CML
Summary
Name: | (2S)-2-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}butanedioic acid |
Formula: | C7 H11 N O6 S |
Formal charge: | 0 |
Formula weight: | 237.23 Da |
Component type: | L-PEPTIDE LINKING |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 10.04 | (2S)-2-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}butanedioic acid |
OpenEye OEToolkits | 1.5.0 | (2S)-2-[(2R)-2-amino-3-hydroxy-3-oxo-propyl]sulfanylbutanedioic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C(O)C(N)CSC(C(=O)O)CC(=O)O |
SMILES_CANONICAL | CACTVS | 3.341 | N[C@@H](CS[C@@H](CC(O)=O)C(O)=O)C(O)=O |
SMILES | CACTVS | 3.341 | N[CH](CS[CH](CC(O)=O)C(O)=O)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C([C@@H](C(=O)O)SC[C@@H](C(=O)O)N)C(=O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | C(C(C(=O)O)SCC(C(=O)O)N)C(=O)O |
InChI | InChI | 1.03 | InChI=1S/C7H11NO6S/c8-3(6(11)12)2-15-4(7(13)14)1-5(9)10/h3-4H,1-2,8H2,(H,9,10)(H,11,12)(H,13,14)/t3-,4-/m0/s1 |
InChIKey | InChI | 1.03 | XPKKFTKCRVIDAG-IMJSIDKUSA-N |