data_KFG # _chem_comp.id KFG _chem_comp.name "dimethyl hydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C2 H7 O4 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-30 _chem_comp.pdbx_modified_date 2019-07-19 _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 126.048 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KFG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6N8E _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 KFG C01 C1 C 0 1 N N N -34.818 -11.576 68.511 2.639 0.296 0.139 C01 KFG 1 KFG C07 C2 C 0 1 N N N -38.044 -15.072 69.237 -2.639 0.296 0.139 C07 KFG 2 KFG O02 O1 O 0 1 N N N -35.903 -12.359 68.285 1.315 0.596 0.583 O02 KFG 3 KFG O04 O2 O 0 1 N N N -34.834 -14.562 67.630 0.000 0.177 -1.531 O04 KFG 4 KFG O05 O3 O 0 1 N N N -35.642 -14.068 70.116 -0.000 -1.651 0.210 O05 KFG 5 KFG O06 O4 O 0 1 N N N -37.294 -14.513 68.243 -1.315 0.596 0.583 O06 KFG 6 KFG P03 P1 P 0 1 N N N -35.759 -13.982 68.640 -0.000 -0.065 -0.071 P03 KFG 7 KFG H012 H1 H 0 0 N N N -35.051 -10.537 68.235 2.830 -0.771 0.260 H012 KFG 8 KFG H013 H2 H 0 0 N N N -34.549 -11.621 69.577 2.740 0.566 -0.912 H013 KFG 9 KFG H011 H3 H 0 0 N N N -33.974 -11.936 67.904 3.358 0.862 0.731 H011 KFG 10 KFG H073 H4 H 0 0 N N N -39.022 -15.373 68.834 -2.740 0.566 -0.912 H073 KFG 11 KFG H071 H5 H 0 0 N N N -37.524 -15.956 69.635 -2.830 -0.771 0.260 H071 KFG 12 KFG H072 H6 H 0 0 N N N -38.190 -14.338 70.043 -3.358 0.862 0.731 H072 KFG 13 KFG H1 H7 H 0 1 N N N -34.865 -14.564 70.344 -0.000 -1.884 1.149 H1 KFG 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 KFG O04 P03 DOUB N N 1 KFG O06 P03 SING N N 2 KFG O06 C07 SING N N 3 KFG O02 C01 SING N N 4 KFG O02 P03 SING N N 5 KFG P03 O05 SING N N 6 KFG C01 H012 SING N N 7 KFG C01 H013 SING N N 8 KFG C01 H011 SING N N 9 KFG C07 H073 SING N N 10 KFG C07 H071 SING N N 11 KFG C07 H072 SING N N 12 KFG O05 H1 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 KFG SMILES ACDLabs 12.01 "COP(=O)(O)OC" KFG InChI InChI 1.03 "InChI=1S/C2H7O4P/c1-5-7(3,4)6-2/h1-2H3,(H,3,4)" KFG InChIKey InChI 1.03 KKUKTXOBAWVSHC-UHFFFAOYSA-N KFG SMILES_CANONICAL CACTVS 3.385 "CO[P](O)(=O)OC" KFG SMILES CACTVS 3.385 "CO[P](O)(=O)OC" KFG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COP(=O)(O)OC" KFG SMILES "OpenEye OEToolkits" 2.0.6 "COP(=O)(O)OC" # # 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 KFG "SYSTEMATIC NAME" ACDLabs 12.01 "dimethyl hydrogen phosphate" KFG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "dimethyl 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 KFG "Create component" 2018-11-30 RCSB KFG "Initial release" 2019-07-24 RCSB ##