD domain of Human eIF4A with sanguinarine

PDB-7c6q:
Novel natural PPARalpha agonist with a unique binding mode

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