JXG
Summary
| Name: | (2S,5R)-1-formyl-3-methyl-5-[(sulfooxy)amino]-1,2,5,6-tetrahydropyridine-2-carboxamide |
| Synonyms: | ETX2514 bound form |
| Formula: | C8 H13 N3 O6 S |
| Formal charge: | 0 |
| Formula weight: | 279.27 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S,5R)-1-formyl-3-methyl-5-[(sulfooxy)amino]-1,2,5,6-tetrahydropyridine-2-carboxamide |
| OpenEye OEToolkits | 2.0.6 | [[(3~{R},6~{S})-6-aminocarbonyl-1-methanoyl-5-methyl-3,6-dihydro-2~{H}-pyridin-3-yl]amino] hydrogen sulfate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OS(=O)(=O)ONC1CN(C(C(=C1)C)C(=O)N)C=O |
| InChI | InChI | 1.03 | InChI=1S/C8H13N3O6S/c1-5-2-6(10-17-18(14,15)16)3-11(4-12)7(5)8(9)13/h2,4,6-7,10H,3H2,1H3,(H2,9,13)(H,14,15,16)/t6-,7+/m1/s1 |
| InChIKey | InChI | 1.03 | DDVLLOCREWHCBP-RQJHMYQMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=C[C@H](CN(C=O)[C@@H]1C(N)=O)NO[S](O)(=O)=O |
| SMILES | CACTVS | 3.385 | CC1=C[CH](CN(C=O)[CH]1C(N)=O)NO[S](O)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC1=C[C@H](CN([C@@H]1C(=O)N)C=O)NOS(=O)(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1=CC(CN(C1C(=O)N)C=O)NOS(=O)(=O)O |
