data_1BO
# 
_chem_comp.id                                    1BO 
_chem_comp.name                                  1-BUTANOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H10 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         BUTAN-1-OL 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-11-07 
_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                        74.122 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1BO 
_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        1G4H 
_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 
1BO C1  C1  C 0 1 N N N 9.149  27.115 27.350 -0.317 0.000  2.550  C1  1BO 1  
1BO C2  C2  C 0 1 N N N 8.963  25.902 26.423 0.542  0.000  1.285  C2  1BO 2  
1BO C3  C3  C 0 1 N N N 7.468  25.526 26.368 -0.363 0.000  0.052  C3  1BO 3  
1BO C4  C4  C 0 1 N N N 7.307  24.163 25.673 0.496  0.000  -1.212 C4  1BO 4  
1BO OH  OH  O 0 1 N N N 7.061  24.357 24.274 -0.349 0.000  -2.364 OH  1BO 5  
1BO H11 1H1 H 0 1 N N N 10.229 27.386 27.389 0.327  0.000  3.428  H11 1BO 6  
1BO H12 2H1 H 0 1 N N N 8.507  27.976 27.051 -0.947 0.890  2.562  H12 1BO 7  
1BO H13 3H1 H 0 1 N N N 8.719  26.941 28.364 -0.947 -0.890 2.562  H13 1BO 8  
1BO H21 1H2 H 0 1 N N N 9.392  26.075 25.408 1.171  0.890  1.273  H21 1BO 9  
1BO H22 2H2 H 0 1 N N N 9.604  25.040 26.721 1.171  -0.890 1.273  H22 1BO 10 
1BO H31 1H3 H 0 1 N N N 6.991  25.543 27.376 -0.992 -0.890 0.064  H31 1BO 11 
1BO H32 2H3 H 0 1 N N N 6.851  26.320 25.886 -0.992 0.890  0.064  H32 1BO 12 
1BO H41 1H4 H 0 1 N N N 8.179  23.493 25.856 1.126  0.890  -1.224 H41 1BO 13 
1BO H42 2H4 H 0 1 N N N 6.519  23.537 26.154 1.126  -0.890 -1.224 H42 1BO 14 
1BO HO  HO  H 0 1 N N N 6.961  23.515 23.844 0.231  0.000  -3.137 HO  1BO 15 
# 
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 
1BO C1 C2  SING N N 1  
1BO C1 H11 SING N N 2  
1BO C1 H12 SING N N 3  
1BO C1 H13 SING N N 4  
1BO C2 C3  SING N N 5  
1BO C2 H21 SING N N 6  
1BO C2 H22 SING N N 7  
1BO C3 C4  SING N N 8  
1BO C3 H31 SING N N 9  
1BO C3 H32 SING N N 10 
1BO C4 OH  SING N N 11 
1BO C4 H41 SING N N 12 
1BO C4 H42 SING N N 13 
1BO OH HO  SING N N 14 
# 
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 
1BO SMILES           ACDLabs              10.04 OCCCC                                   
1BO InChI            InChI                1.02b InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3 
1BO InChIKey         InChI                1.02b LRHPLDYGYMQRHN-UHFFFAOYAS               
1BO SMILES_CANONICAL CACTVS               3.341 CCCCO                                   
1BO SMILES           CACTVS               3.341 CCCCO                                   
1BO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCO                                   
1BO SMILES           "OpenEye OEToolkits" 1.5.0 CCCCO                                   
# 
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 
1BO "SYSTEMATIC NAME" ACDLabs              10.04 butan-1-ol 
1BO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 butan-1-ol 
# 
