DC2
Summary
| Name: | N-acetyl-S-[(1S)-1,2-dichloroethyl]-L-cysteine |
| Formula: | C7 H11 Cl2 N O3 S |
| Formal charge: | 0 |
| Formula weight: | 260.138 Da |
| Component type: | L-PEPTIDE LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-acetyl-S-[(1S)-1,2-dichloroethyl]-L-cysteine |
| OpenEye OEToolkits | 1.7.0 | (2R)-2-acetamido-3-[(1S)-1,2-dichloroethyl]sulfanyl-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)O)CSC(Cl)CCl)C |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(=O)N[C@@H](CS[C@@H](Cl)CCl)C(O)=O |
| SMILES | CACTVS | 3.370 | CC(=O)N[CH](CS[CH](Cl)CCl)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC(=O)N[C@@H](CS[C@H](CCl)Cl)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(=O)NC(CSC(CCl)Cl)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C7H11Cl2NO3S/c1-4(11)10-5(7(12)13)3-14-6(9)2-8/h5-6H,2-3H2,1H3,(H,10,11)(H,12,13)/t5-,6+/m0/s1 |
| InChIKey | InChI | 1.03 | IORNBBWVBAMRIG-NTSWFWBYSA-N |
