Chemical Components in the PDB

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BER : Summary

Code

BER

One-letter code

X

Molecule name

BERBERINE

Systematic names

ProgramVersionName
ACDLabs 10.04 9,10-dimethoxy-5,6-dihydro[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolin-7-ium

Formula

C20 H18 N O4

Formal charge

1

Molecular weight

336.361 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O1c2c(OC1)cc5c(c2)c4cc3ccc(OC)c(OC)c3c[n+]4CC5
SMILES CACTVS 3.341 COc1ccc2cc3c4cc5OCOc5cc4CC[n+]3cc2c1OC
SMILES OpenEye OEToolkits 1.5.0 COc1ccc2cc-3[n+](cc2c1OC)CCc4c3cc5c(c4)OCO5
Canonical SMILES CACTVS 3.341 COc1ccc2cc3c4cc5OCOc5cc4CC[n+]3cc2c1OC
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1ccc2cc-3[n+](cc2c1OC)CCc4c3cc5c(c4)OCO5

IUPAC InChI

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

IUPAC InChI key

YBHILYKTIRIUTE-UHFFFAOYSA-N
BER

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

2001-09-12

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned