Chemical Components in the PDB

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O7A : Summary

Code

O7A

One-letter code

T

Molecule name

N-methyl-L-allothreonine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-methyl-L-allothreonine
OpenEye OEToolkits 2.0.7 (2~{S},3~{S})-2-(methylamino)-3-oxidanyl-butanoic acid

Formula

C5 H11 N O3

Formal charge

0

Molecular weight

133.146 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CNC(C(=O)O)C(O)C
SMILES CACTVS 3.385 CN[CH]([CH](C)O)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CC(C(C(=O)O)NC)O
Canonical SMILES CACTVS 3.385 CN[C@@H]([C@H](C)O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H]([C@@H](C(=O)O)NC)O

IUPAC InChI

InChI=1S/C5H11NO3/c1-3(7)4(6-2)5(8)9/h3-4,6-7H,1-2H3,(H,8,9)/t3-,4-/m0/s1

IUPAC InChI key

CCAIIPMIAFGKSI-IMJSIDKUSA-N
O7A

wwPDB Information

Atom count

20 (9 without Hydrogen)

Polymer type

Amino Acid

Type description

L-peptide linking

Type code

ATOMP

Is modified

Yes

Standard parent

THR

Defined at

2019-06-17

Last modified at

2020-05-08

Status

Released

Obsoleted

Not Assigned