MII
Summary
| Name: | methicillin |
| Formula: | C17 H20 N2 O6 S |
| Formal charge: | 0 |
| Formula weight: | 380.416 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.6.1 | (2S,5R,6R)-6-[(2,6-dimethoxyphenyl)carbonylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES_CANONICAL | CACTVS | 3.352 | COc1cccc(OC)c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O |
| SMILES | CACTVS | 3.352 | COc1cccc(OC)c1C(=O)N[CH]2[CH]3SC(C)(C)[CH](N3C2=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)c3c(cccc3OC)OC)C(=O)O)C |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC1(C(N2C(S1)C(C2=O)NC(=O)c3c(cccc3OC)OC)C(=O)O)C |
| InChI | InChI | 1.03 | InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)/t11-,12+,15-/m1/s1 |
| InChIKey | InChI | 1.03 | RJQXTJLFIWVMTO-TYNCELHUSA-N |
