Chemical Components in the PDB

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CTH : Summary

Code

CTH

One-letter code

T

Molecule name

4-CHLOROTHREONINE

Systematic names

ProgramVersionName
ACDLabs 10.04 4-chloro-L-threonine
OpenEye OEToolkits 1.5.0 (2S,3S)-2-amino-4-chloro-3-hydroxy-butanoic acid

Formula

C4 H8 Cl N O3

Formal charge

0

Molecular weight

153.564 Da

SMILES

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

IUPAC InChI

InChI=1S/C4H8ClNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1

IUPAC InChI key

CETUIFTXYGHITB-GBXIJSLDSA-N
CTH

wwPDB Information

Atom count

17 (9 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

THR

Defined at

1999-07-08

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned