Chemical Components in the PDB

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C2T : Summary

Code

C2T

One-letter code

X

Molecule name

3-(1-Ethyl-1,1-dimethylhydrazin-1-ium-2-yl)propanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(2-carboxyethyl)-1-ethyl-1,1-dimethylhydrazinium
OpenEye OEToolkits 1.9.2 ethyl-(3-hydroxy-3-oxopropylamino)-dimethyl-azanium

Formula

C7 H17 N2 O2

Formal charge

1

Molecular weight

161.222 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CCN[N+](C)(C)CC
SMILES CACTVS 3.385 CC[N+](C)(C)NCCC(O)=O
SMILES OpenEye OEToolkits 1.9.2 CC[N+](C)(C)NCCC(=O)O
Canonical SMILES CACTVS 3.385 CC[N+](C)(C)NCCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 CC[N+](C)(C)NCCC(=O)O

IUPAC InChI

InChI=1S/C7H16N2O2/c1-4-9(2,3)8-6-5-7(10)11/h8H,4-6H2,1-3H3/p+1

IUPAC InChI key

VFMQJOHSAQMQEH-UHFFFAOYSA-O
C2T

wwPDB Information

Atom count

28 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-02

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned