data_KPR # _chem_comp.id KPR _chem_comp.name "[(~{E},4~{S})-4-azanyl-3-oxidanylidene-pent-1-enyl] dihydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H10 N O5 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-08-11 _chem_comp.pdbx_modified_date 2017-01-13 _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 195.110 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KPR _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 5LNT _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 KPR O3P O1 O 0 1 N N N 9.450 -29.156 -9.440 2.842 -1.377 -0.717 O3P KPR 1 KPR P P1 P 0 1 N N N 8.956 -29.928 -10.629 2.625 0.025 0.045 P KPR 2 KPR O1P O2 O 0 1 N N N 7.773 -29.297 -11.317 2.621 -0.204 1.507 O1P KPR 3 KPR O2P O3 O 0 1 N N N 8.840 -31.423 -10.421 3.820 1.034 -0.338 O2P KPR 4 KPR O5 O4 O 0 1 N N N 10.137 -29.695 -11.699 1.218 0.667 -0.402 O5 KPR 5 KPR C5 C1 C 0 1 N N N 11.123 -30.701 -12.040 0.103 -0.006 -0.060 C5 KPR 6 KPR C4 C2 C 0 1 N N N 12.391 -30.317 -12.170 -1.110 0.477 -0.404 C4 KPR 7 KPR C3 C3 C 0 1 N N N 13.373 -31.352 -12.510 -2.274 -0.226 -0.046 C3 KPR 8 KPR O3 O5 O 0 1 N N N 12.967 -32.356 -13.061 -2.189 -1.268 0.572 O3 KPR 9 KPR C2 C4 C 0 1 N N S 14.832 -31.199 -12.193 -3.628 0.314 -0.430 C2 KPR 10 KPR N2 N1 N 0 1 N N N 15.478 -32.477 -12.401 -4.638 -0.742 -0.274 N2 KPR 11 KPR C1 C5 C 0 1 N N N 15.494 -30.182 -13.118 -3.981 1.495 0.475 C1 KPR 12 KPR H1 H1 H 0 1 N N N 8.916 -28.379 -9.322 2.855 -1.302 -1.681 H1 KPR 13 KPR H2 H2 H 0 1 N N N 8.011 -31.728 -10.771 4.700 0.711 -0.097 H2 KPR 14 KPR H3 H3 H 0 1 N N N 10.837 -31.732 -12.184 0.179 -0.933 0.490 H3 KPR 15 KPR H4 H4 H 0 1 N N N 12.684 -29.287 -12.031 -1.186 1.404 -0.953 H4 KPR 16 KPR H5 H5 H 0 1 N N N 14.952 -30.874 -11.149 -3.606 0.645 -1.468 H5 KPR 17 KPR H6 H6 H 0 1 N N N 15.061 -33.163 -11.805 -4.463 -1.506 -0.909 H6 KPR 18 KPR H7 H7 H 0 1 N N N 15.368 -32.754 -13.355 -4.677 -1.066 0.680 H7 KPR 19 KPR H9 H9 H 0 1 N N N 16.560 -30.092 -12.862 -3.232 2.279 0.359 H9 KPR 20 KPR H10 H10 H 0 1 N N N 15.395 -30.516 -14.161 -4.960 1.886 0.197 H10 KPR 21 KPR H11 H11 H 0 1 N N N 15.004 -29.204 -12.998 -4.003 1.164 1.513 H11 KPR 22 # 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 KPR C1 C2 SING N N 1 KPR O3 C3 DOUB N N 2 KPR C3 C2 SING N N 3 KPR C3 C4 SING N N 4 KPR N2 C2 SING N N 5 KPR C4 C5 DOUB N E 6 KPR C5 O5 SING N N 7 KPR O5 P SING N N 8 KPR O1P P DOUB N N 9 KPR P O2P SING N N 10 KPR P O3P SING N N 11 KPR O3P H1 SING N N 12 KPR O2P H2 SING N N 13 KPR C5 H3 SING N N 14 KPR C4 H4 SING N N 15 KPR C2 H5 SING N N 16 KPR N2 H6 SING N N 17 KPR N2 H7 SING N N 18 KPR C1 H9 SING N N 19 KPR C1 H10 SING N N 20 KPR C1 H11 SING N N 21 # 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 KPR InChI InChI 1.03 "InChI=1S/C5H10NO5P/c1-4(6)5(7)2-3-11-12(8,9)10/h2-4H,6H2,1H3,(H2,8,9,10)/b3-2+/t4-/m0/s1" KPR InChIKey InChI 1.03 RTVKPJRIOVZREZ-ZPYNKGFJSA-N KPR SMILES_CANONICAL CACTVS 3.385 "C[C@H](N)C(=O)\C=C\O[P](O)(O)=O" KPR SMILES CACTVS 3.385 "C[CH](N)C(=O)C=CO[P](O)(O)=O" KPR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "C[C@@H](C(=O)/C=C/OP(=O)(O)O)N" KPR SMILES "OpenEye OEToolkits" 2.0.5 "CC(C(=O)C=COP(=O)(O)O)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 KPR "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "[(~{E},4~{S})-4-azanyl-3-oxidanylidene-pent-1-enyl] dihydrogen 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 KPR "Create component" 2016-08-11 EBI KPR "Initial release" 2017-01-18 RCSB #