CSD
Summary
| Name: | 3-SULFINOALANINE |
| Synonyms: | S-CYSTEINESULFINIC ACID S-SULFINOCYSTEINE |
| Formula: | C3 H7 N O4 S |
| Formal charge: | 0 |
| Formula weight: | 153.157 Da |
| Component type: | L-PEPTIDE LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-sulfino-L-alanine |
| OpenEye OEToolkits | 1.7.6 | (2R)-2-azanyl-3-[(S)-oxidanylsulfinyl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(N)CS(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1 |
| InChIKey | InChI | 1.03 | ADVPTQAUNPRNPO-REOHCLBHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](C[S](O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | N[CH](C[S](O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C([C@@H](C(=O)O)N)[S@@](=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | C(C(C(=O)O)N)S(=O)O |
