data_OQI
# 
_chem_comp.id                                    OQI 
_chem_comp.name                                  "methyl ~{N}-[4-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]phenyl]carbamate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H24 Cl F N8 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-05-13 
_chem_comp.pdbx_modified_date                    2022-07-29 
_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                        574.993 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OQI 
_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        7V10 
_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 
OQI C8   C1  C  0  1 Y N N -11.468 -22.672 15.007 -4.426  0.441  -1.054 C8   OQI 1  
OQI C10  C2  C  0  1 Y N N -13.372 -21.358 14.451 -5.195  0.368  1.231  C10  OQI 2  
OQI C25  C3  C  0  1 Y N N -8.392  -15.689 10.663 2.276   -0.124 -1.118 C25  OQI 3  
OQI C36  C4  C  0  1 Y N N -5.550  -12.845 12.710 6.426   -2.205 -0.172 C36  OQI 4  
OQI C7   C5  C  0  1 Y N N -12.199 -23.306 15.998 -5.605  -0.145 -1.467 C7   OQI 5  
OQI C11  C6  C  0  1 Y N N -14.099 -21.983 15.423 -6.377  -0.206 0.813  C11  OQI 6  
OQI C35  C7  C  0  1 Y N N -6.078  -11.577 12.623 5.998   -3.518 -0.236 C35  OQI 7  
OQI C24  C8  C  0  1 Y N N -9.256  -16.722 10.373 1.360   0.907  -1.003 C24  OQI 8  
OQI C13  C9  C  0  1 Y N N -10.123 -21.005 12.564 -2.598  1.649  2.072  C13  OQI 9  
OQI C16  C10 C  0  1 Y N N -11.940 -19.784 12.710 -1.908  1.706  -0.055 C16  OQI 10 
OQI C27  C11 C  0  1 Y N N -9.566  -15.249 12.650 3.045   0.433  1.091  C27  OQI 11 
OQI C39  C12 C  0  1 Y N N -4.649  -15.659 11.854 7.211   0.603  -0.020 C39  OQI 12 
OQI C9   C13 C  0  1 Y N N -12.058 -21.696 14.236 -4.215  0.701  0.299  C9   OQI 13 
OQI C26  C14 C  0  1 Y N N -8.533  -14.927 11.804 3.138   -0.369 -0.045 C26  OQI 14 
OQI C12  C15 C  0  1 Y N N -11.374 -20.927 13.228 -2.947  1.331  0.746  C12  OQI 15 
OQI C30  C16 C  0  1 Y N N -7.654  -13.802 12.090 4.134   -1.466 -0.114 C30  OQI 16 
OQI C37  C17 C  0  1 Y N N -6.331  -13.948 12.447 5.502   -1.174 -0.107 C37  OQI 17 
OQI C6   C18 C  0  1 Y N N -13.515 -22.944 16.196 -6.583  -0.470 -0.536 C6   OQI 18 
OQI C31  C19 C  0  1 Y N N -8.168  -12.530 11.998 3.711   -2.793 -0.185 C31  OQI 19 
OQI C33  C20 C  0  1 Y N N -7.394  -11.429 12.259 4.645   -3.812 -0.243 C33  OQI 20 
OQI C23  C21 C  0  1 Y N N -10.282 -17.003 11.253 1.327   1.656  0.160  C23  OQI 21 
OQI C3   C22 C  0  1 N N N -14.392 -24.714 17.683 -8.383  -1.986 -0.181 C3   OQI 22 
OQI C21  C23 C  0  1 N N N -13.491 -19.479 8.474  -1.156  5.436  -2.180 C21  OQI 23 
OQI C22  C24 C  0  1 N N N -13.818 -19.403 9.936  -0.158  6.058  -1.200 C22  OQI 24 
OQI C20  C25 C  0  1 N N N -12.396 -19.563 9.497  -0.759  4.681  -0.910 C20  OQI 25 
OQI C1   C26 C  0  1 N N N -13.323 -26.369 18.708 -10.080 -3.605 0.262  C1   OQI 26 
OQI C19  C27 C  0  1 N N N -11.451 -18.430 9.576  0.154   3.464  -1.067 C19  OQI 27 
OQI C17  C28 C  0  1 N N R -11.290 -18.087 11.037 0.331   2.780  0.290  C17  OQI 28 
OQI N14  N1  N  0  1 Y N N -9.929  -19.999 11.690 -1.410  2.192  2.061  N14  OQI 29 
OQI N40  N2  N  0  1 Y N N -4.473  -16.936 12.093 7.165   1.907  0.053  N40  OQI 30 
OQI N41  N3  N  0  1 Y N N -5.485  -17.269 12.949 5.947   2.316  0.085  N41  OQI 31 
OQI N42  N4  N  0  1 Y N N -6.264  -16.234 13.224 5.139   1.312  0.035  N42  OQI 32 
OQI N15  N5  N  0  1 Y N N -11.053 -19.282 11.808 -0.956  2.243  0.737  N15  OQI 33 
OQI N38  N6  N  0  1 Y N N -5.738  -15.216 12.531 5.936   0.156  -0.036 N38  OQI 34 
OQI N28  N7  N  1  1 Y N N -10.427 -16.262 12.385 2.153   1.401  1.157  N28  OQI 35 
OQI N5   N8  N  0  1 N N N -14.395 -23.457 17.153 -7.779  -1.064 -0.957 N5   OQI 36 
OQI O29  O1  O  -1 1 N N N -11.378 -16.510 13.187 2.083   2.193  2.329  O29  OQI 37 
OQI O4   O2  O  0  1 N N N -15.423 -25.264 18.044 -7.936  -2.241 0.919  O4   OQI 38 
OQI O2   O3  O  0  1 N N N -13.158 -25.263 17.826 -9.481  -2.625 -0.627 O2   OQI 39 
OQI F32  F1  F  0  1 N N N -9.446  -12.346 11.635 2.391   -3.083 -0.191 F32  OQI 40 
OQI CL34 CL1 CL 0  0 N N N -8.080  -9.864  12.130 4.120   -5.464 -0.332 CL34 OQI 41 
OQI H48  H1  H  0  1 N N N -10.436 -22.943 14.839 -3.666  0.694  -1.778 H48  OQI 42 
OQI H49  H2  H  0  1 N N N -13.834 -20.592 13.846 -5.035  0.573  2.280  H49  OQI 43 
OQI H61  H3  H  0  1 N N N -7.584  -15.470 9.980  2.320   -0.728 -2.013 H61  OQI 44 
OQI H64  H4  H  0  1 N N N -4.514  -12.976 12.987 7.483   -1.983 -0.167 H64  OQI 45 
OQI H47  H5  H  0  1 N N N -11.745 -24.073 16.607 -5.767  -0.350 -2.514 H47  OQI 46 
OQI H50  H6  H  0  1 N N N -15.134 -21.717 15.580 -7.143  -0.451 1.534  H50  OQI 47 
OQI H63  H7  H  0  1 N N N -5.467  -10.712 12.837 6.722   -4.318 -0.282 H63  OQI 48 
OQI H60  H8  H  0  1 N N N -9.133  -17.303 9.471  0.679   1.125  -1.812 H60  OQI 49 
OQI H51  H9  H  0  1 N N N -9.402  -21.789 12.741 -3.208  1.477  2.947  H51  OQI 50 
OQI H52  H10 H  0  1 N N N -12.902 -19.366 12.969 -1.858  1.599  -1.128 H52  OQI 51 
OQI H62  H11 H  0  1 N N N -9.697  -14.676 13.556 3.704   0.254  1.927  H62  OQI 52 
OQI H65  H12 H  0  1 N N N -4.023  -15.053 11.216 8.103   -0.005 -0.064 H65  OQI 53 
OQI H56  H13 H  0  1 N N N -13.586 -18.584 7.841  -2.157  5.865  -2.219 H56  OQI 54 
OQI H57  H14 H  0  1 N N N -13.771 -20.370 7.893  -0.765  5.066  -3.128 H57  OQI 55 
OQI H59  H15 H  0  1 N N N -14.154 -18.452 10.375 0.888   6.097  -1.503 H59  OQI 56 
OQI H58  H16 H  0  1 N N N -14.339 -20.238 10.427 -0.503  6.896  -0.595 H58  OQI 57 
OQI H55  H17 H  0  1 N N N -11.962 -20.563 9.646  -1.500  4.613  -0.113 H55  OQI 58 
OQI H45  H18 H  0  1 N N N -12.352 -26.861 18.866 -10.955 -4.044 -0.217 H45  OQI 59 
OQI H43  H19 H  0  1 N N N -13.715 -26.014 19.672 -9.354  -4.389 0.480  H43  OQI 60 
OQI H44  H20 H  0  1 N N N -14.030 -27.087 18.267 -10.379 -3.119 1.191  H44  OQI 61 
OQI H54  H21 H  0  1 N N N -10.480 -18.718 9.147  -0.293  2.763  -1.772 H54  OQI 62 
OQI H53  H22 H  0  1 N N N -11.852 -17.565 9.027  1.126   3.786  -1.441 H53  OQI 63 
OQI H18  H23 H  0  1 N N N -12.258 -17.680 11.365 0.695   3.505  1.018  H18  OQI 64 
OQI H46  H24 H  0  1 N N N -15.104 -22.835 17.485 -8.172  -0.812 -1.807 H46  OQI 65 
# 
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 
OQI C21  C20 SING N N 1  
OQI C21  C22 SING N N 2  
OQI C20  C19 SING N N 3  
OQI C20  C22 SING N N 4  
OQI C19  C17 SING N N 5  
OQI C24  C25 DOUB Y N 6  
OQI C24  C23 SING Y N 7  
OQI C25  C26 SING Y N 8  
OQI C17  C23 SING N N 9  
OQI C17  N15 SING N N 10 
OQI C23  N28 DOUB Y N 11 
OQI F32  C31 SING N N 12 
OQI N14  N15 SING Y N 13 
OQI N14  C13 DOUB Y N 14 
OQI C26  C30 SING N N 15 
OQI C26  C27 DOUB Y N 16 
OQI N15  C16 SING Y N 17 
OQI C39  N40 DOUB Y N 18 
OQI C39  N38 SING Y N 19 
OQI C31  C30 DOUB Y N 20 
OQI C31  C33 SING Y N 21 
OQI C30  C37 SING Y N 22 
OQI N40  N41 SING Y N 23 
OQI CL34 C33 SING N N 24 
OQI C33  C35 DOUB Y N 25 
OQI N28  C27 SING Y N 26 
OQI N28  O29 SING N N 27 
OQI C37  N38 SING N N 28 
OQI C37  C36 DOUB Y N 29 
OQI N38  N42 SING Y N 30 
OQI C13  C12 SING Y N 31 
OQI C35  C36 SING Y N 32 
OQI C16  C12 DOUB Y N 33 
OQI N41  N42 DOUB Y N 34 
OQI C12  C9  SING N N 35 
OQI C9   C10 DOUB Y N 36 
OQI C9   C8  SING Y N 37 
OQI C10  C11 SING Y N 38 
OQI C8   C7  DOUB Y N 39 
OQI C11  C6  DOUB Y N 40 
OQI C7   C6  SING Y N 41 
OQI C6   N5  SING N N 42 
OQI N5   C3  SING N N 43 
OQI C3   O2  SING N N 44 
OQI C3   O4  DOUB N N 45 
OQI O2   C1  SING N N 46 
OQI C8   H48 SING N N 47 
OQI C10  H49 SING N N 48 
OQI C25  H61 SING N N 49 
OQI C36  H64 SING N N 50 
OQI C7   H47 SING N N 51 
OQI C11  H50 SING N N 52 
OQI C35  H63 SING N N 53 
OQI C24  H60 SING N N 54 
OQI C13  H51 SING N N 55 
OQI C16  H52 SING N N 56 
OQI C27  H62 SING N N 57 
OQI C39  H65 SING N N 58 
OQI C21  H56 SING N N 59 
OQI C21  H57 SING N N 60 
OQI C22  H59 SING N N 61 
OQI C22  H58 SING N N 62 
OQI C20  H55 SING N N 63 
OQI C1   H45 SING N N 64 
OQI C1   H43 SING N N 65 
OQI C1   H44 SING N N 66 
OQI C19  H54 SING N N 67 
OQI C19  H53 SING N N 68 
OQI C17  H18 SING N N 69 
OQI N5   H46 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 
OQI SMILES           ACDLabs              12.01 "Fc1c(Cl)ccc(n2cnnn2)c1c1c[n+]([O-])c(cc1)C(CC1CC1)n1cc(cn1)c1ccc(NC(=O)OC)cc1"                                                                                                                                 
OQI InChI            InChI                1.03  "InChI=1S/C28H24ClFN8O3/c1-41-28(39)33-21-7-4-18(5-8-21)20-13-32-36(14-20)25(12-17-2-3-17)23-10-6-19(15-38(23)40)26-24(37-16-31-34-35-37)11-9-22(29)27(26)30/h4-11,13-17,25H,2-3,12H2,1H3,(H,33,39)/t25-/m1/s1" 
OQI InChIKey         InChI                1.03  UEZIPJPABXSKCS-RUZDIDTESA-N                                                                                                                                                                                     
OQI SMILES_CANONICAL CACTVS               3.385 "COC(=O)Nc1ccc(cc1)c2cnn(c2)[C@H](CC3CC3)c4ccc(c[n+]4[O-])c5c(F)c(Cl)ccc5n6cnnn6"                                                                                                                               
OQI SMILES           CACTVS               3.385 "COC(=O)Nc1ccc(cc1)c2cnn(c2)[CH](CC3CC3)c4ccc(c[n+]4[O-])c5c(F)c(Cl)ccc5n6cnnn6"                                                                                                                                
OQI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COC(=O)Nc1ccc(cc1)c2cnn(c2)[C@H](CC3CC3)c4ccc(c[n+]4[O-])c5c(ccc(c5F)Cl)n6cnnn6"                                                                                                                               
OQI SMILES           "OpenEye OEToolkits" 2.0.7 "COC(=O)Nc1ccc(cc1)c2cnn(c2)C(CC3CC3)c4ccc(c[n+]4[O-])c5c(ccc(c5F)Cl)n6cnnn6"                                                                                                                                   
# 
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 
OQI "SYSTEMATIC NAME" ACDLabs              12.01 "methyl (4-{1-[(1R)-1-{(5M)-5-[(6M)-3-chloro-2-fluoro-6-(1H-tetrazol-1-yl)phenyl]-1-oxo-1lambda~5~-pyridin-2-yl}-2-cyclopropylethyl]-1H-pyrazol-4-yl}phenyl)carbamate"         
OQI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "methyl ~{N}-[4-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanidyl-pyridin-1-ium-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]phenyl]carbamate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
OQI "Create component" 2022-05-13 RCSB 
OQI "Initial release"  2022-08-03 RCSB 
# 
