data_OQO
# 
_chem_comp.id                                    OQO 
_chem_comp.name                                  "5-[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]-6-methyl-pyridin-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H23 Cl F N9 O" 
_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                        531.972 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OQO 
_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        7V11 
_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 
OQO C21  C1  C  0  1 Y N N -30.671 6.984  5.944  1.478  -0.612 0.857  C21  OQO 1  
OQO C7   C2  C  0  1 Y N N -36.137 1.465  2.224  -4.520 1.239  1.758  C7   OQO 2  
OQO C32  C3  C  0  1 Y N N -27.723 9.842  3.982  5.682  0.910  0.728  C32  OQO 3  
OQO C31  C4  C  0  1 Y N N -26.452 9.270  4.063  5.691  2.236  0.339  C31  OQO 4  
OQO C20  C5  C  0  1 Y N N -31.711 6.083  6.185  0.344  -1.370 0.616  C20  OQO 5  
OQO C6   C6  C  0  1 Y N N -36.728 0.628  1.287  -5.094 2.349  2.346  C6   OQO 6  
OQO C10  C7  C  0  1 Y N N -36.051 4.905  3.981  -4.452 -0.758 -1.352 C10  OQO 7  
OQO C13  C8  C  0  1 Y N N -34.614 3.233  3.822  -2.641 -0.531 -0.058 C13  OQO 8  
OQO C23  C9  C  0  1 Y N N -30.146 5.695  4.008  1.726  -0.392 -1.524 C23  OQO 9  
OQO C35  C10 C  0  1 Y N N -30.469 10.781 4.885  5.547  -1.902 1.501  C35  OQO 10 
OQO C22  C11 C  0  1 Y N N -29.871 6.769  4.829  2.186  -0.111 -0.239 C22  OQO 11 
OQO C8   C12 C  0  1 Y N N -36.459 2.837  2.292  -4.482 1.172  0.361  C8   OQO 12 
OQO C9   C13 C  0  1 Y N N -35.790 3.677  3.300  -3.870 0.002  -0.320 C9   OQO 13 
OQO C26  C14 C  0  1 Y N N -28.713 7.665  4.550  3.406  0.707  -0.038 C26  OQO 14 
OQO C33  C15 C  0  1 Y N N -28.829 9.032  4.206  4.545  0.139  0.543  C33  OQO 15 
OQO C27  C16 C  0  1 Y N N -27.426 7.124  4.620  3.424  2.046  -0.426 C27  OQO 16 
OQO C29  C17 C  0  1 Y N N -26.302 7.906  4.416  4.567  2.803  -0.236 C29  OQO 17 
OQO C2   C18 C  0  1 Y N N -37.395 3.305  1.396  -5.025 2.215  -0.382 C2   OQO 18 
OQO C19  C19 C  0  1 Y N N -31.935 5.011  5.347  -0.045 -1.609 -0.689 C19  OQO 19 
OQO C4   C20 C  0  1 Y N N -37.682 1.189  0.430  -5.613 3.355  1.537  C4   OQO 20 
OQO C17  C21 C  0  1 N N N -34.234 1.134  6.693  -2.786 -5.685 0.632  C17  OQO 21 
OQO C18  C22 C  0  1 N N N -34.479 1.538  8.133  -3.740 -4.494 0.747  C18  OQO 22 
OQO C16  C23 C  0  1 N N N -34.546 2.583  7.028  -2.573 -4.448 -0.242 C16  OQO 23 
OQO C1   C24 C  0  1 N N N -37.816 4.759  1.379  -4.990 2.155  -1.887 C1   OQO 24 
OQO C15  C25 C  0  1 N N N -33.443 3.625  6.955  -1.393 -3.535 0.100  C15  OQO 25 
OQO C14  C26 C  0  1 N N R -33.002 3.938  5.508  -1.278 -2.434 -0.956 C14  OQO 26 
OQO N11  N1  N  0  1 Y N N -35.052 5.222  4.872  -3.609 -1.698 -1.689 N11  OQO 27 
OQO N36  N2  N  0  1 Y N N -31.713 11.056 4.552  5.114  -3.119 1.706  N36  OQO 28 
OQO N3   N3  N  0  1 Y N N -37.997 2.508  0.472  -5.569 3.255  0.218  N3   OQO 29 
OQO N37  N4  N  0  1 Y N N -32.074 10.080 3.660  3.900  -3.240 1.306  N37  OQO 30 
OQO N38  N5  N  0  1 Y N N -31.080 9.223  3.436  3.476  -2.123 0.823  N38  OQO 31 
OQO N12  N6  N  0  1 Y N N -34.225 4.156  4.731  -2.463 -1.574 -0.895 N12  OQO 32 
OQO N34  N7  N  0  1 Y N N -30.073 9.672  4.215  4.536  -1.206 0.937  N34  OQO 33 
OQO N24  N8  N  1  1 Y N N -31.170 4.849  4.266  0.646  -1.127 -1.705 N24  OQO 34 
OQO N5   N9  N  0  1 N N N -38.317 0.365  -0.535 -6.198 4.473  2.122  N5   OQO 35 
OQO O25  O1  O  -1 1 N N N -31.329 3.859  3.465  0.207  -1.392 -3.024 O25  OQO 36 
OQO F28  F1  F  0  1 N N N -27.312 5.788  4.971  2.329  2.602  -0.989 F28  OQO 37 
OQO CL30 CL1 CL 0  0 N N N -24.767 7.162  4.553  4.590  4.471  -0.719 CL30 OQO 38 
OQO H1   H1  H  0  1 N N N -30.495 7.821  6.603  1.804  -0.410 1.866  H1   OQO 39 
OQO H2   H2  H  0  1 N N N -35.415 1.057  2.916  -4.106 0.445  2.361  H2   OQO 40 
OQO H3   H3  H  0  1 N N N -27.843 10.890 3.751  6.564  0.473  1.172  H3   OQO 41 
OQO H4   H4  H  0  1 N N N -25.579 9.870  3.856  6.579  2.833  0.485  H4   OQO 42 
OQO H5   H5  H  0  1 N N N -32.351 6.229  7.043  -0.230 -1.770 1.439  H5   OQO 43 
OQO H6   H6  H  0  1 N N N -36.462 -0.417 1.222  -5.141 2.434  3.422  H6   OQO 44 
OQO H7   H7  H  0  1 N N N -36.929 5.513  3.816  -5.427 -0.595 -1.787 H7   OQO 45 
OQO H8   H8  H  0  1 N N N -34.094 2.323  3.562  -1.937 -0.177 0.679  H8   OQO 46 
OQO H9   H9  H  0  1 N N N -29.529 5.525  3.138  2.265  -0.014 -2.380 H9   OQO 47 
OQO H10  H10 H  0  1 N N N -29.864 11.346 5.578  6.529  -1.523 1.742  H10  OQO 48 
OQO H11  H11 H  0  1 N N N -34.976 0.521  6.160  -2.085 -5.850 1.450  H11  OQO 49 
OQO H12  H12 H  0  1 N N N -33.222 0.851  6.366  -3.162 -6.586 0.146  H12  OQO 50 
OQO H13  H13 H  0  1 N N N -35.399 1.219  8.645  -4.743 -4.612 0.338  H13  OQO 51 
OQO H14  H14 H  0  1 N N N -33.645 1.549  8.851  -3.666 -3.876 1.642  H14  OQO 52 
OQO H15  H15 H  0  1 N N N -35.554 2.931  6.759  -2.810 -4.534 -1.303 H15  OQO 53 
OQO H16  H16 H  0  1 N N N -38.565 4.915  0.589  -5.893 1.665  -2.252 H16  OQO 54 
OQO H17  H17 H  0  1 N N N -38.251 5.026  2.354  -4.938 3.166  -2.290 H17  OQO 55 
OQO H18  H18 H  0  1 N N N -36.938 5.392  1.183  -4.115 1.590  -2.208 H18  OQO 56 
OQO H19  H19 H  0  1 N N N -32.572 3.253  7.514  -1.554 -3.085 1.079  H19  OQO 57 
OQO H20  H20 H  0  1 N N N -33.807 4.554  7.419  -0.474 -4.121 0.115  H20  OQO 58 
OQO H21  H21 H  0  1 N N N -32.553 3.009  5.128  -1.207 -2.885 -1.945 H21  OQO 59 
OQO H22  H22 H  0  1 N N N -38.948 0.916  -1.081 -6.571 5.173  1.564  H22  OQO 60 
OQO H23  H23 H  0  1 N N N -37.626 -0.041 -1.133 -6.233 4.552  3.088  H23  OQO 61 
# 
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 
OQO N5  C4   SING N N 1  
OQO C4  N3   DOUB Y N 2  
OQO C4  C6   SING Y N 3  
OQO N3  C2   SING Y N 4  
OQO C6  C7   DOUB Y N 5  
OQO C1  C2   SING N N 6  
OQO C2  C8   DOUB Y N 7  
OQO C7  C8   SING Y N 8  
OQO C8  C9   SING N N 9  
OQO C9  C13  DOUB Y N 10 
OQO C9  C10  SING Y N 11 
OQO N38 N37  DOUB Y N 12 
OQO N38 N34  SING Y N 13 
OQO O25 N24  SING N N 14 
OQO N37 N36  SING Y N 15 
OQO C13 N12  SING Y N 16 
OQO C10 N11  DOUB Y N 17 
OQO C32 C31  DOUB Y N 18 
OQO C32 C33  SING Y N 19 
OQO C23 N24  DOUB Y N 20 
OQO C23 C22  SING Y N 21 
OQO C31 C29  SING Y N 22 
OQO C33 N34  SING N N 23 
OQO C33 C26  DOUB Y N 24 
OQO N34 C35  SING Y N 25 
OQO N24 C19  SING Y N 26 
OQO C29 CL30 SING N N 27 
OQO C29 C27  DOUB Y N 28 
OQO C26 C27  SING Y N 29 
OQO C26 C22  SING N N 30 
OQO N36 C35  DOUB Y N 31 
OQO C27 F28  SING N N 32 
OQO N12 N11  SING Y N 33 
OQO N12 C14  SING N N 34 
OQO C22 C21  DOUB Y N 35 
OQO C19 C14  SING N N 36 
OQO C19 C20  DOUB Y N 37 
OQO C14 C15  SING N N 38 
OQO C21 C20  SING Y N 39 
OQO C17 C16  SING N N 40 
OQO C17 C18  SING N N 41 
OQO C15 C16  SING N N 42 
OQO C16 C18  SING N N 43 
OQO C21 H1   SING N N 44 
OQO C7  H2   SING N N 45 
OQO C32 H3   SING N N 46 
OQO C31 H4   SING N N 47 
OQO C20 H5   SING N N 48 
OQO C6  H6   SING N N 49 
OQO C10 H7   SING N N 50 
OQO C13 H8   SING N N 51 
OQO C23 H9   SING N N 52 
OQO C35 H10  SING N N 53 
OQO C17 H11  SING N N 54 
OQO C17 H12  SING N N 55 
OQO C18 H13  SING N N 56 
OQO C18 H14  SING N N 57 
OQO C16 H15  SING N N 58 
OQO C1  H16  SING N N 59 
OQO C1  H17  SING N N 60 
OQO C1  H18  SING N N 61 
OQO C15 H19  SING N N 62 
OQO C15 H20  SING N N 63 
OQO C14 H21  SING N N 64 
OQO N5  H22  SING N N 65 
OQO N5  H23  SING N N 66 
# 
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 
OQO SMILES           ACDLabs              12.01 "Fc1c(Cl)ccc(n2cnnn2)c1c1c[n+]([O-])c(cc1)C(CC1CC1)n1cc(cn1)c1ccc(N)nc1C"                                                                                                                                
OQO InChI            InChI                1.03  "InChI=1S/C26H23ClFN9O/c1-15-19(5-9-24(29)32-15)18-11-31-35(12-18)23(10-16-2-3-16)21-7-4-17(13-37(21)38)25-22(36-14-30-33-34-36)8-6-20(27)26(25)28/h4-9,11-14,16,23H,2-3,10H2,1H3,(H2,29,32)/t23-/m1/s1" 
OQO InChIKey         InChI                1.03  LGWUJLNQWXJMJR-HSZRJFAPSA-N                                                                                                                                                                              
OQO SMILES_CANONICAL CACTVS               3.385 "Cc1nc(N)ccc1c2cnn(c2)[C@H](CC3CC3)c4ccc(c[n+]4[O-])c5c(F)c(Cl)ccc5n6cnnn6"                                                                                                                              
OQO SMILES           CACTVS               3.385 "Cc1nc(N)ccc1c2cnn(c2)[CH](CC3CC3)c4ccc(c[n+]4[O-])c5c(F)c(Cl)ccc5n6cnnn6"                                                                                                                               
OQO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(ccc(n1)N)c2cnn(c2)[C@H](CC3CC3)c4ccc(c[n+]4[O-])c5c(ccc(c5F)Cl)n6cnnn6"                                                                                                                            
OQO SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(ccc(n1)N)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 
OQO "SYSTEMATIC NAME" ACDLabs              12.01 "(5P)-5-(1-{(1R)-1-[(5M)-5-{[1(6)M]-3-chloro-2-fluoro-6-(1H-tetrazol-1-yl)phenyl}-1-oxo-1lambda~5~-pyridin-2-yl]-2-cyclopropylethyl}-1H-pyrazol-4-yl)-6-methylpyridin-2-amine" 
OQO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-[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]-6-methyl-pyridin-2-amine"     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
OQO "Create component" 2022-05-13 RCSB 
OQO "Initial release"  2022-08-03 RCSB 
# 
