Chemical Components in the PDB

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EL : Summary

Code

EL

One-letter code

X

Molecule name

ELLIPTICINE

Systematic names

ProgramVersionName
ACDLabs 10.04 5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium
OpenEye OEToolkits 1.5.0 5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium

Formula

C17 H15 N2

Formal charge

1

Molecular weight

247.314 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 c1cccc4c1c2c(c(c3c(c2C)c[nH+]cc3)C)n4
SMILES CACTVS 3.341 Cc1c2[nH]c3ccccc3c2c(C)c4c[nH+]ccc14
SMILES OpenEye OEToolkits 1.5.0 Cc1c2cc[nH+]cc2c(c3c1[nH]c4c3cccc4)C
Canonical SMILES CACTVS 3.341 Cc1c2[nH]c3ccccc3c2c(C)c4c[nH+]ccc14
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c2cc[nH+]cc2c(c3c1[nH]c4c3cccc4)C

IUPAC InChI

InChI=1S/C17H14N2/c1-10-14-9-18-8-7-12(14)11(2)17-16(10)13-5-3-4-6-15(13)19-17/h3-9,19H,1-2H3/p+1

IUPAC InChI key

CTSPAMFJBXKSOY-UHFFFAOYSA-O
EL

wwPDB Information

Atom count

34 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned