data_NBU
# 
_chem_comp.id                                    NBU 
_chem_comp.name                                  N-BUTANE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H10" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-10-10 
_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                         "BUT, SBU" 
_chem_comp.formula_weight                        58.122 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NBU 
_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        1QMS 
_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 
NBU C1  C1  C 0 1 N N N -0.868 1.265  -10.439 -0.137 0.000  1.920  C1  NBU 1  
NBU C2  C2  C 0 1 N N N 0.093  0.303  -9.730  0.535  0.000  0.546  C2  NBU 2  
NBU C3  C3  C 0 1 N N N -0.302 -0.029 -8.282  -0.535 0.000  -0.546 C3  NBU 3  
NBU C4  C4  C 0 1 N N N -0.275 1.205  -7.365  0.137  0.000  -1.920 C4  NBU 4  
NBU H11 H11 H 0 1 N N N -0.983 2.167  -9.837  -0.758 -0.890 2.020  H11 NBU 5  
NBU H12 H12 H 0 1 N N N -0.432 1.543  -11.398 0.625  0.000  2.698  H12 NBU 6  
NBU H13 H13 H 0 1 N N N -0.993 2.200  -9.844  -0.758 0.890  2.020  H13 NBU 7  
NBU H21 H21 H 0 1 N N N 1.085  0.754  -9.722  1.156  0.890  0.445  H21 NBU 8  
NBU H22 H22 H 0 1 N N N 0.142  -0.624 -10.302 1.156  -0.890 0.445  H22 NBU 9  
NBU H31 H31 H 0 1 N N N 0.418  -0.761 -7.911  -1.156 -0.890 -0.445 H31 NBU 10 
NBU H32 H32 H 0 1 N N N -1.294 -0.480 -8.253  -1.156 0.890  -0.445 H32 NBU 11 
NBU H41 H41 H 0 1 N N N 0.617  1.798  -7.565  -0.625 0.000  -2.698 H41 NBU 12 
NBU H42 H42 H 0 1 N N N -1.148 1.821  -7.560  0.758  0.890  -2.020 H42 NBU 13 
NBU H43 H43 H 0 1 N N N -0.910 2.023  -7.776  0.758  -0.890 -2.020 H43 NBU 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 
NBU C1 C2  SING N N 1  
NBU C1 H11 SING N N 2  
NBU C1 H12 SING N N 3  
NBU C1 H13 SING N N 4  
NBU C2 C3  SING N N 5  
NBU C2 H21 SING N N 6  
NBU C2 H22 SING N N 7  
NBU C3 C4  SING N N 8  
NBU C3 H31 SING N N 9  
NBU C3 H32 SING N N 10 
NBU C4 H41 SING N N 11 
NBU C4 H42 SING N N 12 
NBU C4 H43 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 
NBU SMILES           ACDLabs              10.04 CCCC                                
NBU InChI            InChI                1.02b InChI=1/C4H10/c1-3-4-2/h3-4H2,1-2H3 
NBU InChIKey         InChI                1.02b IJDNQMDRQITEOD-UHFFFAOYAE           
NBU SMILES_CANONICAL CACTVS               3.341 CCCC                                
NBU SMILES           CACTVS               3.341 CCCC                                
NBU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCC                                
NBU SMILES           "OpenEye OEToolkits" 1.5.0 CCCC                                
# 
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 
NBU "SYSTEMATIC NAME" ACDLabs              10.04 butane 
NBU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 butane 
# 
