data_KQO
# 
_chem_comp.id                                    KQO 
_chem_comp.name                                  "(2~{R},4~{R})-4-fluoranyl-1-[1-(4-methoxyphenyl)cyclohexyl]carbonyl-~{N}-(1~{H}-pyrazolo[4,3-b]pyridin-5-yl)pyrrolidine-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H28 F N5 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-10-06 
_chem_comp.pdbx_modified_date                    2023-01-06 
_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                        465.520 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KQO 
_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        8GZC 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
KQO N   N1  N 0 1 N N N -11.021 -8.674  15.367 -0.857 -0.785 1.134  N   KQO 1  
KQO CA  C1  C 0 1 N N R -11.224 -10.112 15.144 0.331  -0.669 2.000  CA  KQO 2  
KQO C   C2  C 0 1 N N N -10.085 -10.925 15.304 1.541  -0.294 1.184  C   KQO 3  
KQO O   O1  O 0 1 N N N -9.064  -10.464 15.790 1.413  0.378  0.183  O   KQO 4  
KQO CB  C3  C 0 1 N N N -12.216 -10.455 16.181 -0.017 0.463  2.999  CB  KQO 5  
KQO CG  C4  C 0 1 N N R -11.906 -9.637  17.375 -1.528 0.210  3.243  CG  KQO 6  
KQO CD  C5  C 0 1 N N N -11.525 -8.355  16.746 -2.025 -0.272 1.864  CD  KQO 7  
KQO CAA C6  C 0 1 Y N N -6.870  -6.919  15.947 -2.883 2.221  -1.470 CAA KQO 8  
KQO CAB C7  C 0 1 Y N N -7.942  -7.058  15.087 -2.234 1.002  -1.418 CAB KQO 9  
KQO CAC C8  C 0 1 Y N N -9.102  -6.331  15.272 -2.884 -0.108 -0.912 CAC KQO 10 
KQO CAD C9  C 0 1 Y N N -9.175  -5.453  16.338 -4.186 -0.002 -0.457 CAD KQO 11 
KQO CAE C10 C 0 1 Y N N -8.101  -5.315  17.206 -4.840 1.214  -0.507 CAE KQO 12 
KQO CAF C11 C 0 1 Y N N -6.943  -6.044  17.008 -4.189 2.329  -1.015 CAF KQO 13 
KQO CAH C12 C 0 1 N N N -6.068  -4.845  18.746 -6.171 3.566  -0.574 CAH KQO 14 
KQO CAI C13 C 0 1 N N N -10.168 -6.495  14.398 -2.174 -1.436 -0.856 CAI KQO 15 
KQO CAJ C14 C 0 1 N N N -9.720  -6.017  13.033 -1.901 -1.928 -2.279 CAJ KQO 16 
KQO CAK C15 C 0 1 N N N -10.868 -5.859  12.020 -1.180 -3.276 -2.222 CAK KQO 17 
KQO CAL C16 C 0 1 N N N -11.993 -5.056  12.573 -2.057 -4.294 -1.489 CAL KQO 18 
KQO CAM C17 C 0 1 N N N -12.434 -5.688  13.848 -2.329 -3.801 -0.067 CAM KQO 19 
KQO CAN C18 C 0 1 N N N -11.316 -5.611  14.834 -3.050 -2.453 -0.123 CAN KQO 20 
KQO CAO C19 C 0 1 N N N -10.492 -8.017  14.311 -0.868 -1.276 -0.121 CAO KQO 21 
KQO CAW C20 C 0 1 Y N N -9.337  -13.150 14.932 3.895  -0.274 0.873  CAW KQO 22 
KQO CAY C21 C 0 1 Y N N -8.975  -15.414 15.284 4.819  1.069  -0.767 CAY KQO 23 
KQO CAZ C22 C 0 1 Y N N -7.670  -15.281 15.164 6.104  0.580  -0.474 CAZ KQO 24 
KQO CBA C23 C 0 1 Y N N -7.131  -14.099 14.928 6.260  -0.371 0.535  CBA KQO 25 
KQO CBB C24 C 0 1 Y N N -7.961  -13.002 14.794 5.147  -0.796 1.208  CBB KQO 26 
KQO CBE C25 C 0 1 Y N N -9.173  -16.695 15.514 4.969  2.006  -1.818 CBE KQO 27 
KQO FBG F1  F 0 1 N N N -10.862 -10.141 17.905 -2.174 1.394  3.616  FBG KQO 28 
KQO NAV N2  N 0 1 N N N -10.252 -12.177 14.832 2.766  -0.706 1.567  NAV KQO 29 
KQO NAX N3  N 0 1 Y N N -9.797  -14.375 15.171 3.762  0.624  -0.083 NAX KQO 30 
KQO NBC N4  N 0 1 Y N N -7.146  -16.485 15.335 6.973  1.212  -1.327 NBC KQO 31 
KQO NBD N5  N 0 1 Y N N -7.975  -17.266 15.522 6.229  2.080  -2.136 NBD KQO 32 
KQO OAG O2  O 0 1 N N N -5.881  -5.923  17.838 -4.828 3.528  -1.060 OAG KQO 33 
KQO OBH O3  O 0 1 N N N -10.179 -8.638  13.302 0.173  -1.589 -0.659 OBH KQO 34 
KQO H1  H1  H 0 1 N N N -11.668 -10.269 14.150 0.507  -1.604 2.531  H1  KQO 35 
KQO H2  H2  H 0 1 N N N -13.230 -10.227 15.822 0.551  0.357  3.923  H2  KQO 36 
KQO H3  H3  H 0 1 N N N -12.147 -11.524 16.429 0.148  1.444  2.552  H3  KQO 37 
KQO H4  H4  H 0 1 N N N -12.776 -9.529  18.039 -1.673 -0.561 4.000  H4  KQO 38 
KQO H5  H5  H 0 1 N N N -10.734 -7.867  17.334 -2.467 0.561  1.317  H5  KQO 39 
KQO H6  H6  H 0 1 N N N -12.399 -7.690  16.684 -2.760 -1.066 1.992  H6  KQO 40 
KQO H7  H7  H 0 1 N N N -5.972  -7.498  15.787 -2.373 3.088  -1.862 H7  KQO 41 
KQO H8  H8  H 0 1 N N N -7.872  -7.746  14.257 -1.217 0.917  -1.773 H8  KQO 42 
KQO H9  H9  H 0 1 N N N -10.072 -4.872  16.496 -4.692 -0.871 -0.062 H9  KQO 43 
KQO H10 H10 H 0 1 N N N -8.170  -4.634  18.041 -5.856 1.296  -0.152 H10 KQO 44 
KQO H11 H11 H 0 1 N N N -5.193  -4.767  19.409 -6.187 3.264  0.474  H11 KQO 45 
KQO H12 H12 H 0 1 N N N -6.186  -3.908  18.183 -6.563 4.579  -0.667 H12 KQO 46 
KQO H13 H13 H 0 1 N N N -6.970  -5.026  19.349 -6.788 2.883  -1.158 H13 KQO 47 
KQO H14 H14 H 0 1 N N N -9.000  -6.745  12.630 -2.846 -2.044 -2.810 H14 KQO 48 
KQO H15 H15 H 0 1 N N N -9.227  -5.041  13.152 -1.277 -1.204 -2.801 H15 KQO 49 
KQO H16 H16 H 0 1 N N N -11.243 -6.857  11.750 -0.986 -3.627 -3.236 H16 KQO 50 
KQO H17 H17 H 0 1 N N N -10.482 -5.357  11.121 -0.235 -3.161 -1.691 H17 KQO 51 
KQO H18 H18 H 0 1 N N N -11.657 -4.026  12.765 -3.001 -4.409 -2.021 H18 KQO 52 
KQO H19 H19 H 0 1 N N N -12.828 -5.042  11.857 -1.543 -5.254 -1.449 H19 KQO 53 
KQO H20 H20 H 0 1 N N N -13.312 -5.154  14.241 -2.954 -4.526 0.456  H20 KQO 54 
KQO H21 H21 H 0 1 N N N -12.696 -6.741  13.668 -1.385 -3.685 0.465  H21 KQO 55 
KQO H22 H22 H 0 1 N N N -10.966 -4.571  14.905 -3.244 -2.102 0.891  H22 KQO 56 
KQO H23 H23 H 0 1 N N N -11.677 -5.944  15.818 -3.995 -2.568 -0.655 H23 KQO 57 
KQO H24 H24 H 0 1 N N N -6.060  -13.991 14.841 7.236  -0.763 0.780  H24 KQO 58 
KQO H25 H25 H 0 1 N N N -7.541  -12.030 14.582 5.235  -1.531 1.994  H25 KQO 59 
KQO H26 H26 H 0 1 N N N -10.123 -17.185 15.666 4.170  2.566  -2.280 H26 KQO 60 
KQO H27 H27 H 0 1 N N N -11.116 -12.393 14.377 2.861  -1.304 2.325  H27 KQO 61 
KQO H28 H28 H 0 1 N N N -6.168  -16.689 15.306 7.933  1.080  -1.364 H28 KQO 62 
# 
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 
KQO CAK CAL SING N N 1  
KQO CAK CAJ SING N N 2  
KQO CAL CAM SING N N 3  
KQO CAJ CAI SING N N 4  
KQO OBH CAO DOUB N N 5  
KQO CAM CAN SING N N 6  
KQO CAO CAI SING N N 7  
KQO CAO N   SING N N 8  
KQO CAI CAN SING N N 9  
KQO CAI CAC SING N N 10 
KQO CBB CBA DOUB Y N 11 
KQO CBB CAW SING Y N 12 
KQO NAV CAW SING N N 13 
KQO NAV C   SING N N 14 
KQO CBA CAZ SING Y N 15 
KQO CAW NAX DOUB Y N 16 
KQO CAB CAC DOUB Y N 17 
KQO CAB CAA SING Y N 18 
KQO CA  C   SING N N 19 
KQO CA  N   SING N N 20 
KQO CA  CB  SING N N 21 
KQO CAZ CAY DOUB Y N 22 
KQO CAZ NBC SING Y N 23 
KQO NAX CAY SING Y N 24 
KQO CAC CAD SING Y N 25 
KQO CAY CBE SING Y N 26 
KQO C   O   DOUB N N 27 
KQO NBC NBD SING Y N 28 
KQO N   CD  SING N N 29 
KQO CBE NBD DOUB Y N 30 
KQO CAA CAF DOUB Y N 31 
KQO CB  CG  SING N N 32 
KQO CAD CAE DOUB Y N 33 
KQO CD  CG  SING N N 34 
KQO CAF CAE SING Y N 35 
KQO CAF OAG SING N N 36 
KQO CG  FBG SING N N 37 
KQO OAG CAH SING N N 38 
KQO CA  H1  SING N N 39 
KQO CB  H2  SING N N 40 
KQO CB  H3  SING N N 41 
KQO CG  H4  SING N N 42 
KQO CD  H5  SING N N 43 
KQO CD  H6  SING N N 44 
KQO CAA H7  SING N N 45 
KQO CAB H8  SING N N 46 
KQO CAD H9  SING N N 47 
KQO CAE H10 SING N N 48 
KQO CAH H11 SING N N 49 
KQO CAH H12 SING N N 50 
KQO CAH H13 SING N N 51 
KQO CAJ H14 SING N N 52 
KQO CAJ H15 SING N N 53 
KQO CAK H16 SING N N 54 
KQO CAK H17 SING N N 55 
KQO CAL H18 SING N N 56 
KQO CAL H19 SING N N 57 
KQO CAM H20 SING N N 58 
KQO CAM H21 SING N N 59 
KQO CAN H22 SING N N 60 
KQO CAN H23 SING N N 61 
KQO CBA H24 SING N N 62 
KQO CBB H25 SING N N 63 
KQO CBE H26 SING N N 64 
KQO NAV H27 SING N N 65 
KQO NBC H28 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 
KQO InChI            InChI                1.06  "InChI=1S/C25H28FN5O3/c1-34-18-7-5-16(6-8-18)25(11-3-2-4-12-25)24(33)31-15-17(26)13-21(31)23(32)29-22-10-9-19-20(28-22)14-27-30-19/h5-10,14,17,21H,2-4,11-13,15H2,1H3,(H,27,30)(H,28,29,32)/t17-,21-/m1/s1" 
KQO InChIKey         InChI                1.06  CCRMEUSDGNVQDG-DYESRHJHSA-N                                                                                                                                                                                 
KQO SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cc1)C2(CCCCC2)C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc4ccc5[nH]ncc5n4"                                                                                                                                      
KQO SMILES           CACTVS               3.385 "COc1ccc(cc1)C2(CCCCC2)C(=O)N3C[CH](F)C[CH]3C(=O)Nc4ccc5[nH]ncc5n4"                                                                                                                                         
KQO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)C2(CCCCC2)C(=O)N3C[C@@H](C[C@@H]3C(=O)Nc4ccc5c(n4)cn[nH]5)F"                                                                                                                                   
KQO SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)C2(CCCCC2)C(=O)N3CC(CC3C(=O)Nc4ccc5c(n4)cn[nH]5)F"                                                                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           KQO 
_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~{R})-4-fluoranyl-1-[1-(4-methoxyphenyl)cyclohexyl]carbonyl-~{N}-(1~{H}-pyrazolo[4,3-b]pyridin-5-yl)pyrrolidine-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
KQO "Create component" 2022-10-06 PDBJ 
KQO "Initial release"  2023-01-11 RCSB 
# 
