MX1
Summary
| Name: | (2R)-2-((R)-CARBOXY{[CARBOXY(4-HYDROXYPHENYL)ACETYL]AMINO}METHOXYMETHYL)-5-METHYLENE-5,6-DIHYDRO-2H-1,3-OXAZINE-4-CARBO XYLIC ACID |
| Synonyms: | MOXALACTAM (HYDROLYZED) |
| Formula: | C18 H18 N2 O10 |
| Formal charge: | 0 |
| Formula weight: | 422.343 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-2-[(R)-carboxy{[(2R)-2-carboxy-2-(4-hydroxyphenyl)acetyl]amino}methoxymethyl]-5-methylidene-5,6-dihydro-2H-1,3-oxazine-4-carboxylic acid |
| OpenEye OEToolkits | 1.7.2 | (2R)-2-[(1R)-1-[[(2R)-2-(4-hydroxyphenyl)-3-oxidanyl-3-oxidanylidene-propanoyl]amino]-1-methoxy-2-oxidanyl-2-oxidanylidene-ethyl]-5-methylidene-2H-1,3-oxazine-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(c1ccc(O)cc1)C(=O)NC(OC)(C(=O)O)C2N=C(\C(=C)CO2)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C18H18N2O10/c1-8-7-30-16(19-12(8)15(25)26)18(29-2,17(27)28)20-13(22)11(14(23)24)9-3-5-10(21)6-4-9/h3-6,11,16,21H,1,7H2,2H3,(H,20,22)(H,23,24)(H,25,26)(H,27,28)/t11-,16-,18-/m1/s1 |
| InChIKey | InChI | 1.03 | ZTOQXKUYWZBJLG-XNAIMREJSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CO[C@](NC(=O)[C@H](C(O)=O)c1ccc(O)cc1)([C@H]2OCC(=C)C(=N2)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.370 | CO[C](NC(=O)[CH](C(O)=O)c1ccc(O)cc1)([CH]2OCC(=C)C(=N2)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CO[C@]([C@@H]1N=C(C(=C)CO1)C(=O)O)(C(=O)O)NC(=O)[C@@H](c2ccc(cc2)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | COC(C1N=C(C(=C)CO1)C(=O)O)(C(=O)O)NC(=O)C(c2ccc(cc2)O)C(=O)O |
