2AX
Summary
| Name: | (3R,4R,5aR,11aR)-3-methyl-6,11-dioxo-2,3,4,5,5a,6,11,11a-octahydrothiepino[3,2-g]isoquinoline-4-carboxylic acid |
| Formula: | C15 H15 N O4 S |
| Formal charge: | 0 |
| Formula weight: | 305.349 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3R,4R,5aR,11aR)-3-methyl-6,11-dioxo-2,3,4,5,5a,6,11,11a-octahydrothiepino[3,2-g]isoquinoline-4-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | (3R,4R,5aR,11aR)-3-methyl-6,11-bis(oxidanylidene)-2,3,4,5,5a,11a-hexahydrothiepino[3,2-g]isoquinoline-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C1CC2C(=O)c3c(C(=O)C2SCC1C)cncc3 |
| InChI | InChI | 1.03 | InChI=1S/C15H15NO4S/c1-7-6-21-14-10(4-9(7)15(19)20)12(17)8-2-3-16-5-11(8)13(14)18/h2-3,5,7,9-10,14H,4,6H2,1H3,(H,19,20)/t7-,9+,10+,14+/m0/s1 |
| InChIKey | InChI | 1.03 | BHJMBPMSJMEWOB-MWMDWWONSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1CS[C@@H]2[C@H](C[C@H]1C(O)=O)C(=O)c3ccncc3C2=O |
| SMILES | CACTVS | 3.385 | C[CH]1CS[CH]2[CH](C[CH]1C(O)=O)C(=O)c3ccncc3C2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H]1CS[C@@H]2[C@H](C[C@H]1C(=O)O)C(=O)c3ccncc3C2=O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1CSC2C(CC1C(=O)O)C(=O)c3ccncc3C2=O |
