data_PPF # _chem_comp.id PPF _chem_comp.name "PHOSPHONOFORMIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C H3 O5 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-03-09 _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 126.005 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PPF _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 1EI6 _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 PPF C1 C1 C 0 1 N N N 13.360 -0.759 24.176 -0.132 0.012 1.196 C1 PPF 1 PPF O1 O1 O 0 1 N N N 11.601 -2.047 22.657 -1.395 0.055 -1.299 O1 PPF 2 PPF O2 O2 O 0 1 N N N 10.723 -0.501 24.376 0.973 1.177 -1.095 O2 PPF 3 PPF O3 O3 O 0 1 N N N 11.823 0.384 22.395 0.692 -1.328 -0.992 O3 PPF 4 PPF O4 O4 O 0 1 N N N 13.604 0.160 24.884 0.950 -0.060 1.985 O4 PPF 5 PPF O5 O5 O 0 1 N N N 14.218 -1.710 23.958 -1.231 0.119 1.687 O5 PPF 6 PPF P1 P1 P 0 1 N N N 11.794 -0.745 23.360 0.053 -0.050 -0.607 P1 PPF 7 PPF HO1 HO1 H 0 1 N N N 11.560 -1.898 21.720 -1.252 0.018 -2.255 HO1 PPF 8 PPF HO2 HO2 H 0 1 N N N 11.112 -0.449 25.241 0.522 1.989 -0.824 HO2 PPF 9 PPF HO4 HO4 H 0 1 N N N 14.483 0.068 25.232 0.851 -0.026 2.947 HO4 PPF 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 PPF C1 O4 SING N N 1 PPF C1 O5 DOUB N N 2 PPF C1 P1 SING N N 3 PPF O1 P1 SING N N 4 PPF O1 HO1 SING N N 5 PPF O2 P1 SING N N 6 PPF O2 HO2 SING N N 7 PPF O3 P1 DOUB N N 8 PPF O4 HO4 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 PPF SMILES ACDLabs 10.04 "O=C(O)P(=O)(O)O" PPF SMILES_CANONICAL CACTVS 3.341 "OC(=O)[P](O)(O)=O" PPF SMILES CACTVS 3.341 "OC(=O)[P](O)(O)=O" PPF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(=O)(O)P(=O)(O)O" PPF SMILES "OpenEye OEToolkits" 1.5.0 "C(=O)(O)P(=O)(O)O" PPF InChI InChI 1.03 "InChI=1S/CH3O5P/c2-1(3)7(4,5)6/h(H,2,3)(H2,4,5,6)" PPF InChIKey InChI 1.03 ZJAOAACCNHFJAH-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 PPF "SYSTEMATIC NAME" ACDLabs 10.04 "dihydroxyphosphanecarboxylic acid oxide" PPF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "phosphonomethanoic 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 PPF "Create component" 2000-03-09 RCSB PPF "Modify descriptor" 2011-06-04 RCSB #