MX0
Summary
| Name: | (1R,6R,7R)-7-[(2R)-2-carboxypropanamido]-7-methoxy-3-methyl-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
| Formula: | C13 H16 N2 O8 |
| Formal charge: | 0 |
| Formula weight: | 328.275 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,6R,7R)-7-[(2R)-2-carboxypropanamido]-7-methoxy-3-methyl-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | (6~{R},7~{R})-7-methoxy-3-methyl-7-[[(2~{R})-2-methyl-3-oxidanyl-3-oxidanylidene-propanoyl]amino]-8-oxidanylidene-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1N2C(=C(C)COC2C1(OC)NC(=O)C(C)C(=O)O)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C13H16N2O8/c1-5-4-23-12-13(22-3,14-8(16)6(2)9(17)18)11(21)15(12)7(5)10(19)20/h6,12H,4H2,1-3H3,(H,14,16)(H,17,18)(H,19,20)/t6-,12-,13+/m1/s1 |
| InChIKey | InChI | 1.03 | YBMCFSXASNJPNA-SMOQUIODSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@]1(NC(=O)[C@@H](C)C(O)=O)[C@H]2OCC(=C(N2C1=O)C(O)=O)C |
| SMILES | CACTVS | 3.385 | CO[C]1(NC(=O)[CH](C)C(O)=O)[CH]2OCC(=C(N2C1=O)C(O)=O)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1=C(N2[C@@H]([C@@](C2=O)(NC(=O)[C@@H](C)C(=O)O)OC)OC1)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1=C(N2C(C(C2=O)(NC(=O)C(C)C(=O)O)OC)OC1)C(=O)O |
