data_I1G
# 
_chem_comp.id                                    I1G 
_chem_comp.name                                  "3-[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]propanoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H38 Cl2 N7 O4" 
_chem_comp.mon_nstd_parent_comp_id               I0W 
_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                        643.584 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     I1G 
_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        7QXY 
_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 
I1G NAP N1  N  0  1 Y N N 48.132 -32.928 -4.454  0.728   0.446  -0.840 NAP I1G 1  
I1G CAM C1  C  0  1 Y N N 49.296 -33.357 -1.962  3.258   0.523  -1.902 CAM I1G 2  
I1G CAR C2  C  0  1 Y N N 48.054 -32.751 -2.070  2.710   1.646  -1.304 CAR I1G 3  
I1G CAQ C3  C  0  1 Y N N 47.497 -32.554 -3.327  1.425   1.575  -0.774 CAQ I1G 4  
I1G CAS C4  C  0  1 Y N N 46.207 -31.844 -3.516  0.827   2.770  -0.131 CAS I1G 5  
I1G CAZ C5  C  0  1 Y N N 45.380 -32.140 -4.599  1.589   3.924  0.045  CAZ I1G 6  
I1G CAW C6  C  0  1 Y N N 43.809 -30.443 -3.904  -0.288  5.003  1.071  CAW I1G 7  
I1G CBG C7  C  0  1 Y N N 48.239 -34.860 -6.843  -1.796  -1.117 -1.781 CBG I1G 8  
I1G CBC C8  C  0  1 Y N N 49.979 -33.623 -7.811  -1.158  -2.238 0.229  CBC I1G 9  
I1G CBJ C9  C  0  1 N N N 46.764 -36.578 -11.632 -6.924  -0.731 -0.097 CBJ I1G 10 
I1G CBQ C10 C  0  1 N N N 48.360 -35.180 -12.723 -6.582  -2.735 1.178  CBQ I1G 11 
I1G CAL C11 C  0  1 N N N 49.921 -33.610 -0.621  4.647   0.562  -2.486 CAL I1G 12 
I1G CAU C12 C  0  1 Y N N 44.639 -30.167 -2.836  -1.051  3.862  0.894  CAU I1G 13 
I1G CAT C13 C  0  1 Y N N 45.812 -30.852 -2.620  -0.499  2.746  0.295  CAT I1G 14 
I1G CBB C14 C  0  1 Y N N 49.377 -34.108 -6.669  -0.805  -1.710 -1.008 CBB I1G 15 
I1G CBE C15 C  0  1 Y N N 48.360 -34.560 -9.089  -3.333  -1.577 -0.131 CBE I1G 16 
I1G CAO C16 C  0  1 Y N N 49.297 -33.551 -4.322  1.225   -0.640 -1.405 CAO I1G 17 
I1G CBI C17 C  0  1 N N N 46.621 -35.603 -10.492 -5.504  -0.833 -0.658 CBI I1G 18 
I1G CBR C18 C  0  1 N N N 48.363 -34.185 -11.554 -5.159  -2.854 0.628  CBR I1G 19 
I1G CAN C19 C  0  1 Y N N 49.936 -33.768 -3.119  2.503   -0.637 -1.952 CAN I1G 20 
I1G CAH C20 C  0  1 N N N 51.778 -31.972 -0.859  6.981   0.336  -1.990 CAH I1G 21 
I1G CAG C21 C  0  1 N N N 52.434 -30.749 -0.235  8.002   0.019  -0.896 CAG I1G 22 
I1G CAF C22 C  0  1 N N N 52.882 -31.074 1.185   7.800   -1.422 -0.419 CAF I1G 23 
I1G CAK C23 C  0  1 N N N 51.642 -31.408 1.986   6.358   -1.591 0.067  CAK I1G 24 
I1G CAJ C24 C  0  1 N N N 50.990 -32.654 1.395   5.397   -1.214 -1.063 CAJ I1G 25 
I1G CAE C25 C  0  1 N N N 53.655 -29.932 1.787   8.765   -1.721 0.730  CAE I1G 26 
I1G CAB C26 C  0  1 N N N 54.716 -29.355 3.922   9.416   -3.626 2.103  CAB I1G 27 
I1G CAA C27 C  0  1 N N N 55.292 -29.866 5.218   9.303   -5.078 2.489  CAA I1G 28 
I1G CBL C28 C  0  1 N N N 46.731 -36.504 -14.145 -8.809  -1.980 0.703  CBL I1G 29 
I1G CBM C29 C  0  1 N N N 45.251 -36.740 -14.388 -9.727  -1.411 -0.381 CBM I1G 30 
I1G CBN C30 C  0  1 N N N 44.913 -37.261 -15.773 -11.133 -1.310 0.154  CBN I1G 31 
I1G CAX C31 C  0  1 Y N N 44.218 -31.415 -4.788  1.028   5.035  0.644  CAX I1G 32 
I1G NBF N2  N  0  1 Y N N 47.698 -35.076 -8.043  -3.034  -1.069 -1.317 NBF I1G 33 
I1G NBD N3  N  0  1 Y N N 49.469 -33.816 -9.033  -2.417  -2.159 0.628  NBD I1G 34 
I1G NBH N4  N  0  1 N N N 47.832 -34.794 -10.321 -4.642  -1.513 0.320  NBH I1G 35 
I1G NBK N5  N  1  1 N N N 46.995 -35.763 -12.851 -7.439  -2.078 0.182  NBK I1G 36 
I1G NAI N6  N  1  1 N N N 50.587 -32.389 -0.039  5.622   0.182  -1.456 NAI I1G 37 
I1G NAD N7  N  0  1 N N N 54.191 -30.269 3.105   8.655   -3.133 1.106  NAD I1G 38 
I1G OBA O1  O  0  1 N N N 49.986 -33.932 -5.430  0.479   -1.773 -1.450 OBA I1G 39 
I1G OAC O2  O  0  1 N N N 54.717 -28.168 3.618   10.193  -2.902 2.688  OAC I1G 40 
I1G OBO O3  O  0  1 N N N 45.620 -36.883 -16.732 -11.377 -1.662 1.295  OBO I1G 41 
I1G OBP O4  O  -1 1 N N N 43.926 -38.007 -15.900 -12.025 -0.877 -0.556 OBP I1G 42 
I1G CL1 CL1 CL 0  0 N N N 44.175 -28.931 -1.703  -2.703  3.832  1.425  CL1 I1G 43 
I1G CL2 CL2 CL 0  0 N N N 43.218 -31.775 -6.165  1.976   6.472  0.864  CL2 I1G 44 
I1G HAS H1  H  0  1 N N N 47.524 -32.435 -1.184  3.273   2.566  -1.250 HAS I1G 45 
I1G HAZ H2  H  0  1 N N N 45.645 -32.930 -5.286  2.616   3.949  -0.287 HAZ I1G 46 
I1G HAW H3  H  0  1 N N N 42.876 -29.917 -4.040  -0.723  5.874  1.539  HAW I1G 47 
I1G HBG H4  H  0  1 N N N 47.765 -35.293 -5.974  -1.558  -0.696 -2.747 HBG I1G 48 
I1G HBC H5  H  0  1 N N N 50.899 -33.065 -7.715  -0.414  -2.706 0.857  HBC I1G 49 
I1G HBL H6  H  0  1 N N N 45.846 -37.174 -11.741 -6.910  -0.149 0.824  HBL I1G 50 
I1G HBK H7  H  0  1 N N N 47.618 -37.249 -11.455 -7.568  -0.240 -0.827 HBK I1G 51 
I1G HBQ H8  H  0  1 N N N 49.088 -35.981 -12.529 -6.973  -3.729 1.394  HBQ I1G 52 
I1G HBR H9  H  0  1 N N N 48.628 -34.658 -13.654 -6.570  -2.143 2.093  HBR I1G 53 
I1G HAP H10 H  0  1 N N N 49.136 -33.945 0.073   4.709   -0.135 -3.322 HAP I1G 54 
I1G HAQ H11 H  0  1 N N N 50.676 -34.402 -0.731  4.864   1.571  -2.838 HAQ I1G 55 
I1G HAT H12 H  0  1 N N N 46.424 -30.622 -1.760  -1.095  1.856  0.157  HAT I1G 56 
I1G HBJ H13 H  0  1 N N N 45.771 -34.935 -10.697 -5.520  -1.403 -1.587 HBJ I1G 57 
I1G HBI H14 H  0  1 N N N 46.431 -36.163 -9.564  -5.116  0.167  -0.851 HBI I1G 58 
I1G HBT H15 H  0  1 N N N 49.395 -33.852 -11.372 -4.520  -3.328 1.373  HBT I1G 59 
I1G HBS H16 H  0  1 N N N 47.740 -33.319 -11.821 -5.169  -3.457 -0.280 HBS I1G 60 
I1G HAR H17 H  0  1 N N N 50.905 -34.243 -3.081  2.902   -1.528 -2.412 HAR I1G 61 
I1G HAK H18 H  0  1 N N N 51.450 -31.729 -1.881  7.122   1.361  -2.332 HAK I1G 62 
I1G HAJ H19 H  0  1 N N N 52.504 -32.798 -0.894  7.121   -0.348 -2.827 HAJ I1G 63 
I1G HAH H20 H  0  1 N N N 53.308 -30.456 -0.836  9.010   0.132  -1.295 HAH I1G 64 
I1G HAI H21 H  0  1 N N N 51.712 -29.920 -0.210  7.863   0.702  -0.059 HAI I1G 65 
I1G HAG H22 H  0  1 N N N 53.530 -31.962 1.153   7.991   -2.109 -1.243 HAG I1G 66 
I1G HAN H23 H  0  1 N N N 51.920 -31.598 3.033   6.190   -2.628 0.356  HAN I1G 67 
I1G HAO H24 H  0  1 N N N 50.936 -30.566 1.941   6.184   -0.941 0.925  HAO I1G 68 
I1G HAL H25 H  0  1 N N N 50.098 -32.913 1.983   5.571   -1.865 -1.920 HAL I1G 69 
I1G HAM H26 H  0  1 N N N 51.705 -33.490 1.425   4.369   -1.333 -0.720 HAM I1G 70 
I1G HAE H27 H  0  1 N N N 54.490 -29.677 1.118   9.786   -1.508 0.412  HAE I1G 71 
I1G HAF H28 H  0  1 N N N 52.987 -29.064 1.887   8.514   -1.096 1.587  HAF I1G 72 
I1G HAB H29 H  0  1 N N N 55.688 -29.022 5.802   9.554   -5.703 1.632  HAB I1G 73 
I1G HAA H30 H  0  1 N N N 54.504 -30.373 5.795   9.990   -5.291 3.308  HAA I1G 74 
I1G HAC H31 H  0  1 N N N 56.104 -30.577 5.003   8.282   -5.291 2.807  HAC I1G 75 
I1G HBN H32 H  0  1 N N N 47.242 -37.478 -14.105 -8.821  -1.323 1.572  HBN I1G 76 
I1G HBM H33 H  0  1 N N N 47.136 -35.912 -14.979 -9.160  -2.971 0.992  HBM I1G 77 
I1G HBP H34 H  0  1 N N N 44.723 -35.786 -14.242 -9.377  -0.420 -0.670 HBP I1G 78 
I1G HBO H35 H  0  1 N N N 44.895 -37.473 -13.649 -9.715  -2.068 -1.250 HBO I1G 79 
I1G HBV H36 H  0  1 N N N 46.348 -35.001 -12.820 -7.441  -2.620 -0.669 HBV I1G 80 
I1G HBU H37 H  0  1 N N N 49.925 -31.639 -0.044  5.509   0.779  -0.650 HBU I1G 81 
I1G HAD H38 H  0  1 N N N 54.163 -31.222 3.406   8.034   -3.712 0.637  HAD I1G 82 
# 
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 
I1G OBO CBN DOUB N N 1  
I1G OBP CBN SING N N 2  
I1G CBN CBM SING N N 3  
I1G CBM CBL SING N N 4  
I1G CBL NBK SING N N 5  
I1G NBK CBQ SING N N 6  
I1G NBK CBJ SING N N 7  
I1G CBQ CBR SING N N 8  
I1G CBJ CBI SING N N 9  
I1G CBR NBH SING N N 10 
I1G CBI NBH SING N N 11 
I1G NBH CBE SING N N 12 
I1G CBE NBD DOUB Y N 13 
I1G CBE NBF SING Y N 14 
I1G NBD CBC SING Y N 15 
I1G NBF CBG DOUB Y N 16 
I1G CBC CBB DOUB Y N 17 
I1G CBG CBB SING Y N 18 
I1G CBB OBA SING N N 19 
I1G CL2 CAX SING N N 20 
I1G OBA CAO SING N N 21 
I1G CAX CAZ DOUB Y N 22 
I1G CAX CAW SING Y N 23 
I1G CAZ CAS SING Y N 24 
I1G NAP CAO DOUB Y N 25 
I1G NAP CAQ SING Y N 26 
I1G CAO CAN SING Y N 27 
I1G CAW CAU DOUB Y N 28 
I1G CAS CAQ SING N N 29 
I1G CAS CAT DOUB Y N 30 
I1G CAQ CAR DOUB Y N 31 
I1G CAN CAM DOUB Y N 32 
I1G CAU CAT SING Y N 33 
I1G CAU CL1 SING N N 34 
I1G CAR CAM SING Y N 35 
I1G CAM CAL SING N N 36 
I1G CAH CAG SING N N 37 
I1G CAH NAI SING N N 38 
I1G CAL NAI SING N N 39 
I1G CAG CAF SING N N 40 
I1G NAI CAJ SING N N 41 
I1G CAF CAE SING N N 42 
I1G CAF CAK SING N N 43 
I1G CAJ CAK SING N N 44 
I1G CAE NAD SING N N 45 
I1G NAD CAB SING N N 46 
I1G OAC CAB DOUB N N 47 
I1G CAB CAA SING N N 48 
I1G CAR HAS SING N N 49 
I1G CAZ HAZ SING N N 50 
I1G CAW HAW SING N N 51 
I1G CBG HBG SING N N 52 
I1G CBC HBC SING N N 53 
I1G CBJ HBL SING N N 54 
I1G CBJ HBK SING N N 55 
I1G CBQ HBQ SING N N 56 
I1G CBQ HBR SING N N 57 
I1G CAL HAP SING N N 58 
I1G CAL HAQ SING N N 59 
I1G CAT HAT SING N N 60 
I1G CBI HBJ SING N N 61 
I1G CBI HBI SING N N 62 
I1G CBR HBT SING N N 63 
I1G CBR HBS SING N N 64 
I1G CAN HAR SING N N 65 
I1G CAH HAK SING N N 66 
I1G CAH HAJ SING N N 67 
I1G CAG HAH SING N N 68 
I1G CAG HAI SING N N 69 
I1G CAF HAG SING N N 70 
I1G CAK HAN SING N N 71 
I1G CAK HAO SING N N 72 
I1G CAJ HAL SING N N 73 
I1G CAJ HAM SING N N 74 
I1G CAE HAE SING N N 75 
I1G CAE HAF SING N N 76 
I1G CAA HAB SING N N 77 
I1G CAA HAA SING N N 78 
I1G CAA HAC SING N N 79 
I1G CBL HBN SING N N 80 
I1G CBL HBM SING N N 81 
I1G CBM HBP SING N N 82 
I1G CBM HBO SING N N 83 
I1G NBK HBV SING N N 84 
I1G NAI HBU SING N N 85 
I1G NAD HAD SING N N 86 
# 
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 
I1G InChI            InChI                1.06  "InChI=1S/C31H37Cl2N7O4/c1-21(41)34-17-22-2-5-39(6-3-22)20-23-12-28(24-14-25(32)16-26(33)15-24)37-29(13-23)44-27-18-35-31(36-19-27)40-10-8-38(9-11-40)7-4-30(42)43/h12-16,18-19,22H,2-11,17,20H2,1H3,(H,34,41)(H,42,43)/p+1" 
I1G InChIKey         InChI                1.06  DIZGFRSKRZZKAK-UHFFFAOYSA-O                                                                                                                                                                                                  
I1G SMILES_CANONICAL CACTVS               3.385 "CC(=O)NCC1CC[NH+](CC1)Cc2cc(Oc3cnc(nc3)N4CC[NH+](CC4)CCC([O-])=O)nc(c2)c5cc(Cl)cc(Cl)c5"                                                                                                                                    
I1G SMILES           CACTVS               3.385 "CC(=O)NCC1CC[NH+](CC1)Cc2cc(Oc3cnc(nc3)N4CC[NH+](CC4)CCC([O-])=O)nc(c2)c5cc(Cl)cc(Cl)c5"                                                                                                                                    
I1G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)NCC1CC[NH+](CC1)Cc2cc(nc(c2)Oc3cnc(nc3)N4CC[NH+](CC4)CCC(=O)[O-])c5cc(cc(c5)Cl)Cl"                                                                                                                                    
I1G SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)NCC1CC[NH+](CC1)Cc2cc(nc(c2)Oc3cnc(nc3)N4CC[NH+](CC4)CCC(=O)[O-])c5cc(cc(c5)Cl)Cl"                                                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           I1G 
_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        "3-[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]propanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
I1G "Create component"     2022-02-08 PDBE 
I1G "Other modification"   2022-02-08 PDBE 
I1G "Modify formal charge" 2022-04-11 PDBE 
I1G "Initial release"      2022-04-20 RCSB 
I1G "Modify descriptor"    2022-08-22 RCSB 
# 
