data_721 # _chem_comp.id 721 _chem_comp.name "3-butoxy-1-(2,2-diphosphonoethyl)pyridinium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H20 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 2008-07-30 _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 340.227 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 721 _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 3DYH _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 721 O6 O6 O 0 1 N N N 22.344 -43.776 14.712 -1.492 2.012 -0.896 O6 721 1 721 P2 P2 P 0 1 N N N 22.975 -45.010 15.294 -1.475 1.329 0.417 P2 721 2 721 O5 O5 O 0 1 N N N 24.396 -45.260 14.839 0.045 1.193 0.931 O5 721 3 721 O4 O4 O 0 1 N N N 22.107 -46.244 15.103 -2.326 2.188 1.480 O4 721 4 721 C1 C1 C 0 1 N N N 23.060 -44.790 17.115 -2.210 -0.330 0.248 C1 721 5 721 P1 P1 P 0 1 N N N 21.404 -44.698 17.855 -3.931 -0.176 -0.335 P1 721 6 721 O3 O3 O 0 1 N N N 20.768 -43.485 17.244 -3.953 0.556 -1.621 O3 721 7 721 O2 O2 O 0 1 N N N 21.583 -44.555 19.336 -4.561 -1.643 -0.541 O2 721 8 721 O1 O1 O 0 1 N N N 20.698 -45.979 17.496 -4.797 0.631 0.757 O1 721 9 721 C2 C2 C 0 1 N N N 23.815 -43.517 17.543 -1.401 -1.146 -0.763 C2 721 10 721 N1 N1 N 1 1 Y N N 25.181 -43.321 17.020 -0.060 -1.395 -0.228 N1 721 11 721 C3 C3 C 0 1 Y N N 26.091 -44.329 16.975 0.118 -2.390 0.620 C3 721 12 721 C4 C4 C 0 1 Y N N 27.381 -44.119 16.490 1.367 -2.657 1.148 C4 721 13 721 C5 C5 C 0 1 Y N N 27.757 -42.831 16.071 2.442 -1.865 0.776 C5 721 14 721 C7 C7 C 0 1 Y N N 25.536 -42.074 16.643 0.936 -0.622 -0.610 C7 721 15 721 C6 C6 C 0 1 Y N N 26.818 -41.794 16.152 2.218 -0.825 -0.120 C6 721 16 721 O7 O7 O 0 1 N N N 27.098 -40.502 15.747 3.242 -0.022 -0.513 O7 721 17 721 C8 C8 C 0 1 N N N 28.408 -40.085 15.363 4.532 -0.301 0.034 C8 721 18 721 C9 C9 C 0 1 N N N 28.378 -38.585 15.067 5.548 0.700 -0.521 C9 721 19 721 C10 C10 C 0 1 N N N 29.741 -38.099 14.563 6.930 0.401 0.065 C10 721 20 721 C11 C11 C 0 1 N N N 29.730 -36.614 14.227 7.946 1.402 -0.489 C11 721 21 721 HO5 HO5 H 0 1 N N N 24.421 -45.312 13.891 0.132 0.753 1.788 HO5 721 22 721 HO4 HO4 H 0 1 N N N 21.926 -46.364 14.178 -1.991 3.084 1.620 HO4 721 23 721 H1 H1 H 0 1 N N N 23.607 -45.675 17.473 -2.198 -0.834 1.214 H1 721 24 721 HO2 HO2 H 0 1 N N N 22.510 -44.525 19.542 -4.078 -2.194 -1.172 HO2 721 25 721 HO1 HO1 H 0 1 N N N 20.549 -46.007 16.558 -4.473 1.526 0.932 HO1 721 26 721 H2 H2 H 0 1 N N N 23.216 -42.661 17.198 -1.902 -2.097 -0.946 H2 721 27 721 H2A H2A H 0 1 N N N 23.940 -43.615 18.632 -1.322 -0.592 -1.698 H2A 721 28 721 H3 H3 H 0 1 N N N 25.809 -45.312 17.322 -0.724 -3.003 0.906 H3 721 29 721 H4 H4 H 0 1 N N N 28.084 -44.937 16.437 1.504 -3.473 1.842 H4 721 30 721 H5 H5 H 0 1 N N N 28.751 -42.644 15.694 3.429 -2.051 1.173 H5 721 31 721 H7 H7 H 0 1 N N N 24.815 -41.274 16.722 0.752 0.180 -1.310 H7 721 32 721 H8 H8 H 0 1 N N N 29.117 -40.288 16.179 4.493 -0.214 1.120 H8 721 33 721 H8A H8A H 0 1 N N N 28.729 -40.637 14.467 4.832 -1.312 -0.239 H8A 721 34 721 H9 H9 H 0 1 N N N 27.620 -38.388 14.295 5.588 0.613 -1.607 H9 721 35 721 H9A H9A H 0 1 N N N 28.134 -38.048 15.995 5.248 1.712 -0.247 H9A 721 36 721 H10 H10 H 0 1 N N N 30.490 -38.276 15.349 6.890 0.488 1.151 H10 721 37 721 H10A H10A H 0 0 N N N 29.982 -38.654 13.645 7.229 -0.610 -0.208 H10A 721 38 721 H11 H11 H 0 1 N N N 29.727 -36.027 15.157 7.985 1.315 -1.575 H11 721 39 721 H11A H11A H 0 0 N N N 30.626 -36.365 13.639 7.646 2.414 -0.216 H11A 721 40 721 H11B H11B H 0 0 N N N 28.829 -36.377 13.642 8.930 1.189 -0.072 H11B 721 41 # 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 721 O6 P2 DOUB N N 1 721 O5 P2 SING N N 2 721 O4 P2 SING N N 3 721 P2 C1 SING N N 4 721 O5 HO5 SING N N 5 721 O4 HO4 SING N N 6 721 C1 C2 SING N N 7 721 C1 P1 SING N N 8 721 C1 H1 SING N N 9 721 O3 P1 DOUB N N 10 721 O1 P1 SING N N 11 721 P1 O2 SING N N 12 721 O2 HO2 SING N N 13 721 O1 HO1 SING N N 14 721 N1 C2 SING N N 15 721 C2 H2 SING N N 16 721 C2 H2A SING N N 17 721 C7 N1 DOUB Y N 18 721 C3 N1 SING Y N 19 721 C4 C3 DOUB Y N 20 721 C3 H3 SING N N 21 721 C5 C4 SING Y N 22 721 C4 H4 SING N N 23 721 C5 C6 DOUB Y N 24 721 C5 H5 SING N N 25 721 C6 C7 SING Y N 26 721 C7 H7 SING N N 27 721 O7 C6 SING N N 28 721 C8 O7 SING N N 29 721 C9 C8 SING N N 30 721 C8 H8 SING N N 31 721 C8 H8A SING N N 32 721 C10 C9 SING N N 33 721 C9 H9 SING N N 34 721 C9 H9A SING N N 35 721 C11 C10 SING N N 36 721 C10 H10 SING N N 37 721 C10 H10A SING N N 38 721 C11 H11 SING N N 39 721 C11 H11A SING N N 40 721 C11 H11B SING N N 41 # 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 721 SMILES ACDLabs 10.04 "O=P(O)(O)C(P(=O)(O)O)C[n+]1cccc(OCCCC)c1" 721 SMILES_CANONICAL CACTVS 3.341 "CCCCOc1ccc[n+](CC([P](O)(O)=O)[P](O)(O)=O)c1" 721 SMILES CACTVS 3.341 "CCCCOc1ccc[n+](CC([P](O)(O)=O)[P](O)(O)=O)c1" 721 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCOc1ccc[n+](c1)CC(P(=O)(O)O)P(=O)(O)O" 721 SMILES "OpenEye OEToolkits" 1.5.0 "CCCCOc1ccc[n+](c1)CC(P(=O)(O)O)P(=O)(O)O" 721 InChI InChI 1.03 "InChI=1S/C11H19NO7P2/c1-2-3-7-19-10-5-4-6-12(8-10)9-11(20(13,14)15)21(16,17)18/h4-6,8,11H,2-3,7,9H2,1H3,(H3-,13,14,15,16,17,18)/p+1" 721 InChIKey InChI 1.03 NGZGWCCNSBOMDA-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 721 "SYSTEMATIC NAME" ACDLabs 10.04 "3-butoxy-1-(2,2-diphosphonoethyl)pyridinium" 721 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[2-(3-butoxypyridin-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 721 "Create component" 2008-07-30 RCSB 721 "Modify aromatic_flag" 2011-06-04 RCSB 721 "Modify descriptor" 2011-06-04 RCSB #