data_57H # _chem_comp.id 57H _chem_comp.name "prop-2-en-1-ylphosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H7 O3 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-07 _chem_comp.pdbx_modified_date 2015-12-04 _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 122.060 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 57H _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5D3Z _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 57H PAG P1 P 0 1 N N N 113.286 155.212 39.536 -0.700 -0.034 0.041 PAG 57H 1 57H OAD O1 O 0 1 N N N 112.568 155.083 40.883 -1.884 -0.895 -0.628 OAD 57H 2 57H OAB O2 O 0 1 N N N 112.882 154.370 38.335 -0.513 -0.460 1.446 OAB 57H 3 57H CAF C1 C 0 1 N N N 113.323 156.971 39.036 0.846 -0.303 -0.887 CAF 57H 4 57H O1 O3 O 0 1 N Y N 114.917 154.642 39.798 -1.085 1.529 0.001 O1 57H 5 57H H1 H1 H 0 1 N N N 111.883 154.428 40.816 -2.739 -0.800 -0.185 H1 57H 6 57H H2 H2 H 0 1 N N N 112.998 157.781 39.705 1.059 -1.371 -0.936 H2 57H 7 57H H3 H3 H 0 1 N N N 114.055 157.363 38.315 0.737 0.093 -1.897 H3 57H 8 57H H5 H5 H 0 1 N Y N 115.129 153.979 39.151 -1.222 1.878 -0.890 H5 57H 9 57H C1 C2 C 0 1 N N N ? ? ? 1.980 0.405 -0.190 C1 57H 10 57H C2 C3 C 0 1 N N N ? ? ? 3.053 -0.262 0.157 C2 57H 11 57H H4 H4 H 0 1 N N N ? ? ? 1.907 1.461 0.023 H4 57H 12 57H H6 H6 H 0 1 N N N ? ? ? 3.125 -1.318 -0.057 H6 57H 13 57H H7 H7 H 0 1 N N N ? ? ? 3.865 0.245 0.656 H7 57H 14 # 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 57H OAB PAG DOUB N N 1 57H CAF PAG SING N N 2 57H PAG OAD SING N N 3 57H PAG O1 SING N N 4 57H OAD H1 SING N N 5 57H CAF H2 SING N N 6 57H CAF H3 SING N N 7 57H O1 H5 SING N N 8 57H CAF C1 SING N N 9 57H C1 C2 DOUB N N 10 57H C1 H4 SING N N 11 57H C2 H6 SING N N 12 57H C2 H7 SING N N 13 # 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 57H SMILES ACDLabs 12.01 "P(O)(O)(=O)C\C=C" 57H InChI InChI 1.03 "InChI=1S/C3H7O3P/c1-2-3-7(4,5)6/h2H,1,3H2,(H2,4,5,6)" 57H InChIKey InChI 1.03 RZKYDQNMAUSEDZ-UHFFFAOYSA-N 57H SMILES_CANONICAL CACTVS 3.385 "O[P](O)(=O)CC=C" 57H SMILES CACTVS 3.385 "O[P](O)(=O)CC=C" 57H SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C=CCP(=O)(O)O" 57H SMILES "OpenEye OEToolkits" 1.9.2 "C=CCP(=O)(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 57H "SYSTEMATIC NAME" ACDLabs 12.01 "prop-2-en-1-ylphosphonic acid" 57H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "prop-2-enylphosphonic 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 57H "Create component" 2015-08-07 RCSB 57H "Initial release" 2015-12-09 RCSB #