Chemical Components in the PDB

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T3A : Summary

Code

T3A

One-letter code

X

Molecule name

N-(TRIS(HYDROXYMETHYL)METHYL)-3-AMINOPROPANESULFONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 3-{[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]amino}propane-1-sulfonic acid
OpenEye OEToolkits 1.5.0 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]propane-1-sulfonic acid

Formula

C7 H17 N O6 S

Formal charge

0

Molecular weight

243.278 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(O)CCCNC(CO)(CO)CO
SMILES CACTVS 3.341 OCC(CO)(CO)NCCC[S](O)(=O)=O
SMILES OpenEye OEToolkits 1.5.0 C(CNC(CO)(CO)CO)CS(=O)(=O)O
Canonical SMILES CACTVS 3.341 OCC(CO)(CO)NCCC[S](O)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C(CNC(CO)(CO)CO)CS(=O)(=O)O

IUPAC InChI

InChI=1S/C7H17NO6S/c9-4-7(5-10,6-11)8-2-1-3-15(12,13)14/h8-11H,1-6H2,(H,12,13,14)

IUPAC InChI key

YNLCVAQJIKOXER-UHFFFAOYSA-N
T3A

wwPDB Information

Atom count

32 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-05-11

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned