9E0
Summary
| Name: | (5~{S},6~{R})-5-methyl-7-thia-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(12),3,8,10-tetraene-6-carboxylic acid |
| Formula: | C12 H11 N O2 S |
| Formal charge: | 0 |
| Formula weight: | 233.286 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (5~{S},6~{R})-5-methyl-7-thia-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(12),3,8,10-tetraene-6-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C12H11NO2S/c1-6-7-5-13-8-3-2-4-9(10(7)8)16-11(6)12(14)15/h2-6,11,13H,1H3,(H,14,15)/t6-,11+/m0/s1 |
| InChIKey | InChI | 1.03 | DKHFLDXCKWDVMF-UPONEAKYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1[C@@H](Sc2cccc3[nH]cc1c23)C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH]1[CH](Sc2cccc3[nH]cc1c23)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@H]1c2c[nH]c3c2c(ccc3)S[C@H]1C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1c2c[nH]c3c2c(ccc3)SC1C(=O)O |
