Chemical Components in the PDB

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MDO : Summary

Code

MDO

One-letter code

ASG

Molecule name

{2-[(1S)-1-aminoethyl]-4-methylidene-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid

Synonyms

4-METHYLIDENE-5-ONE
PEPTIDE DERIVED CHROMOPHORE

Systematic names

ProgramVersionName
ACDLabs 12.01 {2-[(1S)-1-aminoethyl]-4-methylidene-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
OpenEye OEToolkits 1.7.2 2-[2-[(1S)-1-azanylethyl]-4-methylidene-5-oxidanylidene-imidazol-1-yl]ethanoic acid

Formula

C8 H11 N3 O3

Formal charge

0

Molecular weight

197.191 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1C(\N=C(N1CC(=O)O)C(N)C)=C
SMILES CACTVS 3.370 C[CH](N)C1=NC(=C)C(=O)N1CC(O)=O
SMILES OpenEye OEToolkits 1.7.2 CC(C1=NC(=C)C(=O)N1CC(=O)O)N
Canonical SMILES CACTVS 3.370 C[C@H](N)C1=NC(=C)C(=O)N1CC(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.2 C[C@@H](C1=NC(=C)C(=O)N1CC(=O)O)N

IUPAC InChI

InChI=1S/C8H11N3O3/c1-4(9)7-10-5(2)8(14)11(7)3-6(12)13/h4H,2-3,9H2,1H3,(H,12,13)/t4-/m0/s1

IUPAC InChI key

OVDQQXSNYCENRU-BYPYZUCNSA-N
MDO

wwPDB Information

Atom count

25 (14 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

ALA SER GLY

Defined at

2001-08-15

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned