PNK
Summary
| Name: | (2R,4S)-2-{(R)-carboxy[(phenylacetyl)amino]methyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid |
| Synonyms: | Penicillin, hydroxylated form |
| 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 | (2R,4S)-2-{(R)-carboxy[(phenylacetyl)amino]methyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid |
| OpenEye OEToolkits | 1.5.0 | (2R,4S)-2-[(1R)-2-hydroxy-2-oxo-1-(2-phenylethanoylamino)ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC(C(=O)O)C1SC(C(N1)C(=O)O)(C)C)Cc2ccccc2 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)Cc2ccccc2)C(O)=O |
| SMILES | CACTVS | 3.341 | CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)Cc2ccccc2)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC1([C@@H](N[C@H](S1)[C@@H](C(=O)O)NC(=O)Cc2ccccc2)C(=O)O)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1(C(NC(S1)C(C(=O)O)NC(=O)Cc2ccccc2)C(=O)O)C |
| InChI | InChI | 1.03 | InChI=1S/C16H20N2O5S/c1-16(2)12(15(22)23)18-13(24-16)11(14(20)21)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-13,18H,8H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)/t11-,12-,13+/m0/s1 |
| InChIKey | InChI | 1.03 | HCYWNSXLUZRKJX-RWMBFGLXSA-N |
