Y2Y
Summary
| Name: | (3S,4R)-3-amino-4-hydroxyheptanedioic acid |
| Formula: | C7 H13 N O5 |
| Formal charge: | 0 |
| Formula weight: | 191.182 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S,4R)-3-amino-4-hydroxyheptanedioic acid |
| OpenEye OEToolkits | 2.0.7 | (3~{S},4~{R})-3-azanyl-4-oxidanyl-heptanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | NC(CC(O)=O)C(CCC(=O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C7H13NO5/c8-4(3-7(12)13)5(9)1-2-6(10)11/h4-5,9H,1-3,8H2,(H,10,11)(H,12,13)/t4-,5+/m0/s1 |
| InChIKey | InChI | 1.03 | XBEFTDYWKMUVOR-CRCLSJGQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](CC(O)=O)[C@H](O)CCC(O)=O |
| SMILES | CACTVS | 3.385 | N[CH](CC(O)=O)[CH](O)CCC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C(CC(=O)O)[C@H]([C@H](CC(=O)O)N)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C(CC(=O)O)C(C(CC(=O)O)N)O |
