data_H86 # _chem_comp.id H86 _chem_comp.name "3-(decyloxy)-5-(3,5-difluorophenyl)-1-(2,2-diphosphonoethyl)pyridinium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H34 F2 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 2007-08-20 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 536.463 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H86 _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 2Z78 _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 H86 CAA CAA C 0 1 N N N 39.290 53.708 12.416 13.656 -1.438 0.541 CAA H86 1 H86 CAP CAP C 0 1 N N N 38.087 54.640 12.256 12.411 -0.549 0.545 CAP H86 2 H86 CAQ CAQ C 0 1 N N N 36.780 53.849 12.209 11.171 -1.407 0.289 CAQ H86 3 H86 CAR CAR C 0 1 N N N 36.696 53.008 10.935 9.926 -0.518 0.292 CAR H86 4 H86 CAS CAS C 0 1 N N N 35.407 52.185 10.900 8.685 -1.376 0.036 CAS H86 5 H86 CAT CAT C 0 1 N N N 35.235 51.518 9.534 7.440 -0.487 0.040 CAT H86 6 H86 CAU CAU C 0 1 N N N 33.960 50.675 9.493 6.200 -1.345 -0.216 CAU H86 7 H86 CAV CAV C 0 1 N N N 32.794 51.473 10.080 4.955 -0.456 -0.212 CAV H86 8 H86 CAW CAW C 0 1 N N N 31.557 51.366 9.188 3.714 -1.314 -0.468 CAW H86 9 H86 CAX CAX C 0 1 N N N 31.146 49.910 8.969 2.469 -0.425 -0.464 CAX H86 10 H86 OAZ OAZ O 0 1 N N N 30.908 49.329 10.257 1.311 -1.226 -0.703 OAZ H86 11 H86 CBC CBC C 0 1 Y N N 30.254 48.143 10.133 0.112 -0.586 -0.732 CBC H86 12 H86 CAM CAM C 0 1 Y N N 29.550 47.658 11.227 0.044 0.787 -0.535 CAM H86 13 H86 CAN CAN C 0 1 Y N N 30.333 47.394 8.963 -1.059 -1.295 -0.964 CAN H86 14 H86 NBG NBG N 1 1 Y N N 29.693 46.150 8.892 -2.227 -0.684 -0.995 NBG H86 15 H86 CAY CAY C 0 1 N N N 29.813 45.309 7.679 -3.435 -1.473 -1.243 CAY H86 16 H86 CBF CBF C 0 1 N N N 29.223 45.979 6.435 -3.894 -2.129 0.061 CBF H86 17 H86 PBI PBI P 0 1 N N N 29.763 45.103 4.911 -4.423 -0.839 1.236 PBI H86 18 H86 OAF OAF O 0 1 N N N 28.897 45.720 3.698 -5.543 -0.069 0.651 OAF H86 19 H86 OAG OAG O 0 1 N N N 31.285 45.529 4.618 -4.906 -1.529 2.608 OAG H86 20 H86 OAC OAC O 0 1 N N N 29.576 43.643 5.064 -3.190 0.151 1.537 OAC H86 21 H86 PBH PBH P 0 1 N N N 27.387 46.055 6.482 -5.290 -3.250 -0.281 PBH H86 22 H86 OAD OAD O 0 1 N N N 26.794 44.567 6.306 -4.821 -4.393 -1.313 OAD H86 23 H86 OAE OAE O 0 1 N N N 26.947 46.473 7.972 -5.777 -3.935 1.093 OAE H86 24 H86 OAB OAB O 0 1 N N N 26.886 47.001 5.460 -6.408 -2.480 -0.871 OAB H86 25 H86 CAO CAO C 0 1 Y N N 28.986 45.663 9.998 -2.338 0.615 -0.807 CAO H86 26 H86 CBE CBE C 0 1 Y N N 28.927 46.417 11.164 -1.211 1.400 -0.573 CBE H86 27 H86 CBD CBD C 0 1 Y N N 28.332 45.885 12.300 -1.342 2.863 -0.363 CBD H86 28 H86 CAK CAK C 0 1 Y N N 28.366 44.509 12.492 -0.209 3.639 -0.130 CAK H86 29 H86 CBA CBA C 0 1 Y N N 27.890 43.965 13.678 -0.336 5.002 0.065 CBA H86 30 H86 FAH FAH F 0 1 N N N 27.969 42.636 13.884 0.762 5.756 0.292 FAH H86 31 H86 CAJ CAJ C 0 1 Y N N 27.371 44.793 14.665 -1.587 5.596 0.029 CAJ H86 32 H86 CBB CBB C 0 1 Y N N 27.334 46.168 14.465 -2.716 4.827 -0.202 CBB H86 33 H86 FAI FAI F 0 1 N N N 26.857 46.966 15.440 -3.933 5.411 -0.237 FAI H86 34 H86 CAL CAL C 0 1 Y N N 27.813 46.721 13.283 -2.598 3.465 -0.404 CAL H86 35 H86 HAA1 1HAA H 0 0 N N N 39.715 53.484 11.427 13.567 -2.191 1.324 HAA1 H86 36 H86 HAA2 2HAA H 0 0 N N N 40.052 54.197 13.040 13.748 -1.930 -0.427 HAA2 H86 37 H86 HAA3 3HAA H 0 0 N N N 38.967 52.772 12.896 14.540 -0.826 0.723 HAA3 H86 38 H86 HAP1 1HAP H 0 0 N N N 38.196 55.205 11.319 12.319 -0.057 1.513 HAP1 H86 39 H86 HAP2 2HAP H 0 0 N N N 38.054 55.320 13.120 12.500 0.204 -0.239 HAP2 H86 40 H86 HAQ1 1HAQ H 0 0 N N N 35.935 54.553 12.230 11.263 -1.899 -0.680 HAQ1 H86 41 H86 HAQ2 2HAQ H 0 0 N N N 36.745 53.176 13.078 11.082 -2.160 1.072 HAQ2 H86 42 H86 HAR1 1HAR H 0 0 N N N 37.557 52.324 10.902 9.833 -0.026 1.261 HAR1 H86 43 H86 HAR2 2HAR H 0 0 N N N 36.702 53.685 10.068 10.014 0.235 -0.491 HAR2 H86 44 H86 HAS1 1HAS H 0 0 N N N 34.550 52.849 11.088 8.777 -1.868 -0.932 HAS1 H86 45 H86 HAS2 2HAS H 0 0 N N N 35.461 51.405 11.674 8.596 -2.129 0.820 HAS2 H86 46 H86 HAT1 1HAT H 0 0 N N N 36.101 50.867 9.343 7.348 0.005 1.008 HAT1 H86 47 H86 HAT2 2HAT H 0 0 N N N 35.162 52.303 8.766 7.529 0.266 -0.743 HAT2 H86 48 H86 HAU1 1HAU H 0 0 N N N 33.732 50.409 8.450 6.292 -1.837 -1.184 HAU1 H86 49 H86 HAU2 2HAU H 0 0 N N N 34.109 49.760 10.085 6.111 -2.098 0.567 HAU2 H86 50 H86 HAV1 1HAV H 0 0 N N N 33.088 52.530 10.160 4.863 0.036 0.756 HAV1 H86 51 H86 HAV2 2HAV H 0 0 N N N 32.550 51.064 11.071 5.043 0.297 -0.995 HAV2 H86 52 H86 HAW1 1HAW H 0 0 N N N 31.784 51.820 8.212 3.806 -1.806 -1.436 HAW1 H86 53 H86 HAW2 2HAW H 0 0 N N N 30.726 51.888 9.685 3.625 -2.067 0.315 HAW2 H86 54 H86 HAX1 1HAX H 0 0 N N N 30.232 49.863 8.358 2.377 0.067 0.504 HAX1 H86 55 H86 HAX2 2HAX H 0 0 N N N 31.938 49.361 8.439 2.558 0.328 -1.248 HAX2 H86 56 H86 HAM HAM H 0 1 N N N 29.486 48.247 12.130 0.938 1.366 -0.355 HAM H86 57 H86 HAN HAN H 0 1 N N N 30.885 47.770 8.114 -1.012 -2.362 -1.123 HAN H86 58 H86 HAY1 1HAY H 0 0 N N N 29.274 44.367 7.855 -4.224 -0.821 -1.619 HAY1 H86 59 H86 HAY2 2HAY H 0 0 N N N 30.884 45.142 7.493 -3.220 -2.245 -1.982 HAY2 H86 60 H86 HBF HBF H 0 1 N N N 29.602 47.012 6.424 -3.069 -2.697 0.492 HBF H86 61 H86 HOAG HOAG H 0 0 N N N 31.416 45.613 3.681 -5.202 -0.901 3.281 HOAG H86 62 H86 HOAC HOAC H 0 0 N N N 29.536 43.237 4.206 -2.419 -0.287 1.923 HOAC H86 63 H86 HOAD HOAD H 0 0 N N N 26.677 44.379 5.382 -4.604 -4.061 -2.195 HOAD H86 64 H86 HOAE HOAE H 0 0 N N N 27.719 46.555 8.519 -6.075 -3.304 1.763 HOAE H86 65 H86 HAO HAO H 0 1 N N N 28.489 44.706 9.945 -3.313 1.077 -0.840 HAO H86 66 H86 HAK HAK H 0 1 N N N 28.762 43.864 11.721 0.767 3.177 -0.102 HAK H86 67 H86 HAJ HAJ H 0 1 N N N 26.997 44.370 15.586 -1.682 6.660 0.183 HAJ H86 68 H86 HAL HAL H 0 1 N N N 27.782 47.790 13.129 -3.478 2.867 -0.589 HAL H86 69 # 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 H86 OAF PBI DOUB N N 1 H86 OAG PBI SING N N 2 H86 PBI OAC SING N N 3 H86 PBI CBF SING N N 4 H86 OAB PBH DOUB N N 5 H86 OAD PBH SING N N 6 H86 CBF PBH SING N N 7 H86 CBF CAY SING N N 8 H86 PBH OAE SING N N 9 H86 CAY NBG SING N N 10 H86 NBG CAN DOUB Y N 11 H86 NBG CAO SING Y N 12 H86 CAN CBC SING Y N 13 H86 CAX CAW SING N N 14 H86 CAX OAZ SING N N 15 H86 CAW CAV SING N N 16 H86 CAU CAT SING N N 17 H86 CAU CAV SING N N 18 H86 CAT CAS SING N N 19 H86 CAO CBE DOUB Y N 20 H86 CBC OAZ SING N N 21 H86 CBC CAM DOUB Y N 22 H86 CAS CAR SING N N 23 H86 CAR CAQ SING N N 24 H86 CBE CAM SING Y N 25 H86 CBE CBD SING Y N 26 H86 CAQ CAP SING N N 27 H86 CAP CAA SING N N 28 H86 CBD CAK DOUB Y N 29 H86 CBD CAL SING Y N 30 H86 CAK CBA SING Y N 31 H86 CAL CBB DOUB Y N 32 H86 CBA FAH SING N N 33 H86 CBA CAJ DOUB Y N 34 H86 CBB CAJ SING Y N 35 H86 CBB FAI SING N N 36 H86 CAA HAA1 SING N N 37 H86 CAA HAA2 SING N N 38 H86 CAA HAA3 SING N N 39 H86 CAP HAP1 SING N N 40 H86 CAP HAP2 SING N N 41 H86 CAQ HAQ1 SING N N 42 H86 CAQ HAQ2 SING N N 43 H86 CAR HAR1 SING N N 44 H86 CAR HAR2 SING N N 45 H86 CAS HAS1 SING N N 46 H86 CAS HAS2 SING N N 47 H86 CAT HAT1 SING N N 48 H86 CAT HAT2 SING N N 49 H86 CAU HAU1 SING N N 50 H86 CAU HAU2 SING N N 51 H86 CAV HAV1 SING N N 52 H86 CAV HAV2 SING N N 53 H86 CAW HAW1 SING N N 54 H86 CAW HAW2 SING N N 55 H86 CAX HAX1 SING N N 56 H86 CAX HAX2 SING N N 57 H86 CAM HAM SING N N 58 H86 CAN HAN SING N N 59 H86 CAY HAY1 SING N N 60 H86 CAY HAY2 SING N N 61 H86 CBF HBF SING N N 62 H86 OAG HOAG SING N N 63 H86 OAC HOAC SING N N 64 H86 OAD HOAD SING N N 65 H86 OAE HOAE SING N N 66 H86 CAO HAO SING N N 67 H86 CAK HAK SING N N 68 H86 CAJ HAJ SING N N 69 H86 CAL HAL SING N N 70 # 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 H86 SMILES ACDLabs 10.04 "O=P(O)(O)C(P(=O)(O)O)C[n+]1cc(cc(OCCCCCCCCCC)c1)c2cc(F)cc(F)c2" H86 SMILES_CANONICAL CACTVS 3.341 "CCCCCCCCCCOc1cc(c[n+](CC([P](O)(O)=O)[P](O)(O)=O)c1)c2cc(F)cc(F)c2" H86 SMILES CACTVS 3.341 "CCCCCCCCCCOc1cc(c[n+](CC([P](O)(O)=O)[P](O)(O)=O)c1)c2cc(F)cc(F)c2" H86 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCOc1cc(c[n+](c1)CC(P(=O)(O)O)P(=O)(O)O)c2cc(cc(c2)F)F" H86 SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCOc1cc(c[n+](c1)CC(P(=O)(O)O)P(=O)(O)O)c2cc(cc(c2)F)F" H86 InChI InChI 1.03 "InChI=1S/C23H33F2NO7P2/c1-2-3-4-5-6-7-8-9-10-33-22-13-19(18-11-20(24)14-21(25)12-18)15-26(16-22)17-23(34(27,28)29)35(30,31)32/h11-16,23H,2-10,17H2,1H3,(H3-,27,28,29,30,31,32)/p+1" H86 InChIKey InChI 1.03 JONDYIHZOFRLBH-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 H86 "SYSTEMATIC NAME" ACDLabs 10.04 "3-(decyloxy)-5-(3,5-difluorophenyl)-1-(2,2-diphosphonoethyl)pyridinium" H86 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[2-[3-decoxy-5-(3,5-difluorophenyl)pyridin-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 H86 "Create component" 2007-08-20 RCSB H86 "Modify aromatic_flag" 2011-06-04 RCSB H86 "Modify descriptor" 2011-06-04 RCSB #