data_BUT
# 
_chem_comp.id                                    BUT 
_chem_comp.name                                  "BUTYL GROUP" 
_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                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      NBU 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        58.122 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BUT 
_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        2BOS 
_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 
BUT C1  C1  C 0 1 N N N 62.442 12.567 28.246 1.920  -0.137 0.000  C1  BUT 1  
BUT C2  C2  C 0 1 N N N 62.849 13.994 27.798 0.546  0.536  0.000  C2  BUT 2  
BUT C3  C3  C 0 1 N N N 62.421 14.365 26.374 -0.546 -0.536 0.000  C3  BUT 3  
BUT C4  C4  C 0 1 N N N 62.287 15.895 26.171 -1.920 0.137  0.000  C4  BUT 4  
BUT H11 1H1 H 0 1 N N N 62.820 11.811 27.519 2.021  -0.759 0.890  H11 BUT 5  
BUT H12 2H1 H 0 1 N N N 61.344 12.421 28.122 2.021  -0.759 -0.890 H12 BUT 6  
BUT H13 3H1 H 0 1 N N N 62.753 12.297 29.282 2.699  0.626  0.000  H13 BUT 7  
BUT H21 1H2 H 0 1 N N N 62.470 14.750 28.524 0.446  1.157  0.890  H21 BUT 8  
BUT H22 2H2 H 0 1 N N N 63.947 14.139 27.922 0.446  1.157  -0.890 H22 BUT 9  
BUT H31 1H3 H 0 1 N N N 63.111 13.920 25.619 -0.446 -1.157 -0.890 H31 BUT 10 
BUT H32 2H3 H 0 1 N N N 61.479 13.839 26.089 -0.446 -1.157 0.890  H32 BUT 11 
BUT H41 1H4 H 0 1 N N N 61.975 16.164 25.135 -2.021 0.759  0.890  H41 BUT 12 
BUT H42 2H4 H 0 1 N N N 61.596 16.340 26.925 -2.021 0.759  -0.890 H42 BUT 13 
BUT H43 3H4 H 0 1 N N N 63.228 16.420 26.455 -2.699 -0.626 0.000  H43 BUT 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 
BUT C1 C2  SING N N 1  
BUT C1 H11 SING N N 2  
BUT C1 H12 SING N N 3  
BUT C1 H13 SING N N 4  
BUT C2 C3  SING N N 5  
BUT C2 H21 SING N N 6  
BUT C2 H22 SING N N 7  
BUT C3 C4  SING N N 8  
BUT C3 H31 SING N N 9  
BUT C3 H32 SING N N 10 
BUT C4 H41 SING N N 11 
BUT C4 H42 SING N N 12 
BUT 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 
BUT SMILES           ACDLabs              10.04 CCCC                                
BUT InChI            InChI                1.02b InChI=1/C4H10/c1-3-4-2/h3-4H2,1-2H3 
BUT InChIKey         InChI                1.02b IJDNQMDRQITEOD-UHFFFAOYAE           
BUT SMILES_CANONICAL CACTVS               3.341 CCCC                                
BUT SMILES           CACTVS               3.341 CCCC                                
BUT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCC                                
BUT 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 
BUT "SYSTEMATIC NAME" ACDLabs              10.04 butane 
BUT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 butane 
# 
