data_PNL
# 
_chem_comp.id                                    PNL 
_chem_comp.name                                  PROPANAL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H6 O" 
_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                   OBS 
_chem_comp.pdbx_replaced_by                      CBG 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        58.079 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PNL 
_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        1IHS 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
PNL C1  C1  C 0 1 N N N 15.084 17.781 15.214 -0.157 -0.414 -0.668 C1  PNL 1  
PNL O1  O1  O 0 1 N N N 14.531 16.788 15.691 -0.088 0.289  -1.647 O1  PNL 2  
PNL C2  C2  C 0 1 N N N 16.053 18.623 16.043 0.621  -0.059 0.571  C2  PNL 3  
PNL C3  C3  C 0 1 N N N 16.012 18.306 17.533 -0.345 0.149  1.739  C3  PNL 4  
PNL H1  H1  H 0 1 N N N 14.751 17.901 14.169 -0.777 -1.299 -0.681 H1  PNL 5  
PNL H21 1H2 H 0 1 N N N 17.091 18.532 15.648 1.183  0.857  0.397  H21 PNL 6  
PNL H22 2H2 H 0 1 N N N 15.882 19.710 15.866 1.311  -0.868 0.811  H22 PNL 7  
PNL H31 1H3 H 0 1 N N N 16.719 18.920 18.137 0.218  0.406  2.636  H31 PNL 8  
PNL H32 2H3 H 0 1 N N N 14.973 18.396 17.927 -1.035 0.958  1.499  H32 PNL 9  
PNL H33 3H3 H 0 1 N N N 16.183 17.218 17.710 -0.907 -0.768 1.913  H33 PNL 10 
# 
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 
PNL C1 O1  DOUB N N 1 
PNL C1 C2  SING N N 2 
PNL C1 H1  SING N N 3 
PNL C2 C3  SING N N 4 
PNL C2 H21 SING N N 5 
PNL C2 H22 SING N N 6 
PNL C3 H31 SING N N 7 
PNL C3 H32 SING N N 8 
PNL C3 H33 SING N N 9 
# 
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 
PNL SMILES           ACDLabs              10.04 O=CCC                              
PNL InChI            InChI                1.02b InChI=1/C3H6O/c1-2-3-4/h3H,2H2,1H3 
PNL InChIKey         InChI                1.02b NBBJYMSMWIIQGU-UHFFFAOYAZ          
PNL SMILES_CANONICAL CACTVS               3.341 CCC=O                              
PNL SMILES           CACTVS               3.341 CCC=O                              
PNL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCC=O                              
PNL SMILES           "OpenEye OEToolkits" 1.5.0 CCC=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 
PNL "SYSTEMATIC NAME" ACDLabs              10.04 propanal 
PNL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 propanal 
# 
