AXL
Summary
| Name: | 2-{1-[2-AMINO-2-(4-HYDROXY-PHENYL)-ACETYLAMINO]-2-OXO-ETHYL}-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID |
| Synonyms: | AMOXICILLIN, bound form |
| Formula: | C16 H21 N3 O5 S |
| Formal charge: | 0 |
| Formula weight: | 367.42 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,4S)-2-[(1R)-1-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | (2R,4S)-2-[(1R)-1-[[(2R)-2-azanyl-2-(4-hydroxyphenyl)ethanoyl]amino]-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)C(c2ccc(O)cc2)N |
| InChI | InChI | 1.03 | InChI=1S/C16H21N3O5S/c1-16(2)12(15(23)24)19-14(25-16)10(7-20)18-13(22)11(17)8-3-5-9(21)6-4-8/h3-7,10-12,14,19,21H,17H2,1-2H3,(H,18,22)(H,23,24)/t10-,11-,12+,14-/m1/s1 |
| InChIKey | InChI | 1.03 | SMLJDSWXGVMNTH-NRWUCQMLSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)[C@H](N)c2ccc(O)cc2)C=O |
| SMILES | CACTVS | 3.370 | CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)[CH](N)c2ccc(O)cc2)C=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)[C@@H](c2ccc(cc2)O)N)C(=O)O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1(C(NC(S1)C(C=O)NC(=O)C(c2ccc(cc2)O)N)C(=O)O)C |
