data_PON # _chem_comp.id PON _chem_comp.name "IMIDO DIPHOSPHATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "H3 N O6 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2000-08-04 _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 174.974 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PON _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 1FFW _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 PON P1 P1 P 0 1 N N N -3.045 3.442 30.044 1.269 0.008 -0.063 P1 PON 1 PON O1 O1 O 0 1 N N N -2.405 2.086 29.942 1.421 1.445 0.485 O1 PON 2 PON O2 O2 O 0 1 N N N -4.492 3.551 30.403 2.599 -0.402 -0.872 O2 PON 3 PON O3 O3 O 0 1 N N N -2.715 4.290 28.741 -0.001 -0.057 -1.050 O3 PON 4 PON O4 O4 O -1 1 N N N -2.302 4.218 31.215 1.058 -0.972 1.113 O4 PON 5 PON P2 P2 P 0 1 N N S -2.134 5.403 27.829 -1.315 -0.034 -0.121 P2 PON 6 PON O5 O5 O 0 1 N N N -2.510 5.214 26.415 -1.335 1.322 0.747 O5 PON 7 PON O6 O6 O -1 1 N N N -0.601 5.364 27.834 -1.295 -1.304 0.869 O6 PON 8 PON N7 N7 N 0 1 N N N -2.516 6.767 28.290 -2.584 -0.095 -1.015 N7 PON 9 PON HO2 HO2 H 0 1 N N N -4.896 4.408 30.467 3.334 -0.350 -0.246 HO2 PON 10 PON HO5 HO5 H 0 1 N N N -2.154 5.895 25.856 -1.347 2.056 0.118 HO5 PON 11 PON H7 H7 H 0 1 N N N -1.837 7.460 27.974 -3.465 -0.090 -0.609 H7 PON 12 # 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 PON P1 O1 DOUB N N 1 PON P1 O2 SING N N 2 PON P1 O3 SING N N 3 PON P1 O4 SING N N 4 PON O2 HO2 SING N N 5 PON O3 P2 SING N N 6 PON P2 O5 SING N N 7 PON P2 O6 SING N N 8 PON P2 N7 DOUB N N 9 PON O5 HO5 SING N N 10 PON N7 H7 SING N N 11 # 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 PON SMILES_CANONICAL CACTVS 3.341 "O[P@@]([O-])(=N)O[P](O)([O-])=O" PON SMILES CACTVS 3.341 "O[P]([O-])(=N)O[P](O)([O-])=O" PON SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "N=[P@@](O)([O-])O[P@](=O)(O)[O-]" PON SMILES "OpenEye OEToolkits" 1.5.0 "N=P(O)([O-])OP(=O)(O)[O-]" PON InChI InChI 1.03 "InChI=1S/H4NO6P2/c1-8(2,3)7-9(4,5)6/h(H4-,1,2,3,4,5,6)/q-1/p-1" PON InChIKey InChI 1.03 VYBCVOULKDXKCH-UHFFFAOYSA-M # 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 PON "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(hydroxy-oxido-phosphinimyl) hydrogen phosphate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PON "Create component" 2000-08-04 RCSB PON "Modify descriptor" 2011-06-04 RCSB #