TGT
Summary
| Name: | TAGETITOXIN |
| Synonyms: | (1R,4R,5R,6R,7S,8R)-6-ACETOXY-7-AMINO-4-CARBAMOYL-4-HYDROXY-8-(PHOSPHONOOXY)-9-OXA-3-THIABICYCLO[3.3.1]NONANE-1-CARBOXY LIC ACID |
| Formula: | C11 H17 N2 O11 P S |
| Formal charge: | 0 |
| Formula weight: | 416.298 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1R,4R,5R,6R,7S,8R)-6-(acetyloxy)-7-amino-4-carbamoyl-4-hydroxy-8-(phosphonooxy)-9-oxa-3-thiabicyclo[3.3.1]nonane-1-carboxylic acid (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | (1R,2R,5R,6R,7S,8R)-8-acetyloxy-7-amino-2-aminocarbonyl-2-hydroxy-6-phosphonooxy-9-oxa-3-thiabicyclo[3.3.1]nonane-5-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(N)C1(O)SCC2(OC1C(OC(=O)C)C(N)C2OP(=O)(O)O)C(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(=O)O[C@@H]1[C@H](N)[C@@H](O[P](O)(O)=O)[C@]2(CS[C@](O)([C@@H]1O2)C(N)=O)C(O)=O |
| SMILES | CACTVS | 3.341 | CC(=O)O[CH]1[CH](N)[CH](O[P](O)(O)=O)[C]2(CS[C](O)([CH]1O2)C(N)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(=O)O[C@@H]1[C@@H]([C@H]([C@]2(CS[C@]([C@@H]1O2)(C(=O)N)O)C(=O)O)OP(=O)(O)O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(=O)OC1C(C(C2(CSC(C1O2)(C(=O)N)O)C(=O)O)OP(=O)(O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C11H17N2O11PS/c1-3(14)22-5-4(12)6(24-25(19,20)21)10(9(16)17)2-26-11(18,8(13)15)7(5)23-10/h4-7,18H,2,12H2,1H3,(H2,13,15)(H,16,17)(H2,19,20,21)/t4-,5+,6+,7+,10+,11+/m0/s1 |
| InChIKey | InChI | 1.03 | UVAAUIDYGIWLMB-HGNFPZBQSA-N |
