Chemical Components in the PDB

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ET : Summary

Code

ET

One-letter code

X

Molecule name

ETHIDIUM

Systematic names

ProgramVersionName
ACDLabs 10.04 3,8-diamino-5-ethyl-6-phenylphenanthridinium
OpenEye OEToolkits 1.5.0 5-ethyl-6-phenyl-phenanthridin-5-ium-3,8-diamine

Formula

C21 H20 N3

Formal charge

1

Molecular weight

314.404 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 c4c3c1ccc(cc1c(c2ccccc2)[n+](c3cc(N)c4)CC)N
SMILES CACTVS 3.341 CC[n+]1c2cc(N)ccc2c3ccc(N)cc3c1c4ccccc4
SMILES OpenEye OEToolkits 1.5.0 CC[n+]1c2cc(ccc2c3ccc(cc3c1c4ccccc4)N)N
Canonical SMILES CACTVS 3.341 CC[n+]1c2cc(N)ccc2c3ccc(N)cc3c1c4ccccc4
Canonical SMILES OpenEye OEToolkits 1.5.0 CC[n+]1c2cc(ccc2c3ccc(cc3c1c4ccccc4)N)N

IUPAC InChI

InChI=1S/C21H19N3/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14/h3-13,23H,2,22H2,1H3/p+1

IUPAC InChI key

QTANTQQOYSUMLC-UHFFFAOYSA-O
ET

wwPDB Information

Atom count

44 (24 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