data_TMO
# 
_chem_comp.id                                    TMO 
_chem_comp.name                                  "trimethylamine oxide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H9 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-10-16 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        75.110 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TMO 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3EV5 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
TMO CAA  CAA  C 0  1 N N N -81.412 -3.086 6.268 0.029  1.385  0.493  CAA  TMO 1  
TMO NAC  NAC  N 1  1 N N N -80.485 -3.290 5.147 -0.000 -0.000 0.003  NAC  TMO 2  
TMO CAD  CAD  C 0  1 N N N -79.272 -3.964 5.631 1.185  -0.717 0.493  CAD  TMO 3  
TMO CAB  CAB  C 0  1 N N N -81.132 -4.124 4.122 -1.214 -0.668 0.493  CAB  TMO 4  
TMO OAE  OAE  O -1 1 N N N -80.130 -1.997 4.569 0.000  0.000  -1.460 OAE  TMO 5  
TMO HAA  HAA  H 0  1 N N N -82.320 -2.582 5.906 0.929  1.880  0.129  HAA  TMO 6  
TMO HAAA HAAA H 0  0 N N N -81.682 -4.060 6.702 -0.851 1.917  0.129  HAAA TMO 7  
TMO HAAB HAAB H 0  0 N N N -80.928 -2.464 7.035 0.029  1.385  1.583  HAAB TMO 8  
TMO HAD  HAD  H 0  1 N N N -78.577 -4.117 4.792 1.185  -0.717 1.583  HAD  TMO 9  
TMO HADA HADA H 0  0 N N N -78.788 -3.342 6.398 1.164  -1.745 0.129  HADA TMO 10 
TMO HADB HADB H 0  0 N N N -79.542 -4.938 6.065 2.085  -0.222 0.129  HADB TMO 11 
TMO HAB  HAB  H 0  1 N N N -80.439 -4.277 3.282 -2.093 -0.136 0.129  HAB  TMO 12 
TMO HABA HABA H 0  0 N N N -81.401 -5.098 4.558 -1.235 -1.695 0.129  HABA TMO 13 
TMO HABB HABB H 0  0 N N N -82.041 -3.621 3.760 -1.214 -0.668 1.583  HABB TMO 14 
# 
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 
TMO CAA NAC  SING N N 1  
TMO CAA HAA  SING N N 2  
TMO CAA HAAA SING N N 3  
TMO CAA HAAB SING N N 4  
TMO NAC CAD  SING N N 5  
TMO NAC CAB  SING N N 6  
TMO NAC OAE  SING N N 7  
TMO CAD HAD  SING N N 8  
TMO CAD HADA SING N N 9  
TMO CAD HADB SING N N 10 
TMO CAB HAB  SING N N 11 
TMO CAB HABA SING N N 12 
TMO CAB HABB SING N N 13 
# 
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 
TMO SMILES           ACDLabs              12.01 "[O-][N+](C)(C)C"                   
TMO SMILES_CANONICAL CACTVS               3.370 "C[N+](C)(C)[O-]"                   
TMO SMILES           CACTVS               3.370 "C[N+](C)(C)[O-]"                   
TMO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[N+](C)(C)[O-]"                   
TMO SMILES           "OpenEye OEToolkits" 1.7.0 "C[N+](C)(C)[O-]"                   
TMO InChI            InChI                1.03  "InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3" 
TMO InChIKey         InChI                1.03  UYPYRKYUKCHHIB-UHFFFAOYSA-N         
# 
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 
TMO "SYSTEMATIC NAME" ACDLabs              12.01 "trimethylamine oxide"          
TMO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N,N-dimethylmethanamine oxide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
TMO "Create component"  2008-10-16 RCSB 
TMO "Modify descriptor" 2011-06-04 RCSB 
# 
