Chemical Components in the PDB

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XDT : Summary

Code

XDT

One-letter code

T

Molecule name

O-methyl-D-allothreonine

Systematic names

ProgramVersionName
ACDLabs 12.01 O-methyl-D-allothreonine
OpenEye OEToolkits 2.0.6 (2~{R})-2-azanyl-3-methoxy-butanoic acid

Formula

C5 H11 N O3

Formal charge

0

Molecular weight

133.146 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 NC(C(=O)O)C(OC)C
SMILES CACTVS 3.385 CO[CH](C)[CH](N)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 CC(C(C(=O)O)N)OC
Canonical SMILES CACTVS 3.385 CO[C@H](C)[C@@H](N)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC([C@H](C(=O)O)N)OC

IUPAC InChI

InChI=1S/C5H11NO3/c1-3(9-2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t3-,4-/m1/s1

IUPAC InChI key

FYCWLJLGIAUCCL-QWWZWVQMSA-N
XDT

wwPDB Information

Atom count

20 (9 without Hydrogen)

Polymer type

Amino Acid

Type description

D-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

DTH

Defined at

2013-06-06

Last modified at

2018-01-16

Status

Released

Obsoleted

Not Assigned