A1EHM
Summary
| Name: | (6~{R})-7-thia-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(11),3,8(12),9-tetraene-6-carboxylic acid |
| Synonyms: | 3-Demethylchuangxinmycin |
| Formula: | C11 H9 N O2 S |
| Formal charge: | 0 |
| Formula weight: | 219.26 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (6~{R})-7-thia-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(11),3,8(12),9-tetraene-6-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C11H9NO2S/c13-11(14)9-4-6-5-12-7-2-1-3-8(15-9)10(6)7/h1-3,5,9,12H,4H2,(H,13,14)/t9-/m1/s1 |
| InChIKey | InChI | 1.06 | IBFALAJQGUDUBZ-SECBINFHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@H]1Cc2c[nH]c3cccc(S1)c23 |
| SMILES | CACTVS | 3.385 | OC(=O)[CH]1Cc2c[nH]c3cccc(S1)c23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c3c(c1)S[C@H](Cc3c[nH]2)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c3c(c1)SC(Cc3c[nH]2)C(=O)O |
