2L9
Summary
Name: | (3aR,5aS,8S,10aS)-10-oxo-1,2,3,3a,5a,8,10,10a-octahydrodipyrrolo[1,2-a:3',2'-e]azepine-8-carboxylic acid |
Formula: | C12 H14 N2 O3 |
Formal charge: | 0 |
Formula weight: | 234.251 Da |
Component type: | L-PEPTIDE LINKING |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | (3aR,5aS,8S,10aS)-10-oxo-1,2,3,3a,5a,8,10,10a-octahydrodipyrrolo[1,2-a:3',2'-e]azepine-8-carboxylic acid |
OpenEye OEToolkits | 1.7.6 | (3aR,5aS,8S,10aS)-10-oxidanylidene-2,3,3a,5a,8,10a-hexahydro-1H-dipyrrolo[3,2-b:3',1'-f]azepine-8-carboxylic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(O)C2C=CC1C=CC3C(C(=O)N12)NCC3 |
InChI | InChI | 1.03 | InChI=1S/C12H14N2O3/c15-11-10-7(5-6-13-10)1-2-8-3-4-9(12(16)17)14(8)11/h1-4,7-10,13H,5-6H2,(H,16,17)/t7-,8-,9-,10-/m0/s1 |
InChIKey | InChI | 1.03 | RHEQTEWEWCAEQP-XKNYDFJKSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@@H]1C=C[C@@H]2C=C[C@H]3CCN[C@@H]3C(=O)N12 |
SMILES | CACTVS | 3.385 | OC(=O)[CH]1C=C[CH]2C=C[CH]3CCN[CH]3C(=O)N12 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C1CN[C@H]2[C@H]1C=C[C@H]3C=C[C@H](N3C2=O)C(=O)O |
SMILES | OpenEye OEToolkits | 1.7.6 | C1CNC2C1C=CC3C=CC(N3C2=O)C(=O)O |