data_I0Q
# 
_chem_comp.id                                    I0Q 
_chem_comp.name                                  "(2R)-4-[4-[5-[4-[[4-(acetamidomethyl)piperidin-1-ium-1-yl]methyl]-6-[3,5-bis(chloranyl)phenyl]pyridin-2-yl]oxypyrimidin-2-yl]piperazin-1-ium-1-yl]-2-methyl-butanoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H42 Cl2 N7 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2022-02-08 
_chem_comp.pdbx_modified_date                    2022-08-22 
_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                        671.637 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     I0Q 
_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        7QY2 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
I0Q CAA C1  C  0  1 N N N 55.160 -29.745 5.094   12.689 -0.849 -1.311 CAA I0Q 1  
I0Q CAB C2  C  0  1 N N N 54.589 -29.228 3.766   11.311 -0.519 -1.826 CAB I0Q 2  
I0Q CAE C3  C  0  1 N N N 53.448 -29.802 1.678   8.922  -0.185 -1.482 CAE I0Q 3  
I0Q CAF C4  C  0  1 N N N 52.735 -31.012 1.084   7.920  -0.238 -0.327 CAF I0Q 4  
I0Q CAG C5  C  0  1 N N N 51.495 -31.349 1.911   6.544  0.217  -0.822 CAG I0Q 5  
I0Q CAH C6  C  0  1 N N N 50.785 -32.554 1.280   5.529  0.086  0.316  CAH I0Q 6  
I0Q CAJ C7  C  0  1 N N N 51.548 -31.923 -0.929  6.753  -1.735 1.295  CAJ I0Q 7  
I0Q CAK C8  C  0  1 N N N 52.306 -30.716 -0.358  7.815  -1.674 0.195  CAK I0Q 8  
I0Q CAL C9  C  0  1 N N N 49.673 -33.474 -0.691  4.425  -1.447 1.791  CAL I0Q 9  
I0Q CAM C10 C  0  1 Y N N 49.061 -33.245 -1.966  3.075  -1.133 1.202  CAM I0Q 10 
I0Q CAN C11 C  0  1 Y N N 49.697 -33.663 -3.119  2.299  -2.132 0.637  CAN I0Q 11 
I0Q CAO C12 C  0  1 Y N N 49.092 -33.446 -4.360  1.058  -1.810 0.102  CAO I0Q 12 
I0Q CAQ C13 C  0  1 Y N N 47.246 -32.429 -3.366  1.327  0.416  0.666  CAQ I0Q 13 
I0Q CAR C14 C  0  1 Y N N 47.818 -32.625 -2.101  2.579  0.161  1.218  CAR I0Q 14 
I0Q CAS C15 C  0  1 Y N N 46.014 -31.777 -3.553  0.786  1.797  0.677  CAS I0Q 15 
I0Q CAT C16 C  0  1 Y N N 45.608 -30.790 -2.658  -0.548 2.028  0.347  CAT I0Q 16 
I0Q CAU C17 C  0  1 Y N N 44.405 -30.111 -2.836  -1.047 3.316  0.360  CAU I0Q 17 
I0Q CAW C18 C  0  1 Y N N 43.589 -30.407 -3.920  -0.224 4.376  0.700  CAW I0Q 18 
I0Q CAX C19 C  0  1 Y N N 43.995 -31.378 -4.831  1.102  4.152  1.028  CAX I0Q 19 
I0Q CAZ C20 C  0  1 Y N N 45.201 -32.055 -4.651  1.609  2.867  1.024  CAZ I0Q 20 
I0Q CBB C21 C  0  1 Y N N 49.196 -34.014 -6.663  -1.029 -2.817 -0.134 CBB I0Q 21 
I0Q CBC C22 C  0  1 Y N N 49.824 -33.469 -7.769  -1.890 -3.711 -0.762 CBC I0Q 22 
I0Q CBE C23 C  0  1 Y N N 48.112 -34.365 -9.130  -3.632 -2.884 0.494  CBE I0Q 23 
I0Q CBG C24 C  0  1 Y N N 48.044 -34.758 -6.804  -1.550 -1.962 0.831  CBG I0Q 24 
I0Q CBI C25 C  0  1 N N N 48.330 -34.020 -11.484 -5.297 -1.925 1.855  CBI I0Q 25 
I0Q CBJ C26 C  0  1 N N N 48.361 -35.026 -12.599 -6.777 -2.035 2.228  CBJ I0Q 26 
I0Q CBL C27 C  0  1 N N N 47.114 -36.363 -14.086 -7.315 -0.467 0.495  CBL I0Q 27 
I0Q CBM C28 C  0  1 N N N 45.739 -36.857 -14.472 -8.261 -0.176 -0.673 CBM I0Q 28 
I0Q CBN C29 C  0  1 N N R 45.788 -37.497 -15.855 -7.964 1.216  -1.234 CBN I0Q 29 
I0Q CBO C30 C  0  1 N N N 46.652 -38.747 -15.910 -6.558 1.233  -1.838 CBO I0Q 30 
I0Q CBP C31 C  0  1 N N N 44.346 -37.913 -16.142 -8.973 1.553  -2.302 CBP I0Q 31 
I0Q CBS C32 C  0  1 N N N 46.654 -36.383 -11.696 -7.290 -2.818 0.018  CBS I0Q 32 
I0Q CBT C33 C  0  1 N N N 46.445 -35.471 -10.505 -5.814 -2.713 -0.373 CBT I0Q 33 
I0Q NAD N1  N  0  1 N N N 54.036 -30.158 2.987   10.261 -0.505 -0.981 NAD I0Q 34 
I0Q NAI N2  N  1  1 N N N 50.360 -32.286 -0.126  5.456  -1.313 0.752  NAI I0Q 35 
I0Q NAP N3  N  0  1 Y N N 47.907 -32.838 -4.468  0.613  -0.566 0.127  NAP I0Q 36 
I0Q NBD N4  N  0  1 Y N N 49.244 -33.663 -9.007  -3.169 -3.716 -0.426 NBD I0Q 37 
I0Q NBF N5  N  0  1 Y N N 47.512 -34.919 -8.068  -2.840 -2.023 1.116  NBF I0Q 38 
I0Q NBH N6  N  0  1 N N N 47.607 -34.573 -10.332 -4.979 -2.918 0.819  NBH I0Q 39 
I0Q NBK N7  N  1  1 N N N 47.025 -35.570 -12.860 -7.601 -1.803 1.034  NBK I0Q 40 
I0Q OAC O1  O  0  1 N N N 54.643 -28.039 3.471   11.147 -0.268 -3.001 OAC I0Q 41 
I0Q OBA O2  O  0  1 N N N 49.783 -33.853 -5.462  0.293  -2.784 -0.452 OBA I0Q 42 
I0Q OBQ O3  O  -1 1 N N N 44.037 -39.081 -15.827 -9.428 2.682  -2.376 OBQ I0Q 43 
I0Q OBR O4  O  0  1 N N N 43.565 -37.038 -16.584 -9.334 0.697  -3.091 OBR I0Q 44 
I0Q CL1 CL1 CL 0  0 N N N 43.938 -28.871 -1.708  -2.709 3.606  -0.051 CL1 I0Q 45 
I0Q CL2 CL2 CL 0  0 N N N 42.976 -31.720 -6.192  2.125  5.486  1.459  CL2 I0Q 46 
I0Q HAB H1  H  0  1 N N N 55.584 -28.905 5.663   12.854 -1.924 -1.377 HAB I0Q 47 
I0Q HAC H2  H  0  1 N N N 54.357 -30.217 5.679   13.435 -0.329 -1.911 HAC I0Q 48 
I0Q HAA H3  H  0  1 N N N 55.948 -30.485 4.891   12.773 -0.531 -0.271 HAA I0Q 49 
I0Q HAF H4  H  0  1 N N N 54.247 -29.478 0.995   8.637  -0.910 -2.244 HAF I0Q 50 
I0Q HAE H5  H  0  1 N N N 52.726 -28.983 1.813   8.925  0.815  -1.914 HAE I0Q 51 
I0Q HAG H6  H  0  1 N N N 53.418 -31.874 1.088   8.254  0.419  0.476  HAG I0Q 52 
I0Q HAH H7  H  0  1 N N N 51.794 -31.595 2.941   6.598  1.257  -1.143 HAH I0Q 53 
I0Q HAI H8  H  0  1 N N N 50.814 -30.485 1.924   6.234  -0.407 -1.660 HAI I0Q 54 
I0Q HAK H9  H  0  1 N N N 49.895 -32.794 1.879   5.840  0.711  1.153  HAK I0Q 55 
I0Q HAJ H10 H  0  1 N N N 51.473 -33.413 1.285   4.549  0.409  -0.033 HAJ I0Q 56 
I0Q HAM H11 H  0  1 N N N 51.221 -31.681 -1.951  6.676  -2.756 1.669  HAM I0Q 57 
I0Q HAL H12 H  0  1 N N N 52.230 -32.785 -0.957  7.038  -1.071 2.111  HAL I0Q 58 
I0Q HAO H13 H  0  1 N N N 53.197 -30.520 -0.972  7.531  -2.338 -0.622 HAO I0Q 59 
I0Q HAN H14 H  0  1 N N N 51.650 -29.833 -0.371  8.777  -1.985 0.600  HAN I0Q 60 
I0Q HAQ H15 H  0  1 N N N 48.891 -33.789 0.016   4.637  -0.754 2.605  HAQ I0Q 61 
I0Q HAP H16 H  0  1 N N N 50.413 -34.280 -0.803  4.426  -2.468 2.174  HAP I0Q 62 
I0Q HAR H17 H  0  1 N N N 50.657 -34.155 -3.062  2.656  -3.151 0.612  HAR I0Q 63 
I0Q HAS H18 H  0  1 N N N 47.290 -32.292 -1.220  3.156  0.962  1.656  HAS I0Q 64 
I0Q HAT H19 H  0  1 N N N 46.236 -30.548 -1.813  -1.190 1.202  0.082  HAT I0Q 65 
I0Q HAW H20 H  0  1 N N N 42.650 -29.890 -4.055  -0.618 5.382  0.709  HAW I0Q 66 
I0Q HAZ H21 H  0  1 N N N 45.508 -32.801 -5.369  2.644  2.693  1.280  HAZ I0Q 67 
I0Q HBC H22 H  0  1 N N N 50.741 -32.908 -7.667  -1.518 -4.392 -1.513 HBC I0Q 68 
I0Q HBG H23 H  0  1 N N N 47.568 -35.205 -5.944  -0.909 -1.259 1.342  HBG I0Q 69 
I0Q HBJ H24 H  0  1 N N N 49.360 -33.775 -11.185 -5.091 -0.924 1.475  HBJ I0Q 70 
I0Q HBI H25 H  0  1 N N N 47.822 -33.108 -11.830 -4.684 -2.111 2.738  HBI I0Q 71 
I0Q HBL H26 H  0  1 N N N 49.035 -35.849 -12.321 -6.979 -3.032 2.621  HBL I0Q 72 
I0Q HBK H27 H  0  1 N N N 48.734 -34.539 -13.512 -7.017 -1.290 2.986  HBK I0Q 73 
I0Q HBN H28 H  0  1 N N N 47.778 -37.224 -13.918 -6.284 -0.429 0.145  HBN I0Q 74 
I0Q HBM H29 H  0  1 N N N 47.520 -35.740 -14.896 -7.462 0.279  1.276  HBM I0Q 75 
I0Q HBP H30 H  0  1 N N N 45.038 -36.010 -14.487 -8.114 -0.922 -1.454 HBP I0Q 76 
I0Q HBO H31 H  0  1 N N N 45.399 -37.602 -13.737 -9.292 -0.214 -0.323 HBO I0Q 77 
I0Q HBQ H32 H  0  1 N N N 46.128 -36.764 -16.602 -8.024 1.952  -0.432 HBQ I0Q 78 
I0Q HBT H33 H  0  1 N N N 47.699 -38.479 -15.707 -6.498 0.498  -2.640 HBT I0Q 79 
I0Q HBR H34 H  0  1 N N N 46.304 -39.466 -15.154 -6.346 2.225  -2.238 HBR I0Q 80 
I0Q HBS H35 H  0  1 N N N 46.577 -39.201 -16.909 -5.828 0.990  -1.066 HBS I0Q 81 
I0Q HBU H36 H  0  1 N N N 45.724 -36.930 -11.909 -7.911 -2.652 -0.862 HBU I0Q 82 
I0Q HBV H37 H  0  1 N N N 47.459 -37.100 -11.475 -7.490 -3.810 0.422  HBV I0Q 83 
I0Q HBX H38 H  0  1 N N N 45.541 -34.866 -10.666 -5.580 -3.476 -1.116 HBX I0Q 84 
I0Q HBW H39 H  0  1 N N N 46.321 -36.082 -9.599  -5.617 -1.726 -0.790 HBW I0Q 85 
I0Q HAD H40 H  0  1 N N N 54.019 -31.110 3.292   10.392 -0.707 -0.041 HAD I0Q 86 
I0Q HBY H41 H  0  1 N Y N 49.723 -31.515 -0.126  5.216  -1.897 -0.035 HBY I0Q 87 
I0Q HBZ H42 H  0  1 N Y N 46.369 -34.825 -12.980 -8.577 -1.864 1.282  HBZ I0Q 88 
# 
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 
I0Q OBR CBP DOUB N N 1  
I0Q CBP CBN SING N N 2  
I0Q CBP OBQ SING N N 3  
I0Q CBO CBN SING N N 4  
I0Q CBN CBM SING N N 5  
I0Q CBM CBL SING N N 6  
I0Q CBL NBK SING N N 7  
I0Q NBK CBJ SING N N 8  
I0Q NBK CBS SING N N 9  
I0Q CBJ CBI SING N N 10 
I0Q CBS CBT SING N N 11 
I0Q CBI NBH SING N N 12 
I0Q CBT NBH SING N N 13 
I0Q NBH CBE SING N N 14 
I0Q CBE NBD DOUB Y N 15 
I0Q CBE NBF SING Y N 16 
I0Q NBD CBC SING Y N 17 
I0Q NBF CBG DOUB Y N 18 
I0Q CBC CBB DOUB Y N 19 
I0Q CBG CBB SING Y N 20 
I0Q CBB OBA SING N N 21 
I0Q CL2 CAX SING N N 22 
I0Q OBA CAO SING N N 23 
I0Q CAX CAZ DOUB Y N 24 
I0Q CAX CAW SING Y N 25 
I0Q CAZ CAS SING Y N 26 
I0Q NAP CAO DOUB Y N 27 
I0Q NAP CAQ SING Y N 28 
I0Q CAO CAN SING Y N 29 
I0Q CAW CAU DOUB Y N 30 
I0Q CAS CAQ SING N N 31 
I0Q CAS CAT DOUB Y N 32 
I0Q CAQ CAR DOUB Y N 33 
I0Q CAN CAM DOUB Y N 34 
I0Q CAU CAT SING Y N 35 
I0Q CAU CL1 SING N N 36 
I0Q CAR CAM SING Y N 37 
I0Q CAM CAL SING N N 38 
I0Q CAJ CAK SING N N 39 
I0Q CAJ NAI SING N N 40 
I0Q CAL NAI SING N N 41 
I0Q CAK CAF SING N N 42 
I0Q NAI CAH SING N N 43 
I0Q CAF CAE SING N N 44 
I0Q CAF CAG SING N N 45 
I0Q CAH CAG SING N N 46 
I0Q CAE NAD SING N N 47 
I0Q NAD CAB SING N N 48 
I0Q OAC CAB DOUB N N 49 
I0Q CAB CAA SING N N 50 
I0Q CAA HAB SING N N 51 
I0Q CAA HAC SING N N 52 
I0Q CAA HAA SING N N 53 
I0Q CAE HAF SING N N 54 
I0Q CAE HAE SING N N 55 
I0Q CAF HAG SING N N 56 
I0Q CAG HAH SING N N 57 
I0Q CAG HAI SING N N 58 
I0Q CAH HAK SING N N 59 
I0Q CAH HAJ SING N N 60 
I0Q CAJ HAM SING N N 61 
I0Q CAJ HAL SING N N 62 
I0Q CAK HAO SING N N 63 
I0Q CAK HAN SING N N 64 
I0Q CAL HAQ SING N N 65 
I0Q CAL HAP SING N N 66 
I0Q CAN HAR SING N N 67 
I0Q CAR HAS SING N N 68 
I0Q CAT HAT SING N N 69 
I0Q CAW HAW SING N N 70 
I0Q CAZ HAZ SING N N 71 
I0Q CBC HBC SING N N 72 
I0Q CBG HBG SING N N 73 
I0Q CBI HBJ SING N N 74 
I0Q CBI HBI SING N N 75 
I0Q CBJ HBL SING N N 76 
I0Q CBJ HBK SING N N 77 
I0Q CBL HBN SING N N 78 
I0Q CBL HBM SING N N 79 
I0Q CBM HBP SING N N 80 
I0Q CBM HBO SING N N 81 
I0Q CBN HBQ SING N N 82 
I0Q CBO HBT SING N N 83 
I0Q CBO HBR SING N N 84 
I0Q CBO HBS SING N N 85 
I0Q CBS HBU SING N N 86 
I0Q CBS HBV SING N N 87 
I0Q CBT HBX SING N N 88 
I0Q CBT HBW SING N N 89 
I0Q NAD HAD SING N N 90 
I0Q NAI HBY SING N N 91 
I0Q NBK HBZ SING N N 92 
# 
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 
I0Q InChI            InChI                1.06  "InChI=1S/C33H41Cl2N7O4/c1-22(32(44)45)3-6-40-9-11-42(12-10-40)33-37-19-29(20-38-33)46-31-14-25(13-30(39-31)26-15-27(34)17-28(35)16-26)21-41-7-4-24(5-8-41)18-36-23(2)43/h13-17,19-20,22,24H,3-12,18,21H2,1-2H3,(H,36,43)(H,44,45)/p+1/t22-/m1/s1" 
I0Q InChIKey         InChI                1.06  GOXVJENOKGAJKU-JOCHJYFZSA-O                                                                                                                                                                                                                        
I0Q SMILES_CANONICAL CACTVS               3.385 "C[C@H](CC[NH+]1CCN(CC1)c2ncc(Oc3cc(C[NH+]4CCC(CC4)CNC(C)=O)cc(n3)c5cc(Cl)cc(Cl)c5)cn2)C([O-])=O"                                                                                                                                                  
I0Q SMILES           CACTVS               3.385 "C[CH](CC[NH+]1CCN(CC1)c2ncc(Oc3cc(C[NH+]4CCC(CC4)CNC(C)=O)cc(n3)c5cc(Cl)cc(Cl)c5)cn2)C([O-])=O"                                                                                                                                                   
I0Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](CC[NH+]1CCN(CC1)c2ncc(cn2)Oc3cc(cc(n3)c4cc(cc(c4)Cl)Cl)C[NH+]5CCC(CC5)CNC(=O)C)C(=O)[O-]"                                                                                                                                                  
I0Q SMILES           "OpenEye OEToolkits" 2.0.7 "CC(CC[NH+]1CCN(CC1)c2ncc(cn2)Oc3cc(cc(n3)c4cc(cc(c4)Cl)Cl)C[NH+]5CCC(CC5)CNC(=O)C)C(=O)[O-]"                                                                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           I0Q 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(2~{R})-4-[4-[5-[4-[[4-(acetamidomethyl)piperidin-1-ium-1-yl]methyl]-6-[3,5-bis(chloranyl)phenyl]pyridin-2-yl]oxypyrimidin-2-yl]piperazin-1-ium-1-yl]-2-methyl-butanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
I0Q "Create component"   2022-02-08 PDBE 
I0Q "Other modification" 2022-02-08 PDBE 
I0Q "Modify descriptor"  2022-04-11 PDBE 
I0Q "Initial release"    2022-04-20 RCSB 
I0Q "Modify descriptor"  2022-08-22 RCSB 
# 
