Chemical Components in the PDB

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SOQ : Summary

Code

SOQ

One-letter code

X

Molecule name

N-methyl-L-aspartic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S})-2-(methylamino)butanedioic acid

Formula

C5 H9 N O4

Formal charge

0

Molecular weight

147.129 Da

SMILES

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

IUPAC InChI

InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1

IUPAC InChI key

HOKKHZGPKSLGJE-VKHMYHEASA-N
SOQ

wwPDB Information

Atom count

19 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-11-26

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned