data_TNE
# 
_chem_comp.id                                    TNE 
_chem_comp.name                                  8-METHYL-8-AZABICYCLO[3,2,1]OCTAN-3-ONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H13 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         TROPINONE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-05-16 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        139.195 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TNE 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "not provided" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   Y 
_chem_comp.pdbx_model_coordinates_db_code        1IPF 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
TNE C1  C1  C 0 1 N N R 38.040 30.966 153.561 ? ? ? C1  TNE 1  
TNE C2  C2  C 0 1 N N N 36.595 31.316 153.125 ? ? ? C2  TNE 2  
TNE C3  C3  C 0 1 N N N 35.693 31.707 154.369 ? ? ? C3  TNE 3  
TNE O3  O3  O 0 1 N N N 34.607 32.268 154.196 ? ? ? O3  TNE 4  
TNE C4  C4  C 0 1 N N N 36.202 31.371 155.839 ? ? ? C4  TNE 5  
TNE C5  C5  C 0 1 N N S 37.696 30.989 155.856 ? ? ? C5  TNE 6  
TNE C6  C6  C 0 1 N N N 38.522 32.270 155.583 ? ? ? C6  TNE 7  
TNE C7  C7  C 0 1 N N N 38.769 32.249 154.064 ? ? ? C7  TNE 8  
TNE N8  N8  N 0 1 N N N 37.930 30.069 154.732 ? ? ? N8  TNE 9  
TNE C9  C9  C 0 1 N N N 39.191 29.307 154.926 ? ? ? C9  TNE 10 
TNE H1  H1  H 0 1 N N N 38.586 30.518 152.718 ? ? ? H1  TNE 11 
TNE H21 1H2 H 0 1 N N N 36.155 30.431 152.642 ? ? ? H21 TNE 12 
TNE H22 2H2 H 0 1 N N N 36.630 32.168 152.431 ? ? ? H22 TNE 13 
TNE H41 1H4 H 0 1 N N N 35.625 30.513 156.214 ? ? ? H41 TNE 14 
TNE H42 2H4 H 0 1 N N N 36.058 32.258 156.473 ? ? ? H42 TNE 15 
TNE H5  H5  H 0 1 N N N 37.975 30.534 156.818 ? ? ? H5  TNE 16 
TNE H61 1H6 H 0 1 N N N 39.459 32.293 156.158 ? ? ? H61 TNE 17 
TNE H62 2H6 H 0 1 N N N 37.969 33.172 155.884 ? ? ? H62 TNE 18 
TNE H71 1H7 H 0 1 N N N 38.394 33.158 153.571 ? ? ? H71 TNE 19 
TNE H72 2H7 H 0 1 N N N 39.845 32.207 153.839 ? ? ? H72 TNE 20 
TNE H91 1H9 H 0 1 N N N 38.968 28.348 155.416 ? ? ? H91 TNE 21 
TNE H92 2H9 H 0 1 N N N 39.878 29.890 155.556 ? ? ? H92 TNE 22 
TNE H93 3H9 H 0 1 N N N 39.660 29.119 153.949 ? ? ? H93 TNE 23 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
TNE C1 C2  SING N N 1  
TNE C1 C7  SING N N 2  
TNE C1 N8  SING N N 3  
TNE C1 H1  SING N N 4  
TNE C2 C3  SING N N 5  
TNE C2 H21 SING N N 6  
TNE C2 H22 SING N N 7  
TNE C3 O3  DOUB N N 8  
TNE C3 C4  SING N N 9  
TNE C4 C5  SING N N 10 
TNE C4 H41 SING N N 11 
TNE C4 H42 SING N N 12 
TNE C5 C6  SING N N 13 
TNE C5 N8  SING N N 14 
TNE C5 H5  SING N N 15 
TNE C6 C7  SING N N 16 
TNE C6 H61 SING N N 17 
TNE C6 H62 SING N N 18 
TNE C7 H71 SING N N 19 
TNE C7 H72 SING N N 20 
TNE N8 C9  SING N N 21 
TNE C9 H91 SING N N 22 
TNE C9 H92 SING N N 23 
TNE C9 H93 SING N N 24 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
TNE SMILES           ACDLabs              10.04 O=C1CC2N(C)C(C1)CC2                                              
TNE InChI            InChI                1.02b InChI=1/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3/t6-,7+ 
TNE InChIKey         InChI                1.02b QQXLDOJGLXJCSE-KNVOCYPGBG                                        
TNE SMILES_CANONICAL CACTVS               3.341 CN1[C@H]2CC[C@@H]1CC(=O)C2                                       
TNE SMILES           CACTVS               3.341 CN1[CH]2CC[CH]1CC(=O)C2                                          
TNE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN1[C@H]2CC[C@@H]1CC(=O)C2                                       
TNE SMILES           "OpenEye OEToolkits" 1.5.0 CN1C2CCC1CC(=O)C2                                                
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
TNE "SYSTEMATIC NAME" ACDLabs              10.04 (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-one 
TNE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-one 
# 
