data_K9H
# 
_chem_comp.id                                    K9H 
_chem_comp.name                                  "{2-[5-(decyloxy)pyridin-3-yl]ethane-1,1-diyl}bis(phosphonic acid)" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H31 N O7 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-05-26 
_chem_comp.pdbx_modified_date                    2012-05-18 
_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                        423.378 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     K9H 
_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        3RYW 
_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 
K9H CAA  CAA  C 0 1 N N N -14.470 -5.355  30.212 -13.271 0.852  -0.760 CAA  K9H 1  
K9H OAB  OAB  O 0 1 N N N -14.437 -12.529 14.689 5.637   2.927  0.818  OAB  K9H 2  
K9H OAC  OAC  O 0 1 N N N -18.873 -9.420  15.418 3.462   -1.857 -1.132 OAC  K9H 3  
K9H OAD  OAD  O 0 1 N N N -16.234 -13.828 16.003 6.478   1.958  -1.477 OAD  K9H 4  
K9H OAE  OAE  O 0 1 N N N -16.700 -13.029 13.588 6.993   0.800  0.707  OAE  K9H 5  
K9H OAF  OAF  O 0 1 N N N -18.752 -11.374 13.740 5.828   -1.734 -0.261 OAF  K9H 6  
K9H OAG  OAG  O 0 1 N N N -19.115 -11.838 16.193 5.359   -0.642 -2.487 OAG  K9H 7  
K9H CAH  CAH  C 0 1 Y N N -16.264 -7.615  15.332 2.493   -1.810 1.231  CAH  K9H 8  
K9H CAI  CAI  C 0 1 Y N N -16.550 -6.211  17.156 0.205   -1.765 0.964  CAI  K9H 9  
K9H CAJ  CAJ  C 0 1 Y N N -15.884 -8.514  17.517 1.412   0.304  0.973  CAJ  K9H 10 
K9H CAK  CAK  C 0 1 N N N -15.481 -6.430  29.768 -12.073 -0.079 -0.563 CAK  K9H 11 
K9H CAL  CAL  C 0 1 N N N -16.389 -5.899  28.648 -10.792 0.752  -0.467 CAL  K9H 12 
K9H CAM  CAM  C 0 1 N N N -15.821 -6.131  27.242 -9.594  -0.179 -0.270 CAM  K9H 13 
K9H CAN  CAN  C 0 1 N N N -16.752 -5.499  26.210 -8.313  0.652  -0.174 CAN  K9H 14 
K9H CAO  CAO  C 0 1 N N N -16.135 -5.499  24.823 -7.115  -0.278 0.023  CAO  K9H 15 
K9H CAP  CAP  C 0 1 N N N -17.148 -5.964  23.780 -5.833  0.553  0.119  CAP  K9H 16 
K9H CAQ  CAQ  C 0 1 N N N -16.809 -5.328  22.437 -4.635  -0.378 0.316  CAQ  K9H 17 
K9H CAR  CAR  C 0 1 N N N -16.696 -6.419  21.385 -3.354  0.453  0.412  CAR  K9H 18 
K9H CAS  CAS  C 0 1 N N N -16.699 -5.869  19.948 -2.156  -0.478 0.609  CAS  K9H 19 
K9H CAT  CAT  C 0 1 N N N -15.572 -10.019 15.456 3.906   0.262  1.263  CAT  K9H 20 
K9H NAU  NAU  N 0 1 Y N N -16.563 -6.426  15.848 1.332   -2.427 1.135  NAU  K9H 21 
K9H OAV  OAV  O 0 1 N N N -16.198 -7.033  19.337 -0.960  0.299  0.699  OAV  K9H 22 
K9H CAW  CAW  C 0 1 Y N N -15.913 -8.701  16.140 2.573   -0.432 1.153  CAW  K9H 23 
K9H CAX  CAX  C 0 1 Y N N -16.213 -7.240  18.012 0.204   -0.380 0.876  CAX  K9H 24 
K9H CAY  CAY  C 0 1 N N N -16.592 -11.141 15.700 4.433   0.580  -0.137 CAY  K9H 25 
K9H PAZ  PAZ  P 0 1 N N N -15.884 -12.666 14.942 5.952   1.578  -0.003 PAZ  K9H 26 
K9H PBA  PBA  P 0 1 N N N -18.391 -10.805 15.195 4.804   -0.975 -1.013 PBA  K9H 27 
K9H HAA  HAA  H 0 1 N N N -13.833 -5.759  31.013 -14.184 0.260  -0.828 HAA  K9H 28 
K9H HAAA HAAA H 0 0 N N N -13.843 -5.065  29.356 -13.344 1.535  0.086  HAAA K9H 29 
K9H HAAB HAAB H 0 0 N N N -15.012 -4.473  30.584 -13.140 1.424  -1.678 HAAB K9H 30 
K9H HOAB HOAB H 0 0 N N N -14.260 -12.682 13.768 5.295   2.774  1.710  HOAB K9H 31 
K9H HOAC HOAC H 0 0 N N N -19.320 -9.111  14.639 2.747   -1.422 -1.615 HOAC K9H 32 
K9H HOAD HOAD H 0 0 N N N -16.828 -14.453 15.604 6.688   1.192  -2.029 HOAD K9H 33 
K9H HOAG HOAG H 0 0 N N N -19.562 -12.507 15.688 5.578   -1.424 -3.012 HOAG K9H 34 
K9H HAH  HAH  H 0 1 N N N -16.293 -7.745  14.260 3.394   -2.388 1.376  HAH  K9H 35 
K9H HAI  HAI  H 0 1 N N N -16.801 -5.237  17.549 -0.727  -2.305 0.890  HAI  K9H 36 
K9H HAJ  HAJ  H 0 1 N N N -15.618 -9.320  18.184 1.445   1.381  0.909  HAJ  K9H 37 
K9H HAK  HAK  H 0 1 N N N -14.931 -7.308  29.397 -12.205 -0.651 0.356  HAK  K9H 38 
K9H HAKA HAKA H 0 0 N N N -16.103 -6.714  30.629 -12.000 -0.762 -1.409 HAKA K9H 39 
K9H HAL  HAL  H 0 1 N N N -17.357 -6.416  28.717 -10.660 1.324  -1.385 HAL  K9H 40 
K9H HALA HALA H 0 0 N N N -16.515 -4.816  28.793 -10.865 1.435  0.380  HALA K9H 41 
K9H HAM  HAM  H 0 1 N N N -14.824 -5.672  27.168 -9.725  -0.751 0.649  HAM  K9H 42 
K9H HAMA HAMA H 0 0 N N N -15.741 -7.211  27.052 -9.521  -0.862 -1.116 HAMA K9H 43 
K9H HAN  HAN  H 0 1 N N N -17.689 -6.075  26.180 -8.181  1.225  -1.092 HAN  K9H 44 
K9H HANA HANA H 0 0 N N N -16.954 -4.459  26.507 -8.385  1.336  0.673  HANA K9H 45 
K9H HAO  HAO  H 0 1 N N N -15.808 -4.478  24.576 -7.246  -0.850 0.942  HAO  K9H 46 
K9H HAOA HAOA H 0 0 N N N -15.272 -6.181  24.814 -7.042  -0.961 -0.823 HAOA K9H 47 
K9H HAP  HAP  H 0 1 N N N -17.108 -7.060  23.690 -5.702  1.125  -0.799 HAP  K9H 48 
K9H HAPA HAPA H 0 0 N N N -18.160 -5.660  24.087 -5.906  1.236  0.966  HAPA K9H 49 
K9H HAQ  HAQ  H 0 1 N N N -17.603 -4.622  22.152 -4.767  -0.950 1.235  HAQ  K9H 50 
K9H HAQA HAQA H 0 0 N N N -15.853 -4.790  22.514 -4.563  -1.061 -0.530 HAQA K9H 51 
K9H HAR  HAR  H 0 1 N N N -15.751 -6.959  21.547 -3.223  1.025  -0.506 HAR  K9H 52 
K9H HARA HARA H 0 0 N N N -17.554 -7.098  21.497 -3.427  1.136  1.259  HARA K9H 53 
K9H HAS  HAS  H 0 1 N N N -17.691 -5.562  19.586 -2.288  -1.050 1.528  HAS  K9H 54 
K9H HASA HASA H 0 0 N N N -16.068 -4.979  19.806 -2.083  -1.161 -0.237 HASA K9H 55 
K9H HAT  HAT  H 0 1 N N N -14.599 -10.358 15.841 3.787   1.189  1.825  HAT  K9H 56 
K9H HATA HATA H 0 0 N N N -15.525 -9.835  14.373 4.612   -0.388 1.779  HATA K9H 57 
K9H HAY  HAY  H 0 1 N N N -16.723 -11.246 16.787 3.679   1.138  -0.692 HAY  K9H 58 
# 
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 
K9H CAK CAA  SING N N 1  
K9H CAA HAA  SING N N 2  
K9H CAA HAAA SING N N 3  
K9H CAA HAAB SING N N 4  
K9H OAB PAZ  SING N N 5  
K9H OAB HOAB SING N N 6  
K9H PBA OAC  SING N N 7  
K9H OAC HOAC SING N N 8  
K9H PAZ OAD  SING N N 9  
K9H OAD HOAD SING N N 10 
K9H OAE PAZ  DOUB N N 11 
K9H OAF PBA  DOUB N N 12 
K9H PBA OAG  SING N N 13 
K9H OAG HOAG SING N N 14 
K9H CAH NAU  DOUB Y N 15 
K9H CAH CAW  SING Y N 16 
K9H CAH HAH  SING N N 17 
K9H NAU CAI  SING Y N 18 
K9H CAI CAX  DOUB Y N 19 
K9H CAI HAI  SING N N 20 
K9H CAW CAJ  DOUB Y N 21 
K9H CAJ CAX  SING Y N 22 
K9H CAJ HAJ  SING N N 23 
K9H CAL CAK  SING N N 24 
K9H CAK HAK  SING N N 25 
K9H CAK HAKA SING N N 26 
K9H CAM CAL  SING N N 27 
K9H CAL HAL  SING N N 28 
K9H CAL HALA SING N N 29 
K9H CAN CAM  SING N N 30 
K9H CAM HAM  SING N N 31 
K9H CAM HAMA SING N N 32 
K9H CAO CAN  SING N N 33 
K9H CAN HAN  SING N N 34 
K9H CAN HANA SING N N 35 
K9H CAP CAO  SING N N 36 
K9H CAO HAO  SING N N 37 
K9H CAO HAOA SING N N 38 
K9H CAQ CAP  SING N N 39 
K9H CAP HAP  SING N N 40 
K9H CAP HAPA SING N N 41 
K9H CAR CAQ  SING N N 42 
K9H CAQ HAQ  SING N N 43 
K9H CAQ HAQA SING N N 44 
K9H CAS CAR  SING N N 45 
K9H CAR HAR  SING N N 46 
K9H CAR HARA SING N N 47 
K9H OAV CAS  SING N N 48 
K9H CAS HAS  SING N N 49 
K9H CAS HASA SING N N 50 
K9H CAT CAY  SING N N 51 
K9H CAT CAW  SING N N 52 
K9H CAT HAT  SING N N 53 
K9H CAT HATA SING N N 54 
K9H CAX OAV  SING N N 55 
K9H PAZ CAY  SING N N 56 
K9H PBA CAY  SING N N 57 
K9H CAY HAY  SING N N 58 
# 
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 
K9H SMILES           ACDLabs              12.01 "O=P(O)(O)C(P(=O)(O)O)Cc1cncc(OCCCCCCCCCC)c1"                                                                                                             
K9H SMILES_CANONICAL CACTVS               3.370 "CCCCCCCCCCOc1cncc(CC([P](O)(O)=O)[P](O)(O)=O)c1"                                                                                                         
K9H SMILES           CACTVS               3.370 "CCCCCCCCCCOc1cncc(CC([P](O)(O)=O)[P](O)(O)=O)c1"                                                                                                         
K9H SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCCCCCCCCCOc1cc(cnc1)CC(P(=O)(O)O)P(=O)(O)O"                                                                                                             
K9H SMILES           "OpenEye OEToolkits" 1.7.2 "CCCCCCCCCCOc1cc(cnc1)CC(P(=O)(O)O)P(=O)(O)O"                                                                                                             
K9H InChI            InChI                1.03  "InChI=1S/C17H31NO7P2/c1-2-3-4-5-6-7-8-9-10-25-16-11-15(13-18-14-16)12-17(26(19,20)21)27(22,23)24/h11,13-14,17H,2-10,12H2,1H3,(H2,19,20,21)(H2,22,23,24)" 
K9H InChIKey         InChI                1.03  CXNUSEYMNGPVLV-UHFFFAOYSA-N                                                                                                                               
# 
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 
K9H "SYSTEMATIC NAME" ACDLabs              12.01 "{2-[5-(decyloxy)pyridin-3-yl]ethane-1,1-diyl}bis(phosphonic acid)" 
K9H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "[2-(5-decoxypyridin-3-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 
K9H "Create component"     2011-05-26 RCSB 
K9H "Modify aromatic_flag" 2011-06-04 RCSB 
K9H "Modify descriptor"    2011-06-04 RCSB 
# 
