data_TME
# 
_chem_comp.id                                    TME 
_chem_comp.name                                  PROPANE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-01-24 
_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                        44.096 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TME 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1HZ2 
_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 
TME C1  C1  C 0 1 N N N -1.954 1.268 11.157 1.249  -0.281 0.000  C1  TME 1  
TME C2  C2  C 0 1 N N N -2.098 2.544 11.999 0.000  0.602  0.000  C2  TME 2  
TME C3  C3  C 0 1 N N N -0.731 3.054 12.364 -1.249 -0.281 0.000  C3  TME 3  
TME H11 1H1 H 0 1 N N N -2.490 1.395 10.205 1.249  -0.910 0.890  H11 TME 4  
TME H12 2H1 H 0 1 N N N -2.380 0.416 11.707 1.249  -0.910 -0.890 H12 TME 5  
TME H13 3H1 H 0 1 N N N -0.889 1.079 10.956 2.139  0.348  0.000  H13 TME 6  
TME H21 1H2 H 0 1 N N N -2.665 2.320 12.915 0.000  1.232  0.890  H21 TME 7  
TME H22 2H2 H 0 1 N N N -2.634 3.310 11.418 0.000  1.232  -0.890 H22 TME 8  
TME H31 1H3 H 0 1 N N N -0.013 2.769 11.581 -1.249 -0.910 0.890  H31 TME 9  
TME H32 2H3 H 0 1 N N N -0.421 2.616 13.324 -2.139 0.348  0.000  H32 TME 10 
TME H33 3H3 H 0 1 N N N -0.760 4.150 12.453 -1.249 -0.910 -0.890 H33 TME 11 
# 
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 
TME C1 C2  SING N N 1  
TME C1 H11 SING N N 2  
TME C1 H12 SING N N 3  
TME C1 H13 SING N N 4  
TME C2 C3  SING N N 5  
TME C2 H21 SING N N 6  
TME C2 H22 SING N N 7  
TME C3 H31 SING N N 8  
TME C3 H32 SING N N 9  
TME C3 H33 SING N N 10 
# 
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 
TME SMILES           ACDLabs              10.04 CCC                            
TME InChI            InChI                1.02b InChI=1/C3H8/c1-3-2/h3H2,1-2H3 
TME InChIKey         InChI                1.02b ATUOYWHBWRKTHZ-UHFFFAOYAU      
TME SMILES_CANONICAL CACTVS               3.341 CCC                            
TME SMILES           CACTVS               3.341 CCC                            
TME SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCC                            
TME SMILES           "OpenEye OEToolkits" 1.5.0 CCC                            
# 
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 
TME "SYSTEMATIC NAME" ACDLabs              10.04 propane 
TME "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 propane 
# 
