Chemical Components in the PDB

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SYM : Summary

Code

SYM

One-letter code

X

Molecule name

2S,4R-4-METHYLGLUTAMATE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S,4R)-2-amino-4-carboxypentanoate
OpenEye OEToolkits 1.5.0 (2S,4R)-2-amino-5-hydroxy-4-methyl-5-oxo-pentanoate

Formula

C6 H10 N O4

Formal charge

-1

Molecular weight

160.148 Da

SMILES

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

IUPAC InChI

InChI=1S/C6H11NO4/c1-3(5(8)9)2-4(7)6(10)11/h3-4H,2,7H2,1H3,(H,8,9)(H,10,11)/p-1/t3-,4+/m1/s1

IUPAC InChI key

KRKRAOXTGDJWNI-DMTCNVIQSA-M
SYM

wwPDB Information

Atom count

21 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-02-16

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned