Chemical Components in the PDB

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MMS : Summary

Code

MMS

One-letter code

X

Molecule name

MIMOSINE

Synonyms

3-HYDROXY-4-OXO-1(4H)-PYRIDINEALANINE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-(3-hydroxy-4-oxopyridin-1(4H)-yl)-L-alanine
OpenEye OEToolkits 1.5.0 (2S)-2-amino-3-(3-hydroxy-4-oxo-pyridin-1-yl)propanoic acid

Formula

C8 H10 N2 O4

Formal charge

0

Molecular weight

198.176 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(N)CN1C=CC(=O)C(O)=C1
SMILES CACTVS 3.341 N[CH](CN1C=CC(=O)C(=C1)O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 C1=CN(C=C(C1=O)O)CC(C(=O)O)N
Canonical SMILES CACTVS 3.341 N[C@@H](CN1C=CC(=O)C(=C1)O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1=CN(C=C(C1=O)O)C[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/t5-/m0/s1

IUPAC InChI key

WZNJWVWKTVETCG-YFKPBYRVSA-N
MMS

wwPDB Information

Atom count

24 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-08-22

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned