Chemical Components in the PDB

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EWV : Summary

Code

EWV

One-letter code

X

Molecule name

Epiberberine

Synonyms

8,9-dimethoxy-11,12-dihydro-2H-[1,3]dioxolo[4,5-h]isoquinolino[2,1-b]isoquinolin-13-ium

Systematic names

ProgramVersionName
ACDLabs 12.01 8,9-dimethoxy-11,12-dihydro-2H-[1,3]dioxolo[4,5-h]isoquinolino[2,1-b]isoquinolin-13-ium

Formula

C20 H18 N O4

Formal charge

1

Molecular weight

336.361 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2c5ccc1OCOc1c5c[n+]3CCc4c(c23)cc(c(c4)OC)OC
SMILES CACTVS 3.385 COc1cc2CC[n+]3cc4c(ccc5OCOc45)cc3c2cc1OC
SMILES OpenEye OEToolkits 2.0.6 COc1cc2c(cc1OC)-c3cc4ccc5c(c4c[n+]3CC2)OCO5
Canonical SMILES CACTVS 3.385 COc1cc2CC[n+]3cc4c(ccc5OCOc45)cc3c2cc1OC
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1cc2c(cc1OC)-c3cc4ccc5c(c4c[n+]3CC2)OCO5

IUPAC InChI

InChI=1S/C20H18NO4/c1-22-18-8-13-5-6-21-10-15-12(3-4-17-20(15)25-11-24-17)7-16(21)14(13)9-19(18)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1

IUPAC InChI key

FPJQGFLUORYYPE-UHFFFAOYSA-N
EWV

wwPDB Information

Atom count

43 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-02-08

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned