DGE
Summary
| Name: | (2S,3R,4S)-4-{[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl}-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid |
| Synonyms: | TEBIPENEM PRODUCT, BOUND FORM |
| Formula: | C16 H23 N3 O4 S2 |
| Formal charge: | 0 |
| Formula weight: | 385.502 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S,3R,4S)-4-{[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl}-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | (2S,3R,4S)-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-3-methyl-2-[(2S,3R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2H-pyrrole-5-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C3=NC(C(C=O)C(O)C)C(C)C3SC2CN(C1=NCCS1)C2 |
| InChI | InChI | 1.03 | InChI=1S/C16H23N3O4S2/c1-8-12(11(7-20)9(2)21)18-13(15(22)23)14(8)25-10-5-19(6-10)16-17-3-4-24-16/h7-12,14,21H,3-6H2,1-2H3,(H,22,23)/t8-,9-,11-,12-,14+/m1/s1 |
| InChIKey | InChI | 1.03 | PNZUSXYFVQNLMP-ORMWDYAWSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@@H](O)[C@@H](C=O)[C@@H]1N=C([C@@H](SC2CN(C2)C3=NCCS3)[C@@H]1C)C(O)=O |
| SMILES | CACTVS | 3.370 | C[CH](O)[CH](C=O)[CH]1N=C([CH](SC2CN(C2)C3=NCCS3)[CH]1C)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H]1[C@@H](C(=N[C@H]1[C@H](C=O)[C@@H](C)O)C(=O)O)SC2CN(C2)C3=NCCS3 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1C(C(=NC1C(C=O)C(C)O)C(=O)O)SC2CN(C2)C3=NCCS3 |
