33V
Summary
| Name: | (3R,6R,7S)-7-[(2R,3aR)-hexahydropyrazolo[1,5-c][1,3]thiazin-2-yl]-6-(hydroxymethyl)-1,4-thiazepane-3-carboxylic acid |
| Formula: | C13 H23 N3 O3 S2 |
| Formal charge: | 0 |
| Formula weight: | 333.47 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3R,6R,7S)-7-[(2R,3aR)-hexahydropyrazolo[1,5-c][1,3]thiazin-2-yl]-6-(hydroxymethyl)-1,4-thiazepane-3-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | (3R,6R,7S)-7-[(2R,3aR)-2,3,3a,4,5,7-hexahydro-1H-pyrazolo[1,5-c][1,3]thiazin-2-yl]-6-(hydroxymethyl)-1,4-thiazepane-3-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C1NCC(C(SC1)C2NN3C(C2)CCSC3)CO |
| InChI | InChI | 1.03 | InChI=1S/C13H23N3O3S2/c17-5-8-4-14-11(13(18)19)6-21-12(8)10-3-9-1-2-20-7-16(9)15-10/h8-12,14-15,17H,1-7H2,(H,18,19)/t8-,9+,10-,11+,12+/m1/s1 |
| InChIKey | InChI | 1.03 | BYDOKGBTKWANQM-LVEVGFFFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1CN[C@@H](CS[C@@H]1[C@H]2C[C@@H]3CCSCN3N2)C(O)=O |
| SMILES | CACTVS | 3.385 | OC[CH]1CN[CH](CS[CH]1[CH]2C[CH]3CCSCN3N2)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C1CSCN2[C@@H]1C[C@@H](N2)[C@@H]3[C@H](CN[C@@H](CS3)C(=O)O)CO |
| SMILES | OpenEye OEToolkits | 1.7.6 | C1CSCN2C1CC(N2)C3C(CNC(CS3)C(=O)O)CO |
