17K
Summary
| Name: | (3R)-N-(2-formylindolizin-3-yl)-4-[(phenylacetyl)oxy]-3-sulfino-D-valine |
| Synonyms: | penam sulfone SA1-204, open form |
| Formula: | C22 H22 N2 O7 S |
| Formal charge: | 0 |
| Formula weight: | 458.484 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3R)-N-(2-formylindolizin-3-yl)-4-[(phenylacetyl)oxy]-3-sulfino-D-valine |
| OpenEye OEToolkits | 1.7.6 | (2S,3R)-2-[(2-methanoylindolizin-3-yl)amino]-3-methyl-4-(2-phenylethanoyloxy)-3-sulfino-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(Nc2c(cc1ccccn12)C=O)C(S(=O)O)(C)COC(=O)Cc3ccccc3 |
| InChI | InChI | 1.03 | InChI=1S/C22H22N2O7S/c1-22(32(29)30,14-31-18(26)11-15-7-3-2-4-8-15)19(21(27)28)23-20-16(13-25)12-17-9-5-6-10-24(17)20/h2-10,12-13,19,23H,11,14H2,1H3,(H,27,28)(H,29,30)/t19-,22-/m0/s1 |
| InChIKey | InChI | 1.03 | WQTYZCOJEVFYJF-UGKGYDQZSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@](COC(=O)Cc1ccccc1)([C@@H](Nc2n3ccccc3cc2C=O)C(O)=O)[S](O)=O |
| SMILES | CACTVS | 3.370 | C[C](COC(=O)Cc1ccccc1)([CH](Nc2n3ccccc3cc2C=O)C(O)=O)[S](O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@](COC(=O)Cc1ccccc1)([C@H](C(=O)O)Nc2c(cc3n2cccc3)C=O)S(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(COC(=O)Cc1ccccc1)(C(C(=O)O)Nc2c(cc3n2cccc3)C=O)S(=O)O |
