data_PPI
# 
_chem_comp.id                                    PPI 
_chem_comp.name                                  "PROPANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 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                    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                        74.079 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PPI 
_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        1LIE 
_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 
PPI C1  C1  C 0 1 N N N -54.640 64.264 -0.930 -0.027 0.000  -0.481 C1  PPI 1  
PPI C2  C2  C 0 1 N N N -55.483 63.114 -0.429 0.830  0.000  0.756  C2  PPI 2  
PPI C3  C3  C 0 1 N N N -55.430 62.966 1.087  -0.064 0.000  1.997  C3  PPI 3  
PPI O1  O1  O 0 1 N N N -55.220 65.300 -1.317 -1.231 0.000  -0.382 O1  PPI 4  
PPI O2  O2  O 0 1 N Y N -53.397 64.140 -0.929 0.545  0.000  -1.695 O2  PPI 5  
PPI H21 1H2 H 0 1 N N N -56.535 63.203 -0.786 1.460  0.890  0.762  H21 PPI 6  
PPI H22 2H2 H 0 1 N N N -55.201 62.160 -0.934 1.460  -0.890 0.762  H22 PPI 7  
PPI H31 1H3 H 0 1 N N N -56.051 62.117 1.456  0.556  0.000  2.893  H31 PPI 8  
PPI H32 2H3 H 0 1 N N N -54.377 62.876 1.444  -0.693 0.890  1.991  H32 PPI 9  
PPI H33 3H3 H 0 1 N N N -55.711 63.919 1.592  -0.693 -0.890 1.991  H33 PPI 10 
PPI HO2 HO2 H 0 1 N N N -52.867 64.862 -1.243 -0.005 0.000  -2.490 HO2 PPI 11 
# 
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 
PPI C1 C2  SING N N 1  
PPI C1 O1  DOUB N N 2  
PPI C1 O2  SING N N 3  
PPI C2 C3  SING N N 4  
PPI C2 H21 SING N N 5  
PPI C2 H22 SING N N 6  
PPI C3 H31 SING N N 7  
PPI C3 H32 SING N N 8  
PPI C3 H33 SING N N 9  
PPI O2 HO2 SING N N 10 
# 
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 
PPI SMILES           ACDLabs              10.04 O=C(O)CC                                         
PPI InChI            InChI                1.02b InChI=1/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)/f/h4H 
PPI InChIKey         InChI                1.02b XBDQKXXYIPTUBI-JLSKMEETCG                        
PPI SMILES_CANONICAL CACTVS               3.341 CCC(O)=O                                         
PPI SMILES           CACTVS               3.341 CCC(O)=O                                         
PPI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCC(=O)O                                         
PPI SMILES           "OpenEye OEToolkits" 1.5.0 CCC(=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 
PPI "SYSTEMATIC NAME" ACDLabs              10.04 "propanoic acid" 
PPI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "propanoic acid" 
# 
