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                    2008-10-14 
_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 N N 11 
H86 NBG CAO  SING N N 12 
H86 CAN CBC  SING N 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 N N 20 
H86 CBC OAZ  SING N N 21 
H86 CBC CAM  DOUB N N 22 
H86 CAS CAR  SING N N 23 
H86 CAR CAQ  SING N N 24 
H86 CBE CAM  SING N N 25 
H86 CBE CBD  SING N N 26 
H86 CAQ CAP  SING N N 27 
H86 CAP CAA  SING N N 28 
H86 CBD CAK  DOUB N N 29 
H86 CBD CAL  SING N N 30 
H86 CAK CBA  SING N N 31 
H86 CAL CBB  DOUB N N 32 
H86 CBA FAH  SING Y N 33 
H86 CBA CAJ  DOUB N N 34 
H86 CBB CAJ  SING Y N 35 
H86 CBB FAI  SING N N 36 
H86 CAA HAA1 SING Y N 37 
H86 CAA HAA2 SING Y 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 Y N 56 
H86 CAX HAX2 SING N N 57 
H86 CAM HAM  SING Y N 58 
H86 CAN HAN  SING N N 59 
H86 CAY HAY1 SING Y N 60 
H86 CAY HAY2 SING Y N 61 
H86 CBF HBF  SING Y N 62 
H86 OAG HOAG SING N N 63 
H86 OAC HOAC SING N N 64 
H86 OAD HOAD SING Y N 65 
H86 OAE HOAE SING N N 66 
H86 CAO HAO  SING Y N 67 
H86 CAK HAK  SING N N 68 
H86 CAJ HAJ  SING Y 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 InChI            InChI                1.02b 
InChI=1/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/fC23H34F2NO7P2/h27-28,30-31H/q+1 
H86 InChIKey         InChI                1.02b JONDYIHZOFRLBH-OYDIVLBKCB 
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 
# 
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" 
# 
