3P7
Summary
| Name: | (2R)-2-[(1R)-1-{[(2R)-2-carboxy-2-(4-hydroxyphenyl)acetyl]amino}-1-methoxy-2-oxoethyl]-5-methylidene-5,6-dihydro-2H-1,3 -oxazine-4-carboxylic acid |
| Synonyms: | MOXALACTAM DERIVATIVE (open form) |
| Formula: | C18 H18 N2 O9 |
| Formal charge: | 0 |
| Formula weight: | 406.344 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-2-[(1R)-1-{[(2R)-2-carboxy-2-(4-hydroxyphenyl)acetyl]amino}-1-methoxy-2-oxoethyl]-5-methylidene-5,6-dihydro-2H-1,3-oxazine-4-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | (2R)-2-[(1R)-1-[[(2R)-2-(4-hydroxyphenyl)-3-oxidanyl-3-oxidanylidene-propanoyl]amino]-1-methoxy-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)C2N=C(\C(=C)CO2)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C18H18N2O9/c1-9-7-29-17(19-13(9)16(26)27)18(8-21,28-2)20-14(23)12(15(24)25)10-3-5-11(22)6-4-10/h3-6,8,12,17,22H,1,7H2,2H3,(H,20,23)(H,24,25)(H,26,27)/t12-,17-,18+/m1/s1 |
| InChIKey | InChI | 1.03 | GOYCBKVVHGALFQ-PJSAGSTRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@@](NC(=O)[C@H](C(O)=O)c1ccc(O)cc1)(C=O)[C@H]2OCC(=C)C(=N2)C(O)=O |
| SMILES | CACTVS | 3.385 | CO[C](NC(=O)[CH](C(O)=O)c1ccc(O)cc1)(C=O)[CH]2OCC(=C)C(=N2)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CO[C@@](C=O)([C@@H]1N=C(C(=C)CO1)C(=O)O)NC(=O)[C@@H](c2ccc(cc2)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | COC(C=O)(C1N=C(C(=C)CO1)C(=O)O)NC(=O)C(c2ccc(cc2)O)C(=O)O |
