Chemical Components in the PDB

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OEM : Summary

Code

OEM

One-letter code

X

Molecule name

N-methyl-D-aspartic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 N-methyl-D-aspartic acid
OpenEye OEToolkits 1.7.0 (2R)-2-(methylamino)butanedioic acid

Formula

C5 H9 N O4

Formal charge

0

Molecular weight

147.129 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(NC)CC(=O)O
SMILES CACTVS 3.370 CN[CH](CC(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.7.0 CNC(CC(=O)O)C(=O)O
Canonical SMILES CACTVS 3.370 CN[C@H](CC(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 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-/m1/s1

IUPAC InChI key

HOKKHZGPKSLGJE-GSVOUGTGSA-N
OEM

wwPDB Information

Atom count

19 (10 without Hydrogen)

Polymer type

Amino Acid

Type description

D-peptide linking

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

2010-08-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned