PNM
Summary
| Name: | OPEN FORM - PENICILLIN G |
| Formula: | C16 H20 N2 O4 S |
| Formal charge: | 0 |
| Formula weight: | 336.406 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2R,4S)-5,5-dimethyl-2-{(1R)-2-oxo-1-[(phenylacetyl)amino]ethyl}-1,3-thiazolidine-4-carboxylic acid |
| OpenEye OEToolkits | 1.5.0 | (2R,4S)-5,5-dimethyl-2-[(1R)-2-oxo-1-(2-phenylethanoylamino)ethyl]-1,3-thiazolidine-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC(C=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 |
| SMILES | CACTVS | 3.341 | CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)Cc2ccccc2)C=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)Cc2ccccc2)C(=O)O)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1(C(NC(S1)C(C=O)NC(=O)Cc2ccccc2)C(=O)O)C |
| InChI | InChI | 1.03 | InChI=1S/C16H20N2O4S/c1-16(2)13(15(21)22)18-14(23-16)11(9-19)17-12(20)8-10-6-4-3-5-7-10/h3-7,9,11,13-14,18H,8H2,1-2H3,(H,17,20)(H,21,22)/t11-,13+,14-/m1/s1 |
| InChIKey | InChI | 1.03 | OGFZUTGOGYUTKZ-KWCYVHTRSA-N |
