data_BUA
# 
_chem_comp.id                                    BUA 
_chem_comp.name                                  "BUTANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H8 O2" 
_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                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        88.105 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BUA 
_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        1ZRM 
_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 
BUA C1  C1  C 0 1 N N N 19.289 12.559 13.183 -0.239 0.000  2.793  C1  BUA 1  
BUA C2  C2  C 0 1 N N N 20.311 13.520 12.576 0.426  0.000  1.416  C2  BUA 2  
BUA C3  C3  C 0 1 N N N 21.543 13.655 13.502 -0.649 0.000  0.328  C3  BUA 3  
BUA C4  C4  C 0 1 N N N 21.265 14.257 14.890 0.007  0.000  -1.028 C4  BUA 4  
BUA O1  O1  O 0 1 N N N 18.091 12.873 13.113 1.212  0.000  -1.115 O1  BUA 5  
BUA O2  O2  O 0 1 N N N 19.692 11.522 13.722 -0.746 0.000  -2.138 O2  BUA 6  
BUA H11 1H1 H 0 1 N N N 18.401 12.461 12.515 -0.860 -0.890 2.896  H11 BUA 7  
BUA H12 2H1 H 0 1 N N N 19.741 11.567 13.419 0.526  0.000  3.567  H12 BUA 8  
BUA H13 3H1 H 0 1 N N N 18.999 12.859 14.217 -0.860 0.890  2.896  H13 BUA 9  
BUA H21 1H2 H 0 1 N N N 20.600 13.219 11.542 1.047  0.890  1.312  H21 BUA 10 
BUA H22 2H2 H 0 1 N N N 19.858 14.511 12.339 1.047  -0.890 1.312  H22 BUA 11 
BUA H31 1H3 H 0 1 N N N 22.050 12.667 13.608 -1.270 -0.890 0.431  H31 BUA 12 
BUA H32 2H3 H 0 1 N N N 22.345 14.234 12.988 -1.270 0.890  0.431  H32 BUA 13 
BUA HO2 HO2 H 0 1 N N N 19.520 11.893 14.579 -0.325 0.000  -3.008 HO2 BUA 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 
BUA C1 C2  SING N N 1  
BUA C1 H11 SING N N 2  
BUA C1 H12 SING N N 3  
BUA C1 H13 SING N N 4  
BUA C2 C3  SING N N 5  
BUA C2 H21 SING N N 6  
BUA C2 H22 SING N N 7  
BUA C3 C4  SING N N 8  
BUA C3 H31 SING N N 9  
BUA C3 H32 SING N N 10 
BUA C4 O1  DOUB N N 11 
BUA C4 O2  SING N N 12 
BUA O2 HO2 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 
BUA SMILES           ACDLabs              10.04 O=C(O)CCC                                            
BUA InChI            InChI                1.02b InChI=1/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/f/h5H 
BUA InChIKey         InChI                1.02b FERIUCNNQQJTOY-JSWHHWTPCW                            
BUA SMILES_CANONICAL CACTVS               3.341 CCCC(O)=O                                            
BUA SMILES           CACTVS               3.341 CCCC(O)=O                                            
BUA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCC(=O)O                                            
BUA SMILES           "OpenEye OEToolkits" 1.5.0 CCCC(=O)O                                            
# 
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 
BUA "SYSTEMATIC NAME" ACDLabs              10.04 "butanoic acid" 
BUA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "butanoic acid" 
# 
