data_B73 # _chem_comp.id B73 _chem_comp.name "3-(2,2-diphosphonoethyl)-1-dodecyl-1H-imidazol-3-ium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H35 N2 O6 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2010-04-06 _chem_comp.pdbx_modified_date 2012-02-24 _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 425.417 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B73 _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 3M9R _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 B73 CAA CAA C 0 1 N N N -75.375 -9.895 2.780 13.911 -1.109 -0.495 CAA B73 1 B73 OAB OAB O 0 1 N N N -67.790 -8.638 18.688 -6.648 1.299 1.359 OAB B73 2 B73 OAC OAC O 0 1 N N N -69.099 -6.440 18.325 -7.054 -1.515 -1.102 OAC B73 3 B73 OAD OAD O 0 1 N N N -68.544 -10.704 17.458 -6.326 1.237 -1.250 OAD B73 4 B73 OAE OAE O 0 1 N N N -67.327 -9.077 16.077 -4.527 2.135 0.276 OAE B73 5 B73 OAF OAF O 0 1 N N N -69.573 -5.983 15.739 -6.947 -1.818 1.402 OAF B73 6 B73 OAG OAG O 0 1 N N N -71.509 -6.259 17.183 -5.438 -3.274 -0.003 OAG B73 7 B73 CAH CAH C 0 1 Y N N -74.177 -8.416 16.219 -1.426 1.948 -0.845 CAH B73 8 B73 CAI CAI C 0 1 Y N N -73.124 -8.694 16.994 -2.570 1.377 -1.267 CAI B73 9 B73 CAJ CAJ C 0 1 Y N N -72.454 -8.721 14.874 -1.672 0.009 0.139 CAJ B73 10 B73 CAK CAK C 0 1 N N N -74.011 -9.180 2.948 12.760 -0.542 0.338 CAK B73 11 B73 CAL CAL C 0 1 N N N -74.204 -8.018 3.920 11.441 -0.745 -0.410 CAL B73 12 B73 CAM CAM C 0 1 N N N -75.163 -8.440 5.025 10.289 -0.178 0.423 CAM B73 13 B73 CAN CAN C 0 1 N N N -75.780 -7.167 5.519 8.970 -0.382 -0.325 CAN B73 14 B73 CAO CAO C 0 1 N N N -76.334 -7.346 6.896 7.819 0.185 0.508 CAO B73 15 B73 CAP CAP C 0 1 N N N -75.260 -7.190 7.868 6.500 -0.019 -0.240 CAP B73 16 B73 CAQ CAQ C 0 1 N N N -75.808 -7.686 9.176 5.348 0.548 0.593 CAQ B73 17 B73 CAR CAR C 0 1 N N N -74.658 -7.822 10.146 4.029 0.345 -0.155 CAR B73 18 B73 CAS CAS C 0 1 N N N -75.216 -7.963 11.539 2.878 0.912 0.678 CAS B73 19 B73 CAT CAT C 0 1 N N N -74.110 -8.379 12.500 1.559 0.708 -0.070 CAT B73 20 B73 CAU CAU C 0 1 N N N -74.702 -8.114 13.879 0.408 1.275 0.763 CAU B73 21 B73 CAV CAV C 0 1 N N N -70.828 -9.322 16.699 -3.809 -0.742 -0.826 CAV B73 22 B73 CAW CAW C 0 1 N N N -69.665 -8.418 16.530 -4.824 -0.553 0.303 CAW B73 23 B73 NAX NAX N 0 1 Y N N -73.776 -8.471 14.954 -0.855 1.080 0.047 NAX B73 24 B73 NAY NAY N 1 1 Y N N -72.089 -8.852 16.159 -2.698 0.195 -0.646 NAY B73 25 B73 PAZ PAZ P 0 1 N N N -68.256 -9.153 17.377 -5.580 1.100 0.171 PAZ B73 26 B73 PBA PBA P 0 1 N N N -69.899 -6.722 17.117 -6.122 -1.827 0.173 PBA B73 27 B73 HAA HAA H 0 1 N N N -75.264 -10.739 2.083 14.851 -0.964 0.038 HAA B73 28 B73 HAAA HAAA H 0 0 N N N -75.715 -10.269 3.757 13.749 -2.174 -0.662 HAAA B73 29 B73 HAAB HAAB H 0 0 N N N -76.114 -9.185 2.381 13.954 -0.593 -1.454 HAAB B73 30 B73 HOAB HOAB H 0 0 N N N -66.911 -8.289 18.597 -7.090 2.159 1.350 HOAB B73 31 B73 HOAC HOAC H 0 0 N N N -68.430 -5.798 18.119 -7.768 -2.154 -1.232 HOAC B73 32 B73 HOAD HOAD H 0 0 N N N -68.104 -11.146 16.741 -7.030 0.589 -1.388 HOAD B73 33 B73 HOAG HOAG H 0 0 N N N -71.718 -5.730 16.422 -4.946 -3.378 -0.829 HOAG B73 34 B73 HAH HAH H 0 1 N N N -75.176 -8.187 16.561 -1.031 2.905 -1.154 HAH B73 35 B73 HAI HAI H 0 1 N N N -73.111 -8.775 18.071 -3.263 1.797 -1.980 HAI B73 36 B73 HAJ HAJ H 0 1 N N N -71.838 -8.797 13.990 -1.503 -0.860 0.758 HAJ B73 37 B73 HAK HAK H 0 1 N N N -73.265 -9.883 3.347 12.717 -1.058 1.298 HAK B73 38 B73 HAKA HAKA H 0 0 N N N -73.663 -8.802 1.975 12.922 0.523 0.505 HAKA B73 39 B73 HAL HAL H 0 1 N N N -73.234 -7.742 4.360 11.484 -0.229 -1.369 HAL B73 40 B73 HALA HALA H 0 0 N N N -74.621 -7.154 3.382 11.278 -1.810 -0.577 HALA B73 41 B73 HAM HAM H 0 1 N N N -75.932 -9.124 4.637 10.247 -0.694 1.382 HAM B73 42 B73 HAMA HAMA H 0 0 N N N -74.626 -8.956 5.835 10.452 0.886 0.590 HAMA B73 43 B73 HAN HAN H 0 1 N N N -75.011 -6.380 5.541 9.013 0.134 -1.284 HAN B73 44 B73 HANA HANA H 0 0 N N N -76.595 -6.876 4.840 8.808 -1.447 -0.492 HANA B73 45 B73 HAO HAO H 0 1 N N N -77.111 -6.590 7.081 7.776 -0.331 1.467 HAO B73 46 B73 HAOA HAOA H 0 0 N N N -76.772 -8.351 6.989 7.981 1.250 0.675 HAOA B73 47 B73 HAP HAP H 0 1 N N N -74.379 -7.777 7.569 6.543 0.497 -1.199 HAP B73 48 B73 HAPA HAPA H 0 0 N N N -74.961 -6.135 7.949 6.338 -1.083 -0.407 HAPA B73 49 B73 HAQ HAQ H 0 1 N N N -76.547 -6.971 9.568 5.306 0.032 1.552 HAQ B73 50 B73 HAQA HAQA H 0 0 N N N -76.295 -8.662 9.033 5.511 1.613 0.760 HAQA B73 51 B73 HAR HAR H 0 1 N N N -74.062 -8.711 9.893 4.072 0.861 -1.114 HAR B73 52 B73 HARA HARA H 0 0 N N N -74.018 -6.929 10.091 3.867 -0.720 -0.322 HARA B73 53 B73 HAS HAS H 0 1 N N N -75.636 -6.999 11.862 2.835 0.396 1.637 HAS B73 54 B73 HASA HASA H 0 0 N N N -76.006 -8.729 11.539 3.040 1.977 0.845 HASA B73 55 B73 HAT HAT H 0 1 N N N -73.848 -9.440 12.374 1.602 1.224 -1.029 HAT B73 56 B73 HATA HATA H 0 0 N N N -73.195 -7.790 12.337 1.397 -0.356 -0.237 HATA B73 57 B73 HAU HAU H 0 1 N N N -74.937 -7.042 13.960 0.365 0.759 1.722 HAU B73 58 B73 HAUA HAUA H 0 0 N N N -75.616 -8.715 13.990 0.570 2.340 0.930 HAUA B73 59 B73 HAV HAV H 0 1 N N N -70.971 -9.472 17.779 -3.430 -1.763 -0.807 HAV B73 60 B73 HAVA HAVA H 0 0 N N N -70.585 -10.266 16.188 -4.293 -0.552 -1.784 HAVA B73 61 B73 HAW HAW H 0 1 N N N -69.508 -8.322 15.445 -4.319 -0.646 1.265 HAW B73 62 # 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 B73 CAA CAK SING N N 1 B73 CAA HAA SING N N 2 B73 CAA HAAA SING N N 3 B73 CAA HAAB SING N N 4 B73 PAZ OAB SING N N 5 B73 OAB HOAB SING N N 6 B73 PBA OAC SING N N 7 B73 OAC HOAC SING N N 8 B73 PAZ OAD SING N N 9 B73 OAD HOAD SING N N 10 B73 OAE PAZ DOUB N N 11 B73 OAF PBA DOUB N N 12 B73 PBA OAG SING N N 13 B73 OAG HOAG SING N N 14 B73 NAX CAH SING Y N 15 B73 CAH CAI DOUB Y N 16 B73 CAH HAH SING N N 17 B73 NAY CAI SING Y N 18 B73 CAI HAI SING N N 19 B73 CAJ NAX SING Y N 20 B73 CAJ NAY DOUB Y N 21 B73 CAJ HAJ SING N N 22 B73 CAK CAL SING N N 23 B73 CAK HAK SING N N 24 B73 CAK HAKA SING N N 25 B73 CAL CAM SING N N 26 B73 CAL HAL SING N N 27 B73 CAL HALA SING N N 28 B73 CAM CAN SING N N 29 B73 CAM HAM SING N N 30 B73 CAM HAMA SING N N 31 B73 CAN CAO SING N N 32 B73 CAN HAN SING N N 33 B73 CAN HANA SING N N 34 B73 CAO CAP SING N N 35 B73 CAO HAO SING N N 36 B73 CAO HAOA SING N N 37 B73 CAP CAQ SING N N 38 B73 CAP HAP SING N N 39 B73 CAP HAPA SING N N 40 B73 CAQ CAR SING N N 41 B73 CAQ HAQ SING N N 42 B73 CAQ HAQA SING N N 43 B73 CAR CAS SING N N 44 B73 CAR HAR SING N N 45 B73 CAR HARA SING N N 46 B73 CAS CAT SING N N 47 B73 CAS HAS SING N N 48 B73 CAS HASA SING N N 49 B73 CAT CAU SING N N 50 B73 CAT HAT SING N N 51 B73 CAT HATA SING N N 52 B73 CAU NAX SING N N 53 B73 CAU HAU SING N N 54 B73 CAU HAUA SING N N 55 B73 NAY CAV SING N N 56 B73 CAW CAV SING N N 57 B73 CAV HAV SING N N 58 B73 CAV HAVA SING N N 59 B73 CAW PBA SING N N 60 B73 CAW PAZ SING N N 61 B73 CAW HAW SING N N 62 # 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 B73 SMILES ACDLabs 12.01 "O=P(O)(O)C(P(=O)(O)O)C[n+]1ccn(c1)CCCCCCCCCCCC" B73 SMILES_CANONICAL CACTVS 3.370 "CCCCCCCCCCCCn1cc[n+](CC([P](O)(O)=O)[P](O)(O)=O)c1" B73 SMILES CACTVS 3.370 "CCCCCCCCCCCCn1cc[n+](CC([P](O)(O)=O)[P](O)(O)=O)c1" B73 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCCCCCCCCCCn1cc[n+](c1)CC(P(=O)(O)O)P(=O)(O)O" B73 SMILES "OpenEye OEToolkits" 1.7.0 "CCCCCCCCCCCCn1cc[n+](c1)CC(P(=O)(O)O)P(=O)(O)O" B73 InChI InChI 1.03 "InChI=1S/C17H34N2O6P2/c1-2-3-4-5-6-7-8-9-10-11-12-18-13-14-19(16-18)15-17(26(20,21)22)27(23,24)25/h13-14,16-17H,2-12,15H2,1H3,(H3-,20,21,22,23,24,25)/p+1" B73 InChIKey InChI 1.03 LPGGFVFFIYFOME-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 B73 "SYSTEMATIC NAME" ACDLabs 12.01 "3-(2,2-diphosphonoethyl)-1-dodecyl-1H-imidazol-3-ium" B73 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "[2-(3-dodecylimidazol-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 B73 "Create component" 2010-04-06 RCSB B73 "Modify aromatic_flag" 2011-06-04 RCSB B73 "Modify descriptor" 2011-06-04 RCSB #