data_BEO
# 
_chem_comp.id                                    BEO 
_chem_comp.name                                  "BUTENOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H6 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                    2011-06-04 
_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                        86.089 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BEO 
_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        1LFO 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
BEO C1  C1  C 0 1 N N N 33.238 37.042 26.196 0.015  0.000  -0.996 C1  BEO 1  
BEO O1  O1  O 0 1 N N N 33.475 36.268 27.119 1.215  0.000  -1.188 O1  BEO 2  
BEO O2  O2  O 0 1 N N N 32.251 37.762 26.239 -0.835 0.000  -2.042 O2  BEO 3  
BEO C2  C2  C 0 1 N N N 34.165 37.100 24.986 -0.508 0.000  0.376  C2  BEO 4  
BEO C3  C3  C 0 1 N N N 35.215 36.005 24.993 0.331  0.000  1.409  C3  BEO 5  
BEO C4  C4  C 0 1 N N N 35.575 35.605 23.574 -0.205 0.000  2.817  C4  BEO 6  
BEO HO2 HO2 H 0 1 N N N 32.067 38.360 25.524 -0.490 0.000  -2.945 HO2 BEO 7  
BEO H2  H2  H 0 1 N N N 34.084 37.856 24.187 -1.574 0.000  0.547  H2  BEO 8  
BEO H3  H3  H 0 1 N N N 35.654 35.561 25.902 1.397  0.000  1.238  H3  BEO 9  
BEO H41 1H4 H 0 1 N N N 36.346 34.800 23.579 0.625  0.000  3.523  H41 BEO 10 
BEO H42 2H4 H 0 1 N N N 34.674 35.312 22.984 -0.815 0.890  2.973  H42 BEO 11 
BEO H43 3H4 H 0 1 N N N 35.894 36.482 22.964 -0.815 -0.890 2.973  H43 BEO 12 
# 
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 
BEO C1 O1  DOUB N N 1  
BEO C1 O2  SING N N 2  
BEO C1 C2  SING N N 3  
BEO O2 HO2 SING N N 4  
BEO C2 C3  DOUB N E 5  
BEO C2 H2  SING N N 6  
BEO C3 C4  SING N N 7  
BEO C3 H3  SING N N 8  
BEO C4 H41 SING N N 9  
BEO C4 H42 SING N N 10 
BEO C4 H43 SING N N 11 
# 
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 
BEO SMILES           ACDLabs              10.04 "O=C(O)/C=C/C"                                         
BEO SMILES_CANONICAL CACTVS               3.341 "C/C=C/C(O)=O"                                         
BEO SMILES           CACTVS               3.341 "CC=CC(O)=O"                                           
BEO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC=CC(=O)O"                                           
BEO SMILES           "OpenEye OEToolkits" 1.5.0 "CC=CC(=O)O"                                           
BEO InChI            InChI                1.03  "InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+" 
BEO InChIKey         InChI                1.03  LDHQCZJRKDOVOX-NSCUHMNNSA-N                            
# 
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 
BEO "SYSTEMATIC NAME" ACDLabs              10.04 "(2E)-but-2-enoic acid" 
BEO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "but-2-enoic acid"      
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
BEO "Create component"  1999-07-08 PDBJ 
BEO "Modify descriptor" 2011-06-04 RCSB 
# 
