Chemical Components in the PDB

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0TH : Summary

Code

0TH

One-letter code

X

Molecule name

N-(propylsulfonyl)-D-threonine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(propylsulfonyl)-D-threonine
OpenEye OEToolkits 1.7.0 (2R,3S)-3-hydroxy-2-(propylsulfonylamino)butanoic acid

Formula

C7 H15 N O5 S

Formal charge

0

Molecular weight

225.263 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(NC(C(=O)O)C(O)C)CCC
SMILES CACTVS 3.370 CCC[S](=O)(=O)N[CH]([CH](C)O)C(O)=O
SMILES OpenEye OEToolkits 1.7.0 CCCS(=O)(=O)NC(C(C)O)C(=O)O
Canonical SMILES CACTVS 3.370 CCC[S](=O)(=O)N[C@H]([C@H](C)O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 CCCS(=O)(=O)N[C@H]([C@H](C)O)C(=O)O

IUPAC InChI

InChI=1S/C7H15NO5S/c1-3-4-14(12,13)8-6(5(2)9)7(10)11/h5-6,8-9H,3-4H2,1-2H3,(H,10,11)/t5-,6+/m0/s1

IUPAC InChI key

ZTJRRQPXOMIKLP-NTSWFWBYSA-N

Is part of

PSM
0TH

wwPDB Information

Atom count

29 (14 without Hydrogen)

Polymer type

Amino Acid

Type description

D-PEPTIDE LINKING

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

2011-03-23

Last modified at

2012-01-13

Status

Released

Obsoleted

Not Assigned