3X9
Summary
| Name: | 3-{[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl]disulfanyl}-L-alanine |
| Synonyms: | CYS with MTSL |
| Formula: | C12 H22 N2 O3 S2 |
| Formal charge: | 0 |
| Formula weight: | 306.445 Da |
| Component type: | L-PEPTIDE LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-{[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl]disulfanyl}-L-alanine |
| OpenEye OEToolkits | 1.7.6 | (2R)-2-azanyl-3-[(2,2,5,5-tetramethyl-1-oxidanyl-pyrrol-3-yl)methyldisulfanyl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(N)CSSCC1=CC(N(O)C1(C)C)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C12H22N2O3S2/c1-11(2)5-8(12(3,4)14(11)17)6-18-19-7-9(13)10(15)16/h5,9,17H,6-7,13H2,1-4H3,(H,15,16)/t9-/m0/s1 |
| InChIKey | InChI | 1.03 | YOCSTFQBYVJGAS-VIFPVBQESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1(C)C=C(CSSC[C@H](N)C(O)=O)C(C)(C)N1O |
| SMILES | CACTVS | 3.385 | CC1(C)C=C(CSSC[CH](N)C(O)=O)C(C)(C)N1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC1(C=C(C(N1O)(C)C)CSSC[C@@H](C(=O)O)N)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1(C=C(C(N1O)(C)C)CSSCC(C(=O)O)N)C |
