TJ7
Summary
| Name: | (2R,4S)-2-[(1S)-1-{[(2R)-2-carboxy-2-(thiophen-3-yl)acetyl]amino}-1-methoxy-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4 -carboxylic acid |
| Synonyms: | temocillin |
| Formula: | C16 H20 N2 O7 S2 |
| Formal charge: | 0 |
| Formula weight: | 416.469 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,4S)-2-[(1S)-1-{[(2R)-2-carboxy-2-(thiophen-3-yl)acetyl]amino}-1-methoxy-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | (2~{R},4~{S})-2-[(1~{S})-1-methoxy-2-oxidanylidene-1-[[(2~{R})-3-oxidanyl-3-oxidanylidene-2-thiophen-3-yl-propanoyl]amino]ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=CC(OC)(C1SC(C(N1)C(O)=O)(C)C)NC(=O)C(C(O)=O)c2cscc2 |
| InChI | InChI | 1.03 | InChI=1S/C16H20N2O7S2/c1-15(2)10(13(23)24)17-14(27-15)16(7-19,25-3)18-11(20)9(12(21)22)8-4-5-26-6-8/h4-7,9-10,14,17H,1-3H3,(H,18,20)(H,21,22)(H,23,24)/t9-,10+,14-,16+/m1/s1 |
| InChIKey | InChI | 1.03 | DGNYADVSOUQAEQ-LCFNMQHZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@@](NC(=O)[C@H](C(O)=O)c1cscc1)(C=O)[C@@H]2N[C@@H](C(O)=O)C(C)(C)S2 |
| SMILES | CACTVS | 3.385 | CO[C](NC(=O)[CH](C(O)=O)c1cscc1)(C=O)[CH]2N[CH](C(O)=O)C(C)(C)S2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1([C@@H](N[C@H](S1)[C@@](C=O)(NC(=O)[C@@H](c2ccsc2)C(=O)O)OC)C(=O)O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(C(NC(S1)C(C=O)(NC(=O)C(c2ccsc2)C(=O)O)OC)C(=O)O)C |
