SOX
Summary
| Name: | N-[(2S,4S,6R)-2-(DIHYDROXYMETHYL)-4-HYDROXY-3,3-DIMETHYL-7-OXO-4LAMBDA~4~-THIA-1-AZABICYCLO[3.2.0]HEPT-6-YL]-2-PHENYLAC ETAMIDE |
| Synonyms: | OXIDISED PENICILLIN G |
| Formula: | C16 H20 N2 O5 S |
| Formal charge: | 0 |
| Formula weight: | 352.405 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S,4S,5R,6R)-4-hydroxy-3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-4lambda~4~-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid |
| OpenEye OEToolkits | 1.5.0 | (2S,4S,5R,6R)-4-hydroxy-3,3-dimethyl-7-oxo-6-(2-phenylethanoylamino)-4$l^{4}-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C2N1C(C(=O)O)C(C)(C)S(O)C1C2NC(=O)Cc3ccccc3 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC1(C)[C@@H](N2[C@@H]([C@H](NC(=O)Cc3ccccc3)C2=O)[SH]1O)C(O)=O |
| SMILES | CACTVS | 3.341 | CC1(C)[CH](N2[CH]([CH](NC(=O)Cc3ccccc3)C2=O)[SH]1O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC1([C@@H](N2[C@H]([S@H]1O)[C@@H](C2=O)NC(=O)Cc3ccccc3)C(=O)O)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1(C(N2C(S1O)C(C2=O)NC(=O)Cc3ccccc3)C(=O)O)C |
| InChI | InChI | 1.03 | InChI=1S/C16H20N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24(16)23)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14,23-24H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1 |
| InChIKey | InChI | 1.03 | WMPGEOZLAYOFHH-MBNYWOFBSA-N |
