data_UNR # _chem_comp.id UNR _chem_comp.name "3-(2-hydroxy-2,2-diphosphonoethyl)-1-methylpyridinium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H14 N O7 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2011-05-12 _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 298.147 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UNR _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 3RYE _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 UNR C1 C1 C 0 1 N N N 15.387 -34.361 26.024 1.220 0.248 -0.767 C1 UNR 1 UNR P1 P1 P 0 1 N N N 15.658 -35.903 25.088 1.710 -1.151 0.294 P1 UNR 2 UNR O2 O2 O 0 1 N N N 14.107 -34.470 26.669 2.351 0.695 -1.518 O2 UNR 3 UNR C3 C3 C 0 1 N N N 15.366 -33.225 25.003 0.116 -0.202 -1.726 C3 UNR 4 UNR P4 P4 P 0 1 N N N 16.667 -34.194 27.314 0.604 1.612 0.273 P4 UNR 5 UNR O5 O5 O 0 1 N N N 17.960 -34.033 26.546 -0.490 1.118 1.139 O5 UNR 6 UNR O6 O6 O 0 1 N N N 16.545 -35.483 28.093 1.803 2.173 1.190 O6 UNR 7 UNR O7 O7 O 0 1 N N N 16.417 -32.991 28.198 0.049 2.796 -0.668 O7 UNR 8 UNR O8 O8 O 0 1 N N N 15.527 -36.989 26.131 0.488 -1.540 1.268 O8 UNR 9 UNR O9 O9 O 0 1 N N N 17.033 -35.843 24.464 2.087 -2.417 -0.626 O9 UNR 10 UNR O10 O10 O 0 1 N N N 14.652 -35.915 23.986 2.885 -0.766 1.108 O10 UNR 11 UNR C17 C17 C 0 1 Y N N 14.269 -31.608 26.644 -1.304 -1.850 -0.470 C17 UNR 12 UNR C18 C18 C 0 1 Y N N 14.773 -29.255 26.476 -3.375 -1.125 0.470 C18 UNR 13 UNR C22 C22 C 0 1 N N N 16.284 -28.399 24.782 -4.165 1.133 0.265 C22 UNR 14 UNR C23 C23 C 0 1 Y N N 15.759 -30.754 24.977 -2.081 0.398 -0.674 C23 UNR 15 UNR C25 C25 C 0 1 Y N N 14.097 -30.300 27.098 -2.454 -2.132 0.250 C25 UNR 16 UNR N26 N26 N 1 1 Y N N 15.583 -29.504 25.436 -3.169 0.091 0.004 N26 UNR 17 UNR C27 C27 C 0 1 Y N N 15.119 -31.840 25.566 -1.119 -0.558 -0.939 C27 UNR 18 UNR HO2 HO2 H 0 1 N N N 14.130 -35.178 27.302 2.163 1.439 -2.106 HO2 UNR 19 UNR H3 H3 H 0 1 N N N 16.348 -33.209 24.507 -0.116 0.608 -2.418 H3 UNR 20 UNR H3A H3A H 0 1 N N N 14.558 -33.439 24.288 0.454 -1.073 -2.286 H3A UNR 21 UNR HO6 HO6 H 0 1 N N N 17.330 -36.004 27.970 1.546 2.902 1.770 HO6 UNR 22 UNR HO7 HO7 H 0 1 N N N 17.127 -32.368 28.095 0.714 3.168 -1.263 HO7 UNR 23 UNR HO8 HO8 H 0 1 N N N 14.787 -37.545 25.919 0.678 -2.279 1.862 HO8 UNR 24 UNR HO9 HO9 H 0 1 N N N 16.951 -35.826 23.518 1.388 -2.677 -1.242 HO9 UNR 25 UNR H17 H17 H 0 1 N N N 13.751 -32.427 27.121 -0.567 -2.617 -0.658 H17 UNR 26 UNR H18 H18 H 0 1 N N N 14.646 -28.243 26.831 -4.274 -1.337 1.030 H18 UNR 27 UNR H22 H22 H 0 1 N N N 16.897 -28.790 23.957 -4.892 1.152 -0.548 H22 UNR 28 UNR H22A H22A H 0 0 N N N 15.550 -27.683 24.385 -4.675 0.921 1.204 H22A UNR 29 UNR H22B H22B H 0 0 N N N 16.932 -27.893 25.512 -3.669 2.102 0.331 H22B UNR 30 UNR H23 H23 H 0 1 N N N 16.411 -30.920 24.132 -1.946 1.406 -1.040 H23 UNR 31 UNR H25 H25 H 0 1 N N N 13.440 -30.099 27.931 -2.629 -3.126 0.634 H25 UNR 32 # 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 UNR C3 C1 SING N N 1 UNR P1 C1 SING N N 2 UNR C1 O2 SING N N 3 UNR C1 P4 SING N N 4 UNR O10 P1 DOUB N N 5 UNR O9 P1 SING N N 6 UNR P1 O8 SING N N 7 UNR O2 HO2 SING N N 8 UNR C3 C27 SING N N 9 UNR C3 H3 SING N N 10 UNR C3 H3A SING N N 11 UNR O5 P4 DOUB N N 12 UNR P4 O6 SING N N 13 UNR P4 O7 SING N N 14 UNR O6 HO6 SING N N 15 UNR O7 HO7 SING N N 16 UNR O8 HO8 SING N N 17 UNR O9 HO9 SING N N 18 UNR C27 C17 DOUB Y N 19 UNR C17 C25 SING Y N 20 UNR C17 H17 SING N N 21 UNR N26 C18 SING Y N 22 UNR C18 C25 DOUB Y N 23 UNR C18 H18 SING N N 24 UNR C22 N26 SING N N 25 UNR C22 H22 SING N N 26 UNR C22 H22A SING N N 27 UNR C22 H22B SING N N 28 UNR C23 N26 DOUB Y N 29 UNR C23 C27 SING Y N 30 UNR C23 H23 SING N N 31 UNR C25 H25 SING N N 32 # 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 UNR SMILES ACDLabs 12.01 "O=P(O)(O)C(O)(P(=O)(O)O)Cc1ccc[n+](c1)C" UNR SMILES_CANONICAL CACTVS 3.370 "C[n+]1cccc(CC(O)([P](O)(O)=O)[P](O)(O)=O)c1" UNR SMILES CACTVS 3.370 "C[n+]1cccc(CC(O)([P](O)(O)=O)[P](O)(O)=O)c1" UNR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C[n+]1cccc(c1)CC(O)(P(=O)(O)O)P(=O)(O)O" UNR SMILES "OpenEye OEToolkits" 1.7.2 "C[n+]1cccc(c1)CC(O)(P(=O)(O)O)P(=O)(O)O" UNR InChI InChI 1.03 "InChI=1S/C8H13NO7P2/c1-9-4-2-3-7(6-9)5-8(10,17(11,12)13)18(14,15)16/h2-4,6,10H,5H2,1H3,(H3-,11,12,13,14,15,16)/p+1" UNR InChIKey InChI 1.03 BBNRLGQPSIXFHZ-UHFFFAOYSA-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 UNR "SYSTEMATIC NAME" ACDLabs 12.01 "3-(2-hydroxy-2,2-diphosphonoethyl)-1-methylpyridinium" UNR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "[2-(1-methylpyridin-1-ium-3-yl)-1-oxidanyl-1-phosphono-ethyl]phosphonic 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 UNR "Create component" 2011-05-12 RCSB UNR "Modify aromatic_flag" 2011-06-04 RCSB UNR "Modify descriptor" 2011-06-04 RCSB #