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 2023-11-03 _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 Y N Y -54.640 64.264 -0.930 -0.027 0.000 -0.481 C1 PPI 1 PPI C2 C2 C 0 1 N N N 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 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 Y N Y -55.220 65.300 -1.317 -1.231 0.000 -0.382 O1 PPI 4 PPI O2 O2 O 0 1 N Y N Y N Y -53.397 64.140 -0.929 0.545 0.000 -1.695 O2 PPI 5 PPI H21 1H2 H 0 1 N N N 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 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 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 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 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 Y N Y N Y -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 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" PPI InChI InChI 1.03 "InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)" PPI InChIKey InChI 1.03 XBDQKXXYIPTUBI-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 PPI "SYSTEMATIC NAME" ACDLabs 10.04 "propanoic acid" PPI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "propanoic 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 PPI "Create component" 1999-07-08 RCSB PPI "Modify descriptor" 2011-06-04 RCSB PPI "Modify backbone" 2023-11-03 PDBE #