data_OQ6
# 
_chem_comp.id                                    OQ6 
_chem_comp.name                                  "methyl ~{N}-[4-[1-[(1~{R})-1-[5-[5-chloranyl-2-(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 H25 Cl N8 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-05-12 
_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                        557.003 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OQ6 
_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        7V0Z 
_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 
OQ6 C1   C1  C  0  1 N N N 40.253 -0.730 2.903  -9.668  -3.180 -1.072 C1   OQ6 1  
OQ6 C10  C2  C  0  1 Y N N 36.180 1.248  -2.463 -4.714  0.308  0.805  C10  OQ6 2  
OQ6 C11  C3  C  0  1 Y N N 36.778 0.444  -1.527 -5.580  -0.711 0.470  C11  OQ6 3  
OQ6 C12  C4  C  0  1 Y N N 35.809 3.348  -3.546 -2.512  1.458  0.587  C12  OQ6 4  
OQ6 C13  C5  C  0  1 Y N N 36.030 4.600  -4.179 -2.767  2.507  1.492  C13  OQ6 5  
OQ6 C16  C6  C  0  1 Y N N 34.659 2.874  -4.138 -1.247  1.629  0.105  C16  OQ6 6  
OQ6 C17  C7  C  0  1 N N R 33.092 3.691  -5.868 0.597   3.293  0.442  C17  OQ6 7  
OQ6 C18  C8  C  0  1 N N N 33.332 3.279  -7.298 0.564   4.189  -0.797 C18  OQ6 8  
OQ6 C19  C9  C  0  1 N N N 34.508 2.391  -7.374 -0.334  5.398  -0.527 C19  OQ6 9  
OQ6 C20  C10 C  0  1 N N N 34.402 1.130  -8.174 -1.596  5.545  -1.380 C20  OQ6 10 
OQ6 C21  C11 C  0  1 N N N 34.452 1.065  -6.676 -0.406  6.480  -1.607 C21  OQ6 11 
OQ6 C22  C12 C  0  1 Y N N 31.993 4.692  -5.674 1.577   2.168  0.223  C22  OQ6 12 
OQ6 C23  C13 C  0  1 Y N N 31.768 5.754  -6.518 1.722   1.630  -1.043 C23  OQ6 13 
OQ6 C24  C14 C  0  1 Y N N 30.719 6.610  -6.246 2.623   0.597  -1.240 C24  OQ6 14 
OQ6 C25  C15 C  0  1 Y N N 29.895 6.404  -5.161 3.355   0.137  -0.142 C25  OQ6 15 
OQ6 C26  C16 C  0  1 Y N N 30.161 5.335  -4.339 3.152   0.732  1.101  C26  OQ6 16 
OQ6 C29  C17 C  0  1 Y N N 28.746 7.251  -4.890 4.333   -0.967 -0.298 C29  OQ6 17 
OQ6 C3   C18 C  0  1 N N N 39.345 0.312  1.056  -7.398  -2.487 -0.819 C3   OQ6 18 
OQ6 C30  C19 C  0  1 Y N N 27.491 6.681  -4.961 5.386   -0.847 -1.201 C30  OQ6 19 
OQ6 C31  C20 C  0  1 Y N N 26.370 7.450  -4.734 6.294   -1.878 -1.343 C31  OQ6 20 
OQ6 C33  C21 C  0  1 Y N N 26.489 8.786  -4.433 6.161   -3.033 -0.590 C33  OQ6 21 
OQ6 C34  C22 C  0  1 Y N N 27.744 9.350  -4.352 5.120   -3.163 0.308  C34  OQ6 22 
OQ6 C35  C23 C  0  1 Y N N 28.868 8.588  -4.584 4.205   -2.133 0.465  C35  OQ6 23 
OQ6 C37  C24 C  0  1 Y N N 30.523 10.332 -5.196 2.958   -3.256 2.274  C37  OQ6 24 
OQ6 C6   C25 C  0  1 Y N N 37.700 0.975  -0.659 -5.189  -1.686 -0.438 C6   OQ6 25 
OQ6 C7   C26 C  0  1 Y N N 38.025 2.311  -0.719 -3.925  -1.638 -1.012 C7   OQ6 26 
OQ6 C8   C27 C  0  1 Y N N 37.416 3.116  -1.662 -3.055  -0.620 -0.680 C8   OQ6 27 
OQ6 C9   C28 C  0  1 Y N N 36.493 2.585  -2.534 -3.447  0.362  0.227  C9   OQ6 28 
OQ6 N14  N1  N  0  1 Y N N 35.091 4.887  -5.095 -1.706  3.268  1.541  N14  OQ6 29 
OQ6 N15  N2  N  0  1 Y N N 34.279 3.821  -5.039 -0.738  2.738  0.679  N15  OQ6 30 
OQ6 N27  N3  N  1  1 Y N N 31.197 4.498  -4.594 2.286   1.717  1.240  N27  OQ6 31 
OQ6 N36  N4  N  0  1 Y N N 30.118 9.214  -4.527 3.152   -2.261 1.381  N36  OQ6 32 
OQ6 N38  N5  N  0  1 Y N N 31.768 10.589 -4.864 1.859   -2.983 2.927  N38  OQ6 33 
OQ6 N39  N6  N  0  1 Y N N 32.128 9.617  -3.973 1.344   -1.883 2.507  N39  OQ6 34 
OQ6 N40  N7  N  0  1 Y N N 31.128 8.772  -3.761 2.071   -1.382 1.567  N40  OQ6 35 
OQ6 N5   N8  N  0  1 N N N 38.251 0.077  0.264  -6.071  -2.720 -0.777 N5   OQ6 36 
OQ6 O2   O1  O  0  1 N N N 39.742 -0.883 1.585  -8.253  -3.504 -1.039 O2   OQ6 37 
OQ6 O28  O2  O  -1 1 N N N 31.404 3.512  -3.825 2.109   2.302  2.517  O28  OQ6 38 
OQ6 O4   O3  O  0  1 N N N 39.887 1.391  1.262  -7.822  -1.360 -0.659 O4   OQ6 39 
OQ6 CL32 CL1 CL 0  0 N N N 24.793 6.760  -4.837 7.607   -1.726 -2.469 CL32 OQ6 40 
OQ6 H1   H1  H  0  1 N N N 40.561 -1.711 3.294  -10.244 -4.086 -1.256 H1   OQ6 41 
OQ6 H2   H2  H  0  1 N N N 41.121 -0.054 2.884  -9.964  -2.750 -0.115 H2   OQ6 42 
OQ6 H3   H3  H  0  1 N N N 39.472 -0.306 3.552  -9.857  -2.460 -1.868 H3   OQ6 43 
OQ6 H4   H4  H  0  1 N N N 35.459 0.829  -3.149 -5.018  1.066  1.511  H4   OQ6 44 
OQ6 H5   H5  H  0  1 N N N 36.524 -0.604 -1.473 -6.563  -0.751 0.916  H5   OQ6 45 
OQ6 H6   H6  H  0  1 N N N 36.862 5.250  -3.949 -3.681  2.656  2.047  H6   OQ6 46 
OQ6 H7   H7  H  0  1 N N N 34.160 1.939  -3.929 -0.744  0.991  -0.607 H7   OQ6 47 
OQ6 H8   H8  H  0  1 N N N 32.631 2.781  -5.456 0.906   3.879  1.308  H8   OQ6 48 
OQ6 H9   H9  H  0  1 N N N 33.511 4.175  -7.911 1.574   4.531  -1.025 H9   OQ6 49 
OQ6 H10  H10 H  0  1 N N N 32.448 2.746  -7.677 0.171   3.626  -1.643 H10  OQ6 50 
OQ6 H11  H11 H  0  1 N N N 35.491 2.885  -7.385 -0.389  5.721  0.512  H11  OQ6 51 
OQ6 H12  H12 H  0  1 N N N 33.468 0.892  -8.704 -1.786  4.780  -2.134 H12  OQ6 52 
OQ6 H13  H13 H  0  1 N N N 35.260 0.782  -8.768 -2.481  5.964  -0.902 H13  OQ6 53 
OQ6 H14  H14 H  0  1 N N N 33.555 0.780  -6.107 -0.509  7.514  -1.278 H14  OQ6 54 
OQ6 H15  H15 H  0  1 N N N 35.346 0.670  -6.172 0.187   6.330  -2.510 H15  OQ6 55 
OQ6 H16  H16 H  0  1 N N N 32.400 5.916  -7.378 1.139   2.010  -1.868 H16  OQ6 56 
OQ6 H17  H17 H  0  1 N N N 30.541 7.455  -6.895 2.756   0.158  -2.218 H17  OQ6 57 
OQ6 H18  H18 H  0  1 N N N 29.535 5.159  -3.477 3.711   0.385  1.958  H18  OQ6 58 
OQ6 H19  H19 H  0  1 N N N 27.387 5.632  -5.195 5.492   0.052  -1.790 H19  OQ6 59 
OQ6 H20  H20 H  0  1 N N N 25.608 9.387  -4.262 6.874   -3.835 -0.706 H20  OQ6 60 
OQ6 H21  H21 H  0  1 N N N 27.847 10.396 -4.105 5.020   -4.066 0.892  H21  OQ6 61 
OQ6 H22  H22 H  0  1 N N N 29.921 10.909 -5.883 3.591   -4.119 2.419  H22  OQ6 62 
OQ6 H23  H23 H  0  1 N N N 38.750 2.726  -0.035 -3.623  -2.397 -1.718 H23  OQ6 63 
OQ6 H24  H24 H  0  1 N N N 37.665 4.166  -1.715 -2.072  -0.583 -1.125 H24  OQ6 64 
OQ6 H25  H25 H  0  1 N N N 37.807 -0.815 0.353  -5.726  -3.603 -0.980 H25  OQ6 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 
OQ6 C20  C19 SING N N 1  
OQ6 C20  C21 SING N N 2  
OQ6 C19  C18 SING N N 3  
OQ6 C19  C21 SING N N 4  
OQ6 C18  C17 SING N N 5  
OQ6 C23  C24 DOUB Y N 6  
OQ6 C23  C22 SING Y N 7  
OQ6 C24  C25 SING Y N 8  
OQ6 C17  C22 SING N N 9  
OQ6 C17  N15 SING N N 10 
OQ6 C22  N27 DOUB Y N 11 
OQ6 C37  N38 DOUB Y N 12 
OQ6 C37  N36 SING Y N 13 
OQ6 C25  C29 SING N N 14 
OQ6 C25  C26 DOUB Y N 15 
OQ6 N14  N15 SING Y N 16 
OQ6 N14  C13 DOUB Y N 17 
OQ6 N15  C16 SING Y N 18 
OQ6 C30  C29 DOUB Y N 19 
OQ6 C30  C31 SING Y N 20 
OQ6 C29  C35 SING Y N 21 
OQ6 N38  N39 SING Y N 22 
OQ6 CL32 C31 SING N N 23 
OQ6 C31  C33 DOUB Y N 24 
OQ6 N27  C26 SING Y N 25 
OQ6 N27  O28 SING N N 26 
OQ6 C35  N36 SING N N 27 
OQ6 C35  C34 DOUB Y N 28 
OQ6 N36  N40 SING Y N 29 
OQ6 C33  C34 SING Y N 30 
OQ6 C13  C12 SING Y N 31 
OQ6 C16  C12 DOUB Y N 32 
OQ6 N39  N40 DOUB Y N 33 
OQ6 C12  C9  SING N N 34 
OQ6 C9   C10 DOUB Y N 35 
OQ6 C9   C8  SING Y N 36 
OQ6 C10  C11 SING Y N 37 
OQ6 C8   C7  DOUB Y N 38 
OQ6 C11  C6  DOUB Y N 39 
OQ6 C7   C6  SING Y N 40 
OQ6 C6   N5  SING N N 41 
OQ6 N5   C3  SING N N 42 
OQ6 C3   O4  DOUB N N 43 
OQ6 C3   O2  SING N N 44 
OQ6 O2   C1  SING N N 45 
OQ6 C1   H1  SING N N 46 
OQ6 C1   H2  SING N N 47 
OQ6 C1   H3  SING N N 48 
OQ6 C10  H4  SING N N 49 
OQ6 C11  H5  SING N N 50 
OQ6 C13  H6  SING N N 51 
OQ6 C16  H7  SING N N 52 
OQ6 C17  H8  SING N N 53 
OQ6 C18  H9  SING N N 54 
OQ6 C18  H10 SING N N 55 
OQ6 C19  H11 SING N N 56 
OQ6 C20  H12 SING N N 57 
OQ6 C20  H13 SING N N 58 
OQ6 C21  H14 SING N N 59 
OQ6 C21  H15 SING N N 60 
OQ6 C23  H16 SING N N 61 
OQ6 C24  H17 SING N N 62 
OQ6 C26  H18 SING N N 63 
OQ6 C30  H19 SING N N 64 
OQ6 C33  H20 SING N N 65 
OQ6 C34  H21 SING N N 66 
OQ6 C37  H22 SING N N 67 
OQ6 C7   H23 SING N N 68 
OQ6 C8   H24 SING N N 69 
OQ6 N5   H25 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 
OQ6 SMILES           ACDLabs              12.01 "Clc1cc(c(cc1)n1cnnn1)c1c[n+]([O-])c(cc1)C(CC1CC1)n1cc(cn1)c1ccc(NC(=O)OC)cc1"                                                                                                                              
OQ6 InChI            InChI                1.03  "InChI=1S/C28H25ClN8O3/c1-40-28(38)32-23-8-4-19(5-9-23)21-14-31-35(15-21)27(12-18-2-3-18)26-10-6-20(16-37(26)39)24-13-22(29)7-11-25(24)36-17-30-33-34-36/h4-11,13-18,27H,2-3,12H2,1H3,(H,32,38)/t27-/m1/s1" 
OQ6 InChIKey         InChI                1.03  HRJWNRPDBZGIOP-HHHXNRCGSA-N                                                                                                                                                                                 
OQ6 SMILES_CANONICAL CACTVS               3.385 "COC(=O)Nc1ccc(cc1)c2cnn(c2)[C@H](CC3CC3)c4ccc(c[n+]4[O-])c5cc(Cl)ccc5n6cnnn6"                                                                                                                              
OQ6 SMILES           CACTVS               3.385 "COC(=O)Nc1ccc(cc1)c2cnn(c2)[CH](CC3CC3)c4ccc(c[n+]4[O-])c5cc(Cl)ccc5n6cnnn6"                                                                                                                               
OQ6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COC(=O)Nc1ccc(cc1)c2cnn(c2)[C@H](CC3CC3)c4ccc(c[n+]4[O-])c5cc(ccc5n6cnnn6)Cl"                                                                                                                              
OQ6 SMILES           "OpenEye OEToolkits" 2.0.7 "COC(=O)Nc1ccc(cc1)c2cnn(c2)C(CC3CC3)c4ccc(c[n+]4[O-])c5cc(ccc5n6cnnn6)Cl"                                                                                                                                  
# 
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 
OQ6 "SYSTEMATIC NAME" ACDLabs              12.01 "methyl (4-{1-[(1R)-1-{(5P)-5-[(2M)-5-chloro-2-(1H-tetrazol-1-yl)phenyl]-1-oxo-1lambda~5~-pyridin-2-yl}-2-cyclopropylethyl]-1H-pyrazol-4-yl}phenyl)carbamate"      
OQ6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "methyl ~{N}-[4-[1-[(1~{R})-1-[5-[5-chloranyl-2-(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 
OQ6 "Create component" 2022-05-12 RCSB 
OQ6 "Initial release"  2022-08-03 RCSB 
# 
