0JM
Summary
| Name: | (2S,5R,6R,7R)-6-{[(2R)-2-carboxy-2-phenylacetyl]amino}-7-hydroxy-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carbo xylic acid |
| Synonyms: | Carbenicillin |
| Formula: | C17 H20 N2 O6 S |
| Formal charge: | 0 |
| Formula weight: | 380.416 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S,5R,6R,7R)-6-{[(2R)-2-carboxy-2-phenylacetyl]amino}-7-hydroxy-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | (2S,5R,6R,7R)-3,3-dimethyl-7-oxidanyl-6-[[(2R)-3-oxidanyl-3-oxidanylidene-2-phenyl-propanoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(c1ccccc1)C(=O)NC3C(O)N2C(C(=O)O)C(SC23)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C17H20N2O6S/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8/h3-7,9-11,13-14,21H,1-2H3,(H,18,20)(H,22,23)(H,24,25)/t9-,10-,11+,13-,14-/m1/s1 |
| InChIKey | InChI | 1.03 | ASNJKAXIMWOZDG-KHQUWSPVSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(O)=O)c3ccccc3)[C@@H](O)N2[C@H]1C(O)=O |
| SMILES | CACTVS | 3.370 | CC1(C)S[CH]2[CH](NC(=O)[CH](C(O)=O)c3ccccc3)[CH](O)N2[CH]1C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC1([C@@H](N2[C@@H]([C@H]([C@H]2S1)NC(=O)[C@@H](c3ccccc3)C(=O)O)O)C(=O)O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1(C(N2C(C(C2S1)NC(=O)C(c3ccccc3)C(=O)O)O)C(=O)O)C |
