QVA
Summary
| Name: | (2S,3R)-2-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-3-hydroxybutanedioic acid |
| Formula: | C7 H11 N O7 S |
| Formal charge: | 0 |
| Formula weight: | 253.23 Da |
| Component type: | L-peptide linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S,3R)-2-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-3-hydroxybutanedioic acid |
| OpenEye OEToolkits | 2.0.7 | (2~{S},3~{R})-2-[(2~{R})-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]sulfanyl-3-oxidanyl-butanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | NC(CSC(C(O)=O)C(O)C(O)=O)C(O)=O |
| InChI | InChI | 1.03 | InChI=1S/C7H11NO7S/c8-2(5(10)11)1-16-4(7(14)15)3(9)6(12)13/h2-4,9H,1,8H2,(H,10,11)(H,12,13)(H,14,15)/t2-,3-,4-/m0/s1 |
| InChIKey | InChI | 1.03 | OTRWRAMGLYHJPZ-HZLVTQRSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](CS[C@@H]([C@H](O)C(O)=O)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | N[CH](CS[CH]([CH](O)C(O)=O)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C([C@@H](C(=O)O)N)S[C@@H]([C@@H](C(=O)O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C(C(C(=O)O)N)SC(C(C(=O)O)O)C(=O)O |
