00C
Summary
Name: | 3-sulfo-D-alanine |
Synonyms: | D-Cysteine sulfinic acid |
Formula: | C3 H7 N O5 S |
Formal charge: | 0 |
Formula weight: | 169.156 Da |
Component type: | D-PEPTIDE LINKING |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 10.04 | 3-sulfo-D-alanine |
OpenEye OEToolkits | 1.5.0 | (2S)-2-amino-3-sulfo-propanoic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C(O)C(N)CS(=O)(=O)O |
SMILES_CANONICAL | CACTVS | 3.341 | N[C@H](C[S](O)(=O)=O)C(O)=O |
SMILES | CACTVS | 3.341 | N[CH](C[S](O)(=O)=O)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C([C@H](C(=O)O)N)S(=O)(=O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | C(C(C(=O)O)N)S(=O)(=O)O |
InChI | InChI | 1.03 | InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m1/s1 |
InChIKey | InChI | 1.03 | XVOYSCVBGLVSOL-UWTATZPHSA-N |