1PN
Summary
| Name: | prop-2-en-1-yl (2S)-2-[(2S,3R)-3-(acetyloxy)-1-oxobutan-2-yl]-2,3-dihydro-1,3-thiazole-4-carboxylate |
| Synonyms: | "(5S,6S)-6-[(R)ACETOXYETH-2-YL]-PENEM-3-CARBOXYLATEPROPANE, Bound form" |
| Formula: | C13 H17 N O5 S |
| Formal charge: | 0 |
| Formula weight: | 299.343 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | prop-2-en-1-yl (2S)-2-[(2S,3R)-3-(acetyloxy)-1-oxobutan-2-yl]-2,3-dihydro-1,3-thiazole-4-carboxylate |
| OpenEye OEToolkits | 1.7.2 | prop-2-enyl (2S)-2-[(2S,3R)-3-acetyloxy-1-oxidanylidene-butan-2-yl]-2,3-dihydro-1,3-thiazole-4-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OC\C=C)C1=CSC(N1)C(C=O)C(OC(=O)C)C |
| InChI | InChI | 1.03 | InChI=1S/C13H17NO5S/c1-4-5-18-13(17)11-7-20-12(14-11)10(6-15)8(2)19-9(3)16/h4,6-8,10,12,14H,1,5H2,2-3H3/t8-,10-,12+/m1/s1 |
| InChIKey | InChI | 1.03 | KYVQFVHQVGHNFK-UISBYWKRSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@@H](OC(C)=O)[C@@H](C=O)[C@H]1NC(=CS1)C(=O)OCC=C |
| SMILES | CACTVS | 3.370 | C[CH](OC(C)=O)[CH](C=O)[CH]1NC(=CS1)C(=O)OCC=C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | C[C@H]([C@@H](C=O)[C@H]1NC(=CS1)C(=O)OCC=C)OC(=O)C |
| SMILES | OpenEye OEToolkits | 1.7.2 | CC(C(C=O)C1NC(=CS1)C(=O)OCC=C)OC(=O)C |
