X1E
Summary
| Name: | (2S,5R,6R)-6-AMINO-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID |
| Synonyms: | 6-AMINOPENICILLANIC ACID |
| Formula: | C8 H12 N2 O3 S |
| Formal charge: | 0 |
| Formula weight: | 216.257 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid |
| OpenEye OEToolkits | 1.6.1 | (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C1N2C(=O)C(N)C2SC1(C)C |
| SMILES_CANONICAL | CACTVS | 3.352 | CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(O)=O |
| SMILES | CACTVS | 3.352 | CC1(C)S[CH]2[CH](N)C(=O)N2[CH]1C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N)C(=O)O)C |
| SMILES | OpenEye OEToolkits | 1.6.1 | CC1(C(N2C(S1)C(C2=O)N)C(=O)O)C |
| InChI | InChI | 1.03 | InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1 |
| InChIKey | InChI | 1.03 | NGHVIOIJCVXTGV-ALEPSDHESA-N |
