Chemical Components in the PDB

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144 : Summary

Code

144

One-letter code

X

Molecule name

TRIS-HYDROXYMETHYL-METHYL-AMMONIUM

Systematic names

ProgramVersionName
ACDLabs 10.04 hydroxy-N,N-bis(hydroxymethyl)-N-methylmethanaminium
OpenEye OEToolkits 1.5.0 tris(hydroxymethyl)-methyl-azanium

Formula

C4 H12 N O3

Formal charge

1

Molecular weight

122.143 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OC[N+](C)(CO)CO
SMILES CACTVS 3.341 C[N+](CO)(CO)CO
SMILES OpenEye OEToolkits 1.5.0 C[N+](CO)(CO)CO
Canonical SMILES CACTVS 3.341 C[N+](CO)(CO)CO
Canonical SMILES OpenEye OEToolkits 1.5.0 C[N+](CO)(CO)CO

IUPAC InChI

InChI=1S/C4H12NO3/c1-5(2-6,3-7)4-8/h6-8H,2-4H2,1H3/q+1

IUPAC InChI key

DRDCQJADRSJFFD-UHFFFAOYSA-N
144

wwPDB Information

Atom count

20 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-09-06

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned