XT8
Summary
| Name: | (2R,4S)-2-[(1R)-1-{[(2R)-2-carboxy-2-(thiophen-3-yl)acetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid |
| Synonyms: | ticarcillin |
| Formula: | C15 H18 N2 O6 S2 |
| Formal charge: | 0 |
| Formula weight: | 386.443 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,4S)-2-[(1R)-1-{[(2R)-2-carboxy-2-(thiophen-3-yl)acetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | (2~{R},4~{S})-5,5-dimethyl-2-[(1~{R})-2-oxidanylidene-1-[[(2~{R})-3-oxidanyl-3-oxidanylidene-2-thiophen-3-yl-propanoyl]amino]ethyl]-1,3-thiazolidine-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(=O)C(NC(C(c1cscc1)C(O)=O)=O)C2SC(C(C(O)=O)N2)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C15H18N2O6S2/c1-15(2)10(14(22)23)17-12(25-15)8(5-18)16-11(19)9(13(20)21)7-3-4-24-6-7/h3-6,8-10,12,17H,1-2H3,(H,16,19)(H,20,21)(H,22,23)/t8-,9-,10+,12-/m1/s1 |
| InChIKey | InChI | 1.03 | GQZADNJRZOHJDT-MWGHHZFTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)[C@H](C(O)=O)c2cscc2)C=O |
| SMILES | CACTVS | 3.385 | CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)[CH](C(O)=O)c2cscc2)C=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)[C@@H](c2ccsc2)C(=O)O)C(=O)O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(C(NC(S1)C(C=O)NC(=O)C(c2ccsc2)C(=O)O)C(=O)O)C |
