NFF
Summary
| Name: | (2R,4S)-2-[(1R)-1-{[(2-ethoxynaphthalen-1-yl)carbonyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid |
| Synonyms: | Nafcillin, bound form |
| Formula: | C21 H24 N2 O5 S |
| Formal charge: | 0 |
| Formula weight: | 416.491 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,4S)-2-[(1R)-1-{[(2-ethoxynaphthalen-1-yl)carbonyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | (2R,4S)-2-[(1R)-1-[(2-ethoxynaphthalen-1-yl)carbonylamino]-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)c3c2ccccc2ccc3OCC |
| InChI | InChI | 1.03 | InChI=1S/C21H24N2O5S/c1-4-28-15-10-9-12-7-5-6-8-13(12)16(15)18(25)22-14(11-24)19-23-17(20(26)27)21(2,3)29-19/h5-11,14,17,19,23H,4H2,1-3H3,(H,22,25)(H,26,27)/t14-,17+,19-/m1/s1 |
| InChIKey | InChI | 1.03 | XDLYHUOUOKHAMD-DKSSEZFCSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCOc1ccc2ccccc2c1C(=O)N[C@H](C=O)[C@@H]3N[C@@H](C(O)=O)C(C)(C)S3 |
| SMILES | CACTVS | 3.370 | CCOc1ccc2ccccc2c1C(=O)N[CH](C=O)[CH]3N[CH](C(O)=O)C(C)(C)S3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCOc1ccc2ccccc2c1C(=O)N[C@H](C=O)[C@@H]3N[C@H](C(S3)(C)C)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCOc1ccc2ccccc2c1C(=O)NC(C=O)C3NC(C(S3)(C)C)C(=O)O |
