Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

CTI : Summary

Code

CTI

One-letter code

X

Molecule name

1,2-dimethoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium

Synonyms

chelerythrine

Systematic names

ProgramVersionName
ACDLabs 12.01 1,2-dimethoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium
OpenEye OEToolkits 1.7.0 1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium

Formula

C21 H18 N O4

Formal charge

1

Molecular weight

348.372 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O1c3c(OC1)cc2ccc4c5c(c[n+](c4c2c3)C)c(OC)c(OC)cc5
SMILES CACTVS 3.370 COc1ccc2c3ccc4cc5OCOc5cc4c3[n+](C)cc2c1OC
SMILES OpenEye OEToolkits 1.7.0 C[n+]1cc2c(ccc(c2OC)OC)c3c1c4cc5c(cc4cc3)OCO5
Canonical SMILES CACTVS 3.370 COc1ccc2c3ccc4cc5OCOc5cc4c3[n+](C)cc2c1OC
Canonical SMILES OpenEye OEToolkits 1.7.0 C[n+]1cc2c(ccc(c2OC)OC)c3c1c4cc5c(cc4cc3)OCO5

IUPAC InChI

InChI=1S/C21H18NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-10H,11H2,1-3H3/q+1

IUPAC InChI key

LLEJIEBFSOEYIV-UHFFFAOYSA-N
CTI

wwPDB Information

Atom count

44 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-12-21

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned