Chemical Components in the PDB

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THR : Summary

Code

THR

One-letter code

T

Molecule name

THREONINE

Systematic names

ProgramVersionName
ACDLabs 10.04 L-threonine
OpenEye OEToolkits 1.5.0 (2S,3R)-2-amino-3-hydroxy-butanoic acid

Formula

C4 H9 N O3

Formal charge

0

Molecular weight

119.119 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(N)C(O)C
SMILES CACTVS 3.341 C[CH](O)[CH](N)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(C(C(=O)O)N)O
Canonical SMILES CACTVS 3.341 C[C@@H](O)[C@H](N)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H]([C@@H](C(=O)O)N)O

IUPAC InChI

InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1

IUPAC InChI key

AYFVYJQAPQTCCC-GBXIJSLDSA-N

Is part of

0PP , 3FS , OEU , 2NC , KVI , 1ZD , 3OE , KVS
THR

wwPDB Information

Atom count

17 (8 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned