data_PBO
# 
_chem_comp.id                                    PBO 
_chem_comp.name                                  1-PYRIDIN-3-YLBUTAN-1-ONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H11 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-07-15 
_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                        149.190 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PBO 
_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        1PYJ 
_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 
PBO C10   C10  C 0 1 N N N -6.382 -2.055 -5.205 -0.911 0.000  4.259  C10   PBO 1  
PBO C11   C11  C 0 1 N N N -4.962 -1.870 -4.694 0.169  0.000  3.176  C11   PBO 2  
PBO C12   C12  C 0 1 N N N -4.911 -1.914 -3.166 -0.491 0.000  1.796  C12   PBO 3  
PBO C13   C13  C 0 1 N N N -3.525 -2.245 -2.625 0.572  0.000  0.729  C13   PBO 4  
PBO C14   C14  C 0 1 Y N N -3.327 -2.310 -1.139 0.189  0.000  -0.691 C14   PBO 5  
PBO C15   C15  C 0 1 Y N N -2.057 -2.638 -0.641 1.170  -0.000 -1.694 C15   PBO 6  
PBO C16   C16  C 0 1 Y N N -1.867 -2.701 0.733  0.756  0.000  -3.014 C16   PBO 7  
PBO C17   C17  C 0 1 Y N N -2.955 -2.433 1.568  -0.597 0.001  -3.300 C17   PBO 8  
PBO "N1'" N1*  N 0 1 Y N N -4.177 -2.117 1.119  -1.498 0.001  -2.336 "N1'" PBO 9  
PBO C18   C18  C 0 1 Y N N -4.344 -2.061 -0.207 -1.157 -0.004 -1.065 C18   PBO 10 
PBO O13   O13  O 0 1 N N N -2.586 -2.454 -3.377 1.744  -0.000 1.042  O13   PBO 11 
PBO H103  3H10 H 0 0 N N N -6.359 -2.836 -5.979 -0.440 0.000  5.242  H103  PBO 12 
PBO H101  1H10 H 0 0 N N N -6.761 -1.126 -5.644 -1.531 0.891  4.154  H101  PBO 13 
PBO H102  2H10 H 0 0 N N N -7.048 -2.371 -4.395 -1.532 -0.888 4.153  H102  PBO 14 
PBO H111  1H11 H 0 0 N N N -4.323 -2.669 -5.086 0.790  0.889  3.282  H111  PBO 15 
PBO H112  2H11 H 0 0 N N N -4.575 -0.900 -5.026 0.789  -0.890 3.282  H112  PBO 16 
PBO H121  1H12 H 0 0 N N N -5.199 -0.943 -2.738 -1.112 -0.889 1.690  H121  PBO 17 
PBO H122  2H12 H 0 0 N N N -5.600 -2.679 -2.775 -1.111 0.891  1.691  H122  PBO 18 
PBO H15   H15  H 0 1 N N N -1.255 -2.835 -1.346 2.220  -0.000 -1.443 H15   PBO 19 
PBO H16   H16  H 0 1 N N N -0.899 -2.951 1.157  1.483  0.000  -3.813 H16   PBO 20 
PBO H17   H17  H 0 1 N N N -2.841 -2.474 2.651  -0.921 0.001  -4.330 H17   PBO 21 
PBO H18   H18  H 0 1 N N N -5.348 -1.803 -0.536 -1.924 -0.004 -0.305 H18   PBO 22 
# 
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 
PBO C10   C11   SING N N 1  
PBO C10   H103  SING N N 2  
PBO C10   H101  SING N N 3  
PBO C10   H102  SING N N 4  
PBO C11   C12   SING N N 5  
PBO C11   H111  SING N N 6  
PBO C11   H112  SING N N 7  
PBO C12   C13   SING N N 8  
PBO C12   H121  SING N N 9  
PBO C12   H122  SING N N 10 
PBO C13   C14   SING N N 11 
PBO C13   O13   DOUB N N 12 
PBO C14   C15   DOUB Y N 13 
PBO C14   C18   SING Y N 14 
PBO C15   C16   SING Y N 15 
PBO C15   H15   SING N N 16 
PBO C16   C17   DOUB Y N 17 
PBO C16   H16   SING N N 18 
PBO C17   "N1'" SING Y N 19 
PBO C17   H17   SING N N 20 
PBO "N1'" C18   DOUB Y N 21 
PBO C18   H18   SING N N 22 
# 
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 
PBO SMILES           ACDLabs              10.04 "O=C(c1cccnc1)CCC"                                              
PBO SMILES_CANONICAL CACTVS               3.341 "CCCC(=O)c1cccnc1"                                              
PBO SMILES           CACTVS               3.341 "CCCC(=O)c1cccnc1"                                              
PBO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCC(=O)c1cccnc1"                                              
PBO SMILES           "OpenEye OEToolkits" 1.5.0 "CCCC(=O)c1cccnc1"                                              
PBO InChI            InChI                1.03  "InChI=1S/C9H11NO/c1-2-4-9(11)8-5-3-6-10-7-8/h3,5-7H,2,4H2,1H3" 
PBO InChIKey         InChI                1.03  JORUAYHMUWRFNM-UHFFFAOYSA-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 
PBO "SYSTEMATIC NAME" ACDLabs              10.04 1-pyridin-3-ylbutan-1-one 
PBO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-pyridin-3-ylbutan-1-one 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
PBO "Create component"  2003-07-15 RCSB 
PBO "Modify descriptor" 2011-06-04 RCSB 
# 
