data_C6J # _chem_comp.id C6J _chem_comp.name "2-(2,2-diphosphonoethyl)-1-methylpyridin-1-ium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H14 N O6 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2017-09-14 _chem_comp.pdbx_modified_date 2024-04-25 _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 282.147 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C6J _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 6B04 _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.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 C6J OAL O1 O 0 1 N N N N N N 40.252 15.884 11.565 -3.299 -0.340 -1.057 OAL C6J 1 C6J PAK P1 P 0 1 N N N N N N 41.539 16.743 11.268 -2.355 -0.803 0.162 PAK C6J 2 C6J OAN O2 O 0 1 N N N N N N 41.239 17.494 9.947 -2.809 -0.154 1.413 OAN C6J 3 C6J OAM O3 O 0 1 N N N N N N 42.777 15.915 11.334 -2.438 -2.403 0.327 OAM C6J 4 C6J CAH C1 C 0 1 N N N N N N 41.612 18.010 12.655 -0.633 -0.316 -0.184 CAH C6J 5 C6J PAI P2 P 0 1 N N N N N N 40.024 18.874 12.741 -0.513 1.502 -0.231 PAI C6J 6 C6J OAO O4 O 0 1 N N N N N N 40.315 20.066 13.822 -1.475 2.073 -1.388 OAO C6J 7 C6J OAQ O5 O 0 1 N N N N N N 39.627 19.593 11.376 -0.930 2.058 1.076 OAQ C6J 8 C6J OAP O6 O 0 1 N N N N N N 38.912 18.005 13.243 1.008 1.932 -0.536 OAP C6J 9 C6J CAG C2 C 0 1 N N N N N N 42.761 19.004 12.453 0.282 -0.859 0.916 CAG C6J 10 C6J CAE C3 C 0 1 Y N N N N N 44.122 18.538 12.185 1.719 -0.584 0.556 CAE C6J 11 C6J CAD C4 C 0 1 Y N N N N N 44.746 19.097 11.064 2.471 0.264 1.347 CAD C6J 12 C6J CAC C5 C 0 1 Y N N N N N 46.009 18.741 10.685 3.792 0.510 1.007 CAC C6J 13 C6J CAB C6 C 0 1 Y N N N N N 46.609 17.775 11.385 4.310 -0.108 -0.121 CAB C6J 14 C6J CAA C7 C 0 1 Y N N N N N 46.052 17.203 12.522 3.497 -0.943 -0.863 CAA C6J 15 C6J NAF N1 N 1 1 Y N N N N N 44.809 17.613 12.900 2.246 -1.159 -0.507 NAF C6J 16 C6J CAJ C8 C 0 1 N N N N N N 44.225 16.974 14.069 1.418 -2.056 -1.317 CAJ C6J 17 C6J H1 H1 H 0 1 N N N N N N 39.610 16.026 10.879 -3.299 0.614 -1.214 H1 C6J 18 C6J H2 H2 H 0 1 N N N N N N 43.238 15.967 10.505 -1.837 -2.761 0.995 H2 C6J 19 C6J H3 H3 H 0 1 N N N N N N 41.737 17.450 13.594 -0.326 -0.726 -1.146 H3 C6J 20 C6J H4 H4 H 0 1 N N N N N N 40.186 20.910 13.406 -1.462 3.037 -1.471 H4 C6J 21 C6J H5 H5 H 0 1 N N N N N N 38.177 18.052 12.643 1.348 1.602 -1.379 H5 C6J 22 C6J H6 H6 H 0 1 N N N N N N 42.813 19.612 13.368 0.044 -0.370 1.861 H6 C6J 23 C6J H7 H7 H 0 1 N N N N N N 42.476 19.643 11.604 0.132 -1.934 1.016 H7 C6J 24 C6J H8 H8 H 0 1 N N N N N N 44.212 19.833 10.481 2.035 0.729 2.219 H8 C6J 25 C6J H9 H9 H 0 1 N N N N N N 46.502 19.221 9.853 4.404 1.169 1.607 H9 C6J 26 C6J H10 H10 H 0 1 N N N N N N 47.573 17.421 11.051 5.335 0.062 -0.416 H10 C6J 27 C6J H11 H11 H 0 1 N N N N N N 46.588 16.456 13.089 3.893 -1.429 -1.743 H11 C6J 28 C6J H12 H12 H 0 1 N N N N N N 44.946 16.262 14.497 0.978 -1.497 -2.143 H12 C6J 29 C6J H13 H13 H 0 1 N N N N N N 43.976 17.739 14.819 2.036 -2.862 -1.712 H13 C6J 30 C6J H14 H14 H 0 1 N N N N N N 43.311 16.438 13.775 0.625 -2.476 -0.698 H14 C6J 31 # 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 C6J OAN PAK DOUB N N 1 C6J CAC CAD DOUB Y N 2 C6J CAC CAB SING Y N 3 C6J CAD CAE SING Y N 4 C6J PAK OAM SING N N 5 C6J PAK OAL SING N N 6 C6J PAK CAH SING N N 7 C6J OAQ PAI DOUB N N 8 C6J CAB CAA DOUB Y N 9 C6J CAE CAG SING N N 10 C6J CAE NAF DOUB Y N 11 C6J CAG CAH SING N N 12 C6J CAA NAF SING Y N 13 C6J CAH PAI SING N N 14 C6J PAI OAP SING N N 15 C6J PAI OAO SING N N 16 C6J NAF CAJ SING N N 17 C6J OAL H1 SING N N 18 C6J OAM H2 SING N N 19 C6J CAH H3 SING N N 20 C6J OAO H4 SING N N 21 C6J OAP H5 SING N N 22 C6J CAG H6 SING N N 23 C6J CAG H7 SING N N 24 C6J CAD H8 SING N N 25 C6J CAC H9 SING N N 26 C6J CAB H10 SING N N 27 C6J CAA H11 SING N N 28 C6J CAJ H12 SING N N 29 C6J CAJ H13 SING N N 30 C6J CAJ H14 SING N N 31 # 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 C6J SMILES ACDLabs 12.01 "O=P(O)(O)C(Cc1cccc[n+]1C)P(=O)(O)O" C6J InChI InChI 1.06 "InChI=1S/C8H13NO6P2/c1-9-5-3-2-4-7(9)6-8(16(10,11)12)17(13,14)15/h2-5,8H,6H2,1H3,(H3-,10,11,12,13,14,15)/p+1" C6J InChIKey InChI 1.06 DNSXFQJOCNECTD-UHFFFAOYSA-O C6J SMILES_CANONICAL CACTVS 3.385 "C[n+]1ccccc1CC([P](O)(O)=O)[P](O)(O)=O" C6J SMILES CACTVS 3.385 "C[n+]1ccccc1CC([P](O)(O)=O)[P](O)(O)=O" C6J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[n+]1ccccc1CC(P(=O)(O)O)P(=O)(O)O" C6J SMILES "OpenEye OEToolkits" 2.0.7 "C[n+]1ccccc1CC(P(=O)(O)O)P(=O)(O)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 C6J "SYSTEMATIC NAME" ACDLabs 12.01 "2-(2,2-diphosphonoethyl)-1-methylpyridin-1-ium" C6J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[2-(1-methylpyridin-1-ium-2-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 C6J "Create component" 2017-09-14 RCSB C6J "Initial release" 2017-12-13 RCSB C6J "Modify charge" 2024-04-25 RCSB #