Chemical Components in the PDB

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SAU : Summary

Code

SAU

One-letter code

X

Molecule name

13-methyl[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-i]phenanthridin-13-ium

Synonyms

Sanguinarine

Systematic names

ProgramVersionName
ACDLabs 12.01 13-methyl[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-i]phenanthridin-13-ium

Formula

C20 H14 N O4

Formal charge

1

Molecular weight

332.329 Da

SMILES

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

IUPAC InChI

InChI=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

IUPAC InChI key

INVGWHRKADIJHF-UHFFFAOYSA-N
SAU

wwPDB Information

Atom count

39 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-07-25

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned