Chemical Components in the PDB

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EDR : Summary

Code

EDR

One-letter code

X

Molecule name

EDROPHONIUM ION

Systematic names

ProgramVersionName
ACDLabs 10.04 N-ethyl-3-hydroxy-N,N-dimethylanilinium
OpenEye OEToolkits 1.5.0 ethyl-(3-hydroxyphenyl)-dimethyl-azanium

Formula

C10 H16 N O

Formal charge

1

Molecular weight

166.24 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Oc1cccc(c1)[N+](C)(CC)C
SMILES CACTVS 3.341 CC[N+](C)(C)c1cccc(O)c1
SMILES OpenEye OEToolkits 1.5.0 CC[N+](C)(C)c1cccc(c1)O
Canonical SMILES CACTVS 3.341 CC[N+](C)(C)c1cccc(O)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 CC[N+](C)(C)c1cccc(c1)O

IUPAC InChI

InChI=1S/C10H15NO/c1-4-11(2,3)9-6-5-7-10(12)8-9/h5-8H,4H2,1-3H3/p+1

IUPAC InChI key

VWLHWLSRQJQWRG-UHFFFAOYSA-O
EDR

wwPDB Information

Atom count

28 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAI

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned