data_714 # _chem_comp.id 714 _chem_comp.name "1-(2,2-diphosphonoethyl)-3-(octyloxy)pyridinium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H28 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 2008-09-11 _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 396.333 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 714 _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 3EFQ _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 714 O1 O1 O 0 1 N N N 25.428 -12.869 7.668 6.160 -1.173 -0.876 O1 714 1 714 P1 P1 P 0 1 N N N 26.121 -14.186 7.840 5.488 -0.221 0.236 P1 714 2 714 O3 O3 O 0 1 N N N 25.138 -15.345 7.890 5.435 -0.998 1.645 O3 714 3 714 O2 O2 O 0 1 N N N 27.353 -14.357 7.008 6.294 1.011 0.381 O2 714 4 714 C1 C1 C 0 1 N N N 26.817 -14.147 9.545 3.796 0.216 -0.281 C1 714 5 714 P2 P2 P 0 1 N N N 25.475 -13.932 10.761 2.803 -1.303 -0.460 P2 714 6 714 O4 O4 O 0 1 N N N 24.798 -12.633 10.400 1.429 -0.947 -0.880 O4 714 7 714 O5 O5 O 0 1 N N N 26.043 -13.833 12.175 3.474 -2.254 -1.572 O5 714 8 714 O6 O6 O 0 1 N N N 24.526 -15.116 10.706 2.750 -2.079 0.949 O6 714 9 714 C2 C2 C 0 1 N N N 27.600 -15.450 9.736 3.158 1.120 0.776 C2 714 10 714 N1 N1 N 1 1 Y N N 28.256 -15.684 11.067 1.844 1.569 0.306 N1 714 11 714 C7 C7 C 0 1 Y N N 28.214 -16.941 11.528 0.780 0.845 0.592 C7 714 12 714 C6 C6 C 0 1 Y N N 28.791 -17.291 12.752 -0.479 1.239 0.163 C6 714 13 714 C5 C5 C 0 1 Y N N 29.460 -16.309 13.481 -0.606 2.412 -0.575 C5 714 14 714 C4 C4 C 0 1 Y N N 29.536 -15.001 12.991 0.539 3.142 -0.852 C4 714 15 714 C3 C3 C 0 1 Y N N 28.912 -14.720 11.744 1.758 2.688 -0.386 C3 714 16 714 O7 O7 O 0 1 N N N 28.709 -18.598 13.183 -1.574 0.490 0.459 O7 714 17 714 C8 C8 C 0 1 N N N 29.264 -19.029 14.443 -2.834 0.965 -0.019 C8 714 18 714 C9 C9 C 0 1 N N N 28.902 -20.508 14.579 -3.940 -0.002 0.409 C9 714 19 714 C10 C10 C 0 1 N N N 29.416 -21.205 15.842 -5.289 0.506 -0.103 C10 714 20 714 C11 C11 C 0 1 N N N 29.480 -22.725 15.671 -6.394 -0.461 0.325 C11 714 21 714 C12 C12 C 0 1 N N N 28.108 -23.358 15.711 -7.743 0.047 -0.187 C12 714 22 714 C13 C13 C 0 1 N N N 28.189 -24.818 16.125 -8.849 -0.920 0.241 C13 714 23 714 C14 C14 C 0 1 N N N 28.237 -25.712 14.898 -10.198 -0.412 -0.271 C14 714 24 714 C15 C15 C 0 1 N N N 27.700 -27.103 15.176 -11.303 -1.379 0.157 C15 714 25 714 HO1 HO1 H 0 1 N N N 25.281 -12.474 8.520 7.063 -1.446 -0.667 HO1 714 26 714 HO3 HO3 H 0 1 N N N 24.933 -15.625 7.006 4.923 -1.817 1.624 HO3 714 27 714 H1 H1 H 0 1 N N N 27.497 -13.296 9.696 3.831 0.742 -1.235 H1 714 28 714 HO5 HO5 H 0 1 N N N 26.992 -13.812 12.135 4.378 -2.527 -1.363 HO5 714 29 714 HO6 HO6 H 0 1 N N N 24.328 -15.322 9.800 2.238 -2.898 0.928 HO6 714 30 714 H2 H2 H 0 1 N N N 26.888 -16.274 9.584 3.041 0.565 1.706 H2 714 31 714 H2A H2A H 0 1 N N N 28.432 -15.387 9.019 3.797 1.986 0.947 H2A 714 32 714 H7 H7 H 0 1 N N N 27.723 -17.702 10.940 0.889 -0.063 1.165 H7 714 33 714 H5 H5 H 0 1 N N N 29.920 -16.558 14.426 -1.572 2.745 -0.923 H5 714 34 714 H4 H4 H 0 1 N N N 30.052 -14.229 13.542 0.478 4.057 -1.423 H4 714 35 714 H3 H3 H 0 1 N N N 28.964 -13.722 11.334 2.653 3.254 -0.596 H3 714 36 714 H8 H8 H 0 1 N N N 30.356 -18.894 14.452 -3.033 1.952 0.399 H8 714 37 714 H8A H8A H 0 1 N N N 28.864 -18.439 15.281 -2.809 1.029 -1.107 H8A 714 38 714 H9 H9 H 0 1 N N N 27.804 -20.579 14.587 -3.741 -0.989 -0.009 H9 714 39 714 H9A H9A H 0 1 N N N 29.386 -21.018 13.733 -3.965 -0.067 1.497 H9A 714 40 714 H10 H10 H 0 1 N N N 30.427 -20.833 16.062 -5.488 1.493 0.315 H10 714 41 714 H10A H10A H 0 0 N N N 28.718 -20.983 16.663 -5.264 0.570 -1.191 H10A 714 42 714 H11 H11 H 0 1 N N N 29.943 -22.950 14.699 -6.195 -1.448 -0.093 H11 714 43 714 H11A H11A H 0 0 N N N 30.070 -23.137 16.503 -6.419 -0.526 1.413 H11A 714 44 714 H12 H12 H 0 1 N N N 27.486 -22.815 16.438 -7.942 1.034 0.231 H12 714 45 714 H12A H12A H 0 0 N N N 27.669 -23.304 14.704 -7.718 0.111 -1.275 H12A 714 46 714 H13 H13 H 0 1 N N N 29.099 -24.975 16.722 -8.650 -1.907 -0.177 H13 714 47 714 H13A H13A H 0 0 N N N 27.298 -25.072 16.719 -8.874 -0.985 1.329 H13A 714 48 714 H14 H14 H 0 1 N N N 27.625 -25.253 14.107 -10.396 0.575 0.147 H14 714 49 714 H14A H14A H 0 0 N N N 29.289 -25.811 14.594 -10.172 -0.348 -1.359 H14A 714 50 714 H15 H15 H 0 1 N N N 27.570 -27.643 14.227 -12.264 -1.017 -0.207 H15 714 51 714 H15A H15A H 0 0 N N N 28.410 -27.649 15.814 -11.104 -2.366 -0.261 H15A 714 52 714 H15B H15B H 0 0 N N N 26.730 -27.026 15.689 -11.328 -1.444 1.245 H15B 714 53 # 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 714 O1 P1 SING N N 1 714 O1 HO1 SING N N 2 714 O2 P1 DOUB N N 3 714 P1 O3 SING N N 4 714 P1 C1 SING N N 5 714 O3 HO3 SING N N 6 714 C1 C2 SING N N 7 714 C1 P2 SING N N 8 714 C1 H1 SING N N 9 714 O4 P2 DOUB N N 10 714 O6 P2 SING N N 11 714 P2 O5 SING N N 12 714 O5 HO5 SING N N 13 714 O6 HO6 SING N N 14 714 C2 N1 SING N N 15 714 C2 H2 SING N N 16 714 C2 H2A SING N N 17 714 N1 C7 DOUB Y N 18 714 N1 C3 SING Y N 19 714 C7 C6 SING Y N 20 714 C7 H7 SING N N 21 714 C6 O7 SING N N 22 714 C6 C5 DOUB Y N 23 714 C4 C5 SING Y N 24 714 C5 H5 SING N N 25 714 C3 C4 DOUB Y N 26 714 C4 H4 SING N N 27 714 C3 H3 SING N N 28 714 O7 C8 SING N N 29 714 C8 C9 SING N N 30 714 C8 H8 SING N N 31 714 C8 H8A SING N N 32 714 C9 C10 SING N N 33 714 C9 H9 SING N N 34 714 C9 H9A SING N N 35 714 C11 C10 SING N N 36 714 C10 H10 SING N N 37 714 C10 H10A SING N N 38 714 C11 C12 SING N N 39 714 C11 H11 SING N N 40 714 C11 H11A SING N N 41 714 C12 C13 SING N N 42 714 C12 H12 SING N N 43 714 C12 H12A SING N N 44 714 C14 C13 SING N N 45 714 C13 H13 SING N N 46 714 C13 H13A SING N N 47 714 C14 C15 SING N N 48 714 C14 H14 SING N N 49 714 C14 H14A SING N N 50 714 C15 H15 SING N N 51 714 C15 H15A SING N N 52 714 C15 H15B SING N N 53 # 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 714 SMILES ACDLabs 10.04 "O=P(O)(O)C(P(=O)(O)O)C[n+]1cccc(OCCCCCCCC)c1" 714 SMILES_CANONICAL CACTVS 3.341 "CCCCCCCCOc1ccc[n+](CC([P](O)(O)=O)[P](O)(O)=O)c1" 714 SMILES CACTVS 3.341 "CCCCCCCCOc1ccc[n+](CC([P](O)(O)=O)[P](O)(O)=O)c1" 714 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCOc1ccc[n+](c1)CC(P(=O)(O)O)P(=O)(O)O" 714 SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCOc1ccc[n+](c1)CC(P(=O)(O)O)P(=O)(O)O" 714 InChI InChI 1.03 "InChI=1S/C15H27NO7P2/c1-2-3-4-5-6-7-11-23-14-9-8-10-16(12-14)13-15(24(17,18)19)25(20,21)22/h8-10,12,15H,2-7,11,13H2,1H3,(H3-,17,18,19,20,21,22)/p+1" 714 InChIKey InChI 1.03 LHMVFOHKYRNCBN-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 714 "SYSTEMATIC NAME" ACDLabs 10.04 "1-(2,2-diphosphonoethyl)-3-(octyloxy)pyridinium" 714 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[2-(3-octoxypyridin-1-ium-1-yl)-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 714 "Create component" 2008-09-11 RCSB 714 "Modify aromatic_flag" 2011-06-04 RCSB 714 "Modify descriptor" 2011-06-04 RCSB #