2L6
Summary
| Name: | (3S,6R,8aS)-5-oxo-1,2,3,8a-tetrahydrospiro[indolizine-6,2'-pyrrolidine]-3-carboxylic acid |
| Formula: | C12 H16 N2 O3 |
| Formal charge: | 0 |
| Formula weight: | 236.267 Da |
| Component type: | L-PEPTIDE LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S,6R,8aS)-5-oxo-1,2,3,8a-tetrahydrospiro[indolizine-6,2'-pyrrolidine]-3-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | (3S,6R,8aS)-5-oxidanylidenespiro[1,2,3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-3-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C3N2C(=O)C1(NCCC1)C=CC2CC3 |
| InChI | InChI | 1.03 | InChI=1S/C12H16N2O3/c15-10(16)9-3-2-8-4-6-12(5-1-7-13-12)11(17)14(8)9/h4,6,8-9,13H,1-3,5,7H2,(H,15,16)/t8-,9-,12+/m0/s1 |
| InChIKey | InChI | 1.03 | QEPMVDCUCPLSKH-HOTUBEGUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@@H]1CC[C@H]2C=C[C@]3(CCCN3)C(=O)N12 |
| SMILES | CACTVS | 3.385 | OC(=O)[CH]1CC[CH]2C=C[C]3(CCCN3)C(=O)N12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C1C[C@]2(C=C[C@@H]3CC[C@H](N3C2=O)C(=O)O)NC1 |
| SMILES | OpenEye OEToolkits | 1.7.6 | C1CC2(C=CC3CCC(N3C2=O)C(=O)O)NC1 |
