R1A
Summary
| Name: | 3-{[(2,2,5,5-TETRAMETHYL-1-OXO-2,5-DIHYDRO-1H-PYRROLIUM-3-YL)METHYL]DISULFANYL}-D-ALANINE |
| Synonyms: | S-(THIOMETHYL-3-[2,2,5,5-TETRAMETHYL PYRROLINE-1-OXYL]) CYSTEINE |
| Formula: | C12 H21 N2 O3 S2 |
| Formal charge: | 1 |
| Formula weight: | 305.437 Da |
| Component type: | L-PEPTIDE LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 3-{[(2,2,5,5-tetramethyl-1-oxo-2,5-dihydro-1H-pyrrolium-3-yl)methyl]disulfanyl}-L-alanine |
| OpenEye OEToolkits | 1.5.0 | (2R)-2-amino-3-[(2,2,5,5-tetramethyl-1-oxo-pyrrol-1-ium-3-yl)methyldisulfanyl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(N)CSSCC1=CC([N+](=O)C1(C)C)(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC1(C)C=C(CSSC[C@H](N)C(O)=O)C(C)(C)[N+]1=O |
| SMILES | CACTVS | 3.341 | CC1(C)C=C(CSSC[CH](N)C(O)=O)C(C)(C)[N+]1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC1(C=C(C([N+]1=O)(C)C)CSSC[C@@H](C(=O)O)N)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1(C=C(C([N+]1=O)(C)C)CSSCC(C(=O)O)N)C |
| InChI | InChI | 1.03 | InChI=1S/C12H20N2O3S2/c1-11(2)5-8(12(3,4)14(11)17)6-18-19-7-9(13)10(15)16/h5,9H,6-7,13H2,1-4H3/p+1/t9-/m0/s1 |
| InChIKey | InChI | 1.03 | VNNWVOADERIRQA-VIFPVBQESA-O |
