5XR
Summary
| Name: | 2-hydroxy-N-[(1S)-1-hydroxy-3-oxopropyl]-L-aspartic acid |
| Formula: | C7 H11 N O7 |
| Formal charge: | 0 |
| Formula weight: | 221.165 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-hydroxy-N-[(1S)-1-hydroxy-3-oxopropyl]-L-aspartic acid |
| OpenEye OEToolkits | 2.0.4 | (2~{R})-2-oxidanyl-2-[[(1~{S})-1-oxidanyl-3-oxidanylidene-propyl]amino]butanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CC(NC(O)CC=O)(C(O)=O)O |
| InChI | InChI | 1.03 | InChI=1S/C7H11NO7/c9-2-1-4(10)8-7(15,6(13)14)3-5(11)12/h2,4,8,10,15H,1,3H2,(H,11,12)(H,13,14)/t4-,7+/m0/s1 |
| InChIKey | InChI | 1.03 | CVFQCYNIQPQUNC-MHTLYPKNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H](CC=O)N[C@@](O)(CC(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | O[CH](CC=O)N[C](O)(CC(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | C(C=O)[C@@H](N[C@@](CC(=O)O)(C(=O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.4 | C(C=O)C(NC(CC(=O)O)(C(=O)O)O)O |
