MDO
Summary
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 |
Formula: | C8 H11 N3 O3 |
Formal charge: | 0 |
Formula weight: | 197.191 Da |
Component type: | L-PEPTIDE LINKING |
Chemical Identifiers
Program | Version | Name |
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 |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C1C(\N=C(N1CC(=O)O)C(N)C)=C |
InChI | InChI | 1.03 | 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 |
InChIKey | InChI | 1.03 | OVDQQXSNYCENRU-BYPYZUCNSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | C[C@H](N)C1=NC(=C)C(=O)N1CC(O)=O |
SMILES | CACTVS | 3.370 | C[CH](N)C1=NC(=C)C(=O)N1CC(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | C[C@@H](C1=NC(=C)C(=O)N1CC(=O)O)N |
SMILES | OpenEye OEToolkits | 1.7.2 | CC(C1=NC(=C)C(=O)N1CC(=O)O)N |