4GJ
Summary
| Name: | 3-(pyridin-4-yldisulfanyl)-L-alanine |
| Formula: | C8 H10 N2 O2 S2 |
| Formal charge: | 0 |
| Formula weight: | 230.307 Da |
| Component type: | L-PEPTIDE LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-(pyridin-4-yldisulfanyl)-L-alanine |
| OpenEye OEToolkits | 1.7.6 | (2R)-2-azanyl-3-(pyridin-4-yldisulfanyl)propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | n1ccc(SSCC(N)C(O)=O)cc1 |
| InChI | InChI | 1.03 | InChI=1S/C8H10N2O2S2/c9-7(8(11)12)5-13-14-6-1-3-10-4-2-6/h1-4,7H,5,9H2,(H,11,12)/t7-/m0/s1 |
| InChIKey | InChI | 1.03 | KKZLPOFNAGBKFL-ZETCQYMHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](CSSc1ccncc1)C(O)=O |
| SMILES | CACTVS | 3.385 | N[CH](CSSc1ccncc1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cnccc1SSC[C@@H](C(=O)O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cnccc1SSCC(C(=O)O)N |
