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 #