IKM
Summary
| Name: | (4aS,5aR,6R,8aS,8bS)-5a-(carboxymethyl)-8-oxo-2,4a,5a,6,7,8,8a,8b-octahydro-1H-pyrrolo[3',4':4,5]furo[3,2-b]pyridine-6-carboxylic acid |
| Synonyms: | IKM-159 |
| Formula: | C12 H14 N2 O6 |
| Formal charge: | 0 |
| Formula weight: | 282.249 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4aS,5aR,6R,8aS,8bS)-5a-(carboxymethyl)-8-oxo-2,4a,5a,6,7,8,8a,8b-octahydro-1H-pyrrolo[3',4':4,5]furo[3,2-b]pyridine-6-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | (4aS,5aR,6R,8aS,8bS)-5a-(2-hydroxy-2-oxoethyl)-8-oxidanylidene-2,4a,6,7,8a,8b-hexahydro-1H-pyrrolo[3,4]furo[1,3-b]pyridine-6-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C3NC(=O)C2C3(OC1C=CCNC12)CC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C12H14N2O6/c15-6(16)4-12-7(10(17)14-9(12)11(18)19)8-5(20-12)2-1-3-13-8/h1-2,5,7-9,13H,3-4H2,(H,14,17)(H,15,16)(H,18,19)/t5-,7+,8+,9-,12+/m0/s1 |
| InChIKey | InChI | 1.03 | RVLCVCHOUKAPIG-WCPLEAOBSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | OC(=O)C[C@@]12O[C@H]3C=CCN[C@H]3[C@@H]1C(=O)N[C@H]2C(O)=O |
| SMILES | CACTVS | 3.370 | OC(=O)C[C]12O[CH]3C=CCN[CH]3[CH]1C(=O)N[CH]2C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C1C=C[C@H]2[C@@H](N1)[C@@H]3C(=O)N[C@H]([C@@]3(O2)CC(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | C1C=CC2C(N1)C3C(=O)NC(C3(O2)CC(=O)O)C(=O)O |
