data_BBU
# 
_chem_comp.id                                    BBU 
_chem_comp.name                                  1-BROMOBUTANE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H9 Br" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-11-01 
_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                        137.018 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BBU 
_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        1XVB 
_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 
BBU BR1 BR1 BR 0 0 N N N 103.047 71.809 76.323 -0.103 0.000  -1.495 BR1 BBU 1  
BBU C1  C1  C  0 1 N N N 103.227 73.709 76.587 0.821  0.000  0.239  C1  BBU 2  
BBU C2  C2  C  0 1 N N N 104.421 74.338 75.856 -0.211 0.000  1.368  C2  BBU 3  
BBU C3  C3  C  0 1 N N N 104.455 75.842 76.137 0.508  0.000  2.718  C3  BBU 4  
BBU C4  C4  C  0 1 N N N 104.333 76.598 74.807 -0.524 0.000  3.847  C4  BBU 5  
BBU H11 1H1 H  0 1 N N N 103.266 73.949 77.675 1.445  0.890  0.318  H11 BBU 6  
BBU H12 2H1 H  0 1 N N N 102.282 74.232 76.311 1.445  -0.890 0.318  H12 BBU 7  
BBU H21 1H2 H  0 1 N N N 104.413 74.113 74.764 -0.836 -0.890 1.289  H21 BBU 8  
BBU H22 2H2 H  0 1 N N N 105.384 73.839 76.114 -0.836 0.890  1.289  H22 BBU 9  
BBU H31 1H3 H  0 1 N N N 105.357 76.146 76.718 1.132  0.890  2.797  H31 BBU 10 
BBU H32 2H3 H  0 1 N N N 103.681 76.154 76.877 1.132  -0.890 2.797  H32 BBU 11 
BBU H41 1H4 H  0 1 N N N 103.431 76.294 74.226 -0.011 0.000  4.808  H41 BBU 12 
BBU H42 2H4 H  0 1 N N N 104.358 77.694 75.012 -1.149 0.890  3.768  H42 BBU 13 
BBU H43 3H4 H  0 1 N N N 105.107 76.286 74.068 -1.149 -0.890 3.768  H43 BBU 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 
BBU BR1 C1  SING N N 1  
BBU C1  C2  SING N N 2  
BBU C1  H11 SING N N 3  
BBU C1  H12 SING N N 4  
BBU C2  C3  SING N N 5  
BBU C2  H21 SING N N 6  
BBU C2  H22 SING N N 7  
BBU C3  C4  SING N N 8  
BBU C3  H31 SING N N 9  
BBU C3  H32 SING N N 10 
BBU C4  H41 SING N N 11 
BBU C4  H42 SING N N 12 
BBU 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 
BBU SMILES           ACDLabs              10.04 BrCCCC                               
BBU InChI            InChI                1.02b InChI=1/C4H9Br/c1-2-3-4-5/h2-4H2,1H3 
BBU InChIKey         InChI                1.02b MPPPKRYCTPRNTB-UHFFFAOYAX            
BBU SMILES_CANONICAL CACTVS               3.341 CCCCBr                               
BBU SMILES           CACTVS               3.341 CCCCBr                               
BBU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCBr                               
BBU SMILES           "OpenEye OEToolkits" 1.5.0 CCCCBr                               
# 
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 
BBU "SYSTEMATIC NAME" ACDLabs              10.04 1-bromobutane 
BBU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-bromobutane 
# 
