data_QCO
# 
_chem_comp.id                                    QCO 
_chem_comp.name                                  "N-[(1R)-2-{[2-(3-fluorophenyl)ethyl]amino}-2-oxo-1-(pyridin-3-yl)ethyl]-N-{4-[(propan-2-yl)oxy]phenyl}-1H-imidazole-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 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                     2023-08-18 
_chem_comp.pdbx_modified_date                    2023-11-03 
_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                        501.552 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QCO 
_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        7GI5 
_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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
QCO N1  N1  N 0 1 N N N N N N -20.265 7.467 28.499 1.874  0.745  -0.336 N1  QCO 1  
QCO N3  N2  N 0 1 Y N N N N N -24.675 3.566 23.867 -1.696 5.575  1.765  N3  QCO 2  
QCO C4  C1  C 0 1 Y N N N N N -24.058 5.452 28.493 -3.896 -1.783 0.921  C4  QCO 3  
QCO C5  C2  C 0 1 Y N N N N N -23.256 5.851 27.440 -3.402 -0.499 1.028  C5  QCO 4  
QCO C6  C3  C 0 1 Y N N N N N -22.177 5.064 27.043 -2.191 -0.169 0.434  C6  QCO 5  
QCO C7  C4  C 0 1 Y N N N N N -21.921 3.863 27.705 -1.477 -1.133 -0.267 C7  QCO 6  
QCO C8  C5  C 0 1 Y N N N N N -22.715 3.472 28.770 -1.973 -2.417 -0.373 C8  QCO 7  
QCO C10 C6  C 0 1 N N N N N N -19.847 6.344 27.918 0.651  0.586  0.207  C10 QCO 8  
QCO C13 C7  C 0 1 Y N N N N N -21.023 7.291 32.233 5.359  -0.691 -0.331 C13 QCO 9  
QCO C15 C8  C 0 1 Y N N N N N -21.189 8.757 34.147 6.596  -2.711 -0.684 C15 QCO 10 
QCO C17 C9  C 0 1 Y N N N N N -20.238 6.610 34.376 7.203  -1.232 1.099  C17 QCO 11 
QCO C20 C10 C 0 1 Y N N N N N -17.929 6.923 25.279 0.121  2.058  -2.560 C20 QCO 12 
QCO C21 C11 C 0 1 Y N N N N N -16.655 6.605 24.841 -0.140 1.933  -3.916 C21 QCO 13 
QCO C22 C12 C 0 1 Y N N N N N -16.309 5.273 24.759 -1.219 1.173  -4.327 C22 QCO 14 
QCO C24 C13 C 0 1 N N N N N N -21.643 5.461 24.679 -2.326 2.040  1.310  C24 QCO 15 
QCO C26 C14 C 0 1 Y N N N N N -23.858 4.081 24.831 -2.356 4.439  2.115  C26 QCO 16 
QCO O2  O1  O 0 1 N N N N N N -21.044 6.118 23.849 -3.255 1.694  2.014  O2  QCO 17 
QCO C25 C15 C 0 1 Y N N N N N -22.812 4.667 24.178 -1.896 3.449  1.297  C25 QCO 18 
QCO N4  N3  N 0 1 Y N N N N N -22.982 4.508 22.812 -0.969 3.997  0.470  N4  QCO 19 
QCO C27 C16 C 0 1 Y N N N N N -24.119 3.843 22.683 -0.854 5.264  0.745  C27 QCO 20 
QCO N   N4  N 0 1 N N N N N N -21.313 5.512 25.993 -1.689 1.134  0.542  N   QCO 21 
QCO C3  C17 C 0 1 Y N N N N N -23.775 4.275 29.171 -3.183 -2.745 0.221  C3  QCO 22 
QCO O   O2  O 0 1 N N N N N N -24.631 4.096 30.238 -3.668 -4.012 0.121  O   QCO 23 
QCO C1  C18 C 0 1 N N N N N N -24.567 2.876 31.030 -4.898 -4.291 0.792  C1  QCO 24 
QCO C2  C19 C 0 1 N N N N N N -25.966 2.697 31.568 -6.070 -3.876 -0.099 C2  QCO 25 
QCO C   C20 C 0 1 N N N N N N -23.545 3.082 32.118 -4.989 -5.789 1.090  C   QCO 26 
QCO C9  C21 C 0 1 N N R N N N -20.090 6.252 26.401 -0.472 1.512  -0.181 C9  QCO 27 
QCO C19 C22 C 0 1 Y N N N N N -18.813 5.920 25.644 -0.717 1.411  -1.664 C19 QCO 28 
QCO C23 C23 C 0 1 Y N N N N N -18.373 4.612 25.487 -1.780 0.673  -2.149 C23 QCO 29 
QCO N2  N5  N 0 1 Y N N N N N -17.147 4.276 25.062 -1.995 0.572  -3.447 N2  QCO 30 
QCO O1  O3  O 0 1 N N N N N N -19.283 5.440 28.524 0.455  -0.303 1.008  O1  QCO 31 
QCO C11 C24 C 0 1 N N N N N N -20.090 7.705 29.926 2.966  -0.156 0.041  C11 QCO 32 
QCO C12 C25 C 0 1 N N N N N N -21.185 7.041 30.752 4.235  0.235  -0.719 C12 QCO 33 
QCO C18 C26 C 0 1 Y N N N N N -20.436 6.327 33.046 6.174  -0.377 0.739  C18 QCO 34 
QCO F   F1  F 0 1 N N N N N N -19.674 5.652 35.159 8.000  -0.926 2.146  F   QCO 35 
QCO C16 C27 C 0 1 Y N N N N N -20.588 7.802 34.953 7.412  -2.400 0.386  C16 QCO 36 
QCO C14 C28 C 0 1 Y N N N N N -21.403 8.502 32.800 5.569  -1.857 -1.043 C14 QCO 37 
QCO H1  H1  H 0 1 N N N N N N -20.711 8.166 27.941 2.030  1.453  -0.980 H1  QCO 38 
QCO H2  H2  H 0 1 N N N N N N -25.532 3.072 24.018 -1.808 6.450  2.168  H2  QCO 39 
QCO H3  H3  H 0 1 N N N N N N -24.904 6.056 28.787 -4.836 -2.041 1.387  H3  QCO 40 
QCO H4  H4  H 0 1 N N N N N N -23.467 6.776 26.923 -3.957 0.250  1.573  H4  QCO 41 
QCO H5  H5  H 0 1 N N N N N N -21.101 3.236 27.386 -0.535 -0.877 -0.729 H5  QCO 42 
QCO H6  H6  H 0 1 N N N N N N -22.511 2.546 29.287 -1.418 -3.167 -0.918 H6  QCO 43 
QCO H7  H7  H 0 1 N N N N N N -21.492 9.704 34.570 6.759  -3.623 -1.240 H7  QCO 44 
QCO H8  H8  H 0 1 N N N N N N -18.235 7.957 25.337 0.959  2.641  -2.210 H8  QCO 45 
QCO H9  H9  H 0 1 N N N N N N -15.952 7.379 24.571 0.491  2.423  -4.642 H9  QCO 46 
QCO H10 H10 H 0 1 N N N N N N -15.310 5.022 24.433 -1.429 1.071  -5.381 H10 QCO 47 
QCO H11 H11 H 0 1 N N N N N N -24.009 4.034 25.899 -3.101 4.341  2.890  H11 QCO 48 
QCO H13 H13 H 0 1 N N N N N N -24.547 3.558 21.733 -0.191 5.956  0.246  H13 QCO 49 
QCO H14 H14 H 0 1 N N N N N N -24.288 2.015 30.405 -4.937 -3.731 1.727  H14 QCO 50 
QCO H15 H15 H 0 1 N N N N N N -26.008 1.788 32.185 -7.009 -4.089 0.413  H15 QCO 51 
QCO H16 H16 H 0 1 N N N N N N -26.237 3.569 32.181 -6.006 -2.809 -0.311 H16 QCO 52 
QCO H17 H17 H 0 1 N N N N N N -26.672 2.604 30.730 -6.031 -4.435 -1.034 H17 QCO 53 
QCO H18 H18 H 0 1 N N N N N N -23.476 2.173 32.734 -4.153 -6.084 1.725  H18 QCO 54 
QCO H19 H19 H 0 1 N N N N N N -22.565 3.294 31.665 -5.927 -6.001 1.602  H19 QCO 55 
QCO H20 H20 H 0 1 N N N N N N -23.848 3.930 32.750 -4.950 -6.348 0.155  H20 QCO 56 
QCO H21 H21 H 0 1 N N N N N N -20.300 7.292 26.111 -0.202 2.537  0.074  H21 QCO 57 
QCO H22 H22 H 0 1 N N N N N N -19.063 3.815 25.722 -2.437 0.166  -1.459 H22 QCO 58 
QCO H23 H23 H 0 1 N N N N N N -19.115 7.301 30.237 3.147  -0.079 1.113  H23 QCO 59 
QCO H24 H24 H 0 1 N N N N N N -20.113 8.789 30.111 2.694  -1.181 -0.209 H24 QCO 60 
QCO H25 H25 H 0 1 N N N N N N -22.159 7.439 30.431 4.507  1.261  -0.469 H25 QCO 61 
QCO H26 H26 H 0 1 N N N N N N -21.154 5.956 30.572 4.055  0.158  -1.791 H26 QCO 62 
QCO H27 H27 H 0 1 N N N N N N -20.141 5.371 32.638 6.010  0.534  1.295  H27 QCO 63 
QCO H28 H28 H 0 1 N N N N N N -20.402 7.992 36.000 8.214  -3.068 0.667  H28 QCO 64 
QCO H29 H29 H 0 1 N N N N N N -21.871 9.255 32.183 4.932  -2.102 -1.879 H29 QCO 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 
QCO C27 N4  DOUB Y N 1  
QCO C27 N3  SING Y N 2  
QCO N4  C25 SING Y N 3  
QCO O2  C24 DOUB N N 4  
QCO N3  C26 SING Y N 5  
QCO C25 C24 SING N N 6  
QCO C25 C26 DOUB Y N 7  
QCO C24 N   SING N N 8  
QCO C22 C21 DOUB Y N 9  
QCO C22 N2  SING Y N 10 
QCO C21 C20 SING Y N 11 
QCO N2  C23 DOUB Y N 12 
QCO C20 C19 DOUB Y N 13 
QCO C23 C19 SING Y N 14 
QCO C19 C9  SING N N 15 
QCO N   C9  SING N N 16 
QCO N   C6  SING N N 17 
QCO C9  C10 SING N N 18 
QCO C6  C5  DOUB Y N 19 
QCO C6  C7  SING Y N 20 
QCO C5  C4  SING Y N 21 
QCO C7  C8  DOUB Y N 22 
QCO C10 N1  SING N N 23 
QCO C10 O1  DOUB N N 24 
QCO C4  C3  DOUB Y N 25 
QCO N1  C11 SING N N 26 
QCO C8  C3  SING Y N 27 
QCO C3  O   SING N N 28 
QCO C11 C12 SING N N 29 
QCO O   C1  SING N N 30 
QCO C12 C13 SING N N 31 
QCO C1  C2  SING N N 32 
QCO C1  C   SING N N 33 
QCO C13 C14 DOUB Y N 34 
QCO C13 C18 SING Y N 35 
QCO C14 C15 SING Y N 36 
QCO C18 C17 DOUB Y N 37 
QCO C15 C16 DOUB Y N 38 
QCO C17 C16 SING Y N 39 
QCO C17 F   SING N N 40 
QCO N1  H1  SING N N 41 
QCO N3  H2  SING N N 42 
QCO C4  H3  SING N N 43 
QCO C5  H4  SING N N 44 
QCO C7  H5  SING N N 45 
QCO C8  H6  SING N N 46 
QCO C15 H7  SING N N 47 
QCO C20 H8  SING N N 48 
QCO C21 H9  SING N N 49 
QCO C22 H10 SING N N 50 
QCO C26 H11 SING N N 51 
QCO C27 H13 SING N N 52 
QCO C1  H14 SING N N 53 
QCO C2  H15 SING N N 54 
QCO C2  H16 SING N N 55 
QCO C2  H17 SING N N 56 
QCO C   H18 SING N N 57 
QCO C   H19 SING N N 58 
QCO C   H20 SING N N 59 
QCO C9  H21 SING N N 60 
QCO C23 H22 SING N N 61 
QCO C11 H23 SING N N 62 
QCO C11 H24 SING N N 63 
QCO C12 H25 SING N N 64 
QCO C12 H26 SING N N 65 
QCO C18 H27 SING N N 66 
QCO C16 H28 SING N N 67 
QCO C14 H29 SING N N 68 
# 
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 
QCO SMILES           ACDLabs              12.01 "O=C(N(C(c1cccnc1)C(=O)NCCc1cccc(F)c1)c1ccc(OC(C)C)cc1)c1c[NH]cn1"                                                                                                                                       
QCO InChI            InChI                1.06  "InChI=1S/C28H28FN5O3/c1-19(2)37-24-10-8-23(9-11-24)34(28(36)25-17-31-18-33-25)26(21-6-4-13-30-16-21)27(35)32-14-12-20-5-3-7-22(29)15-20/h3-11,13,15-19,26H,12,14H2,1-2H3,(H,31,33)(H,32,35)/t26-/m1/s1" 
QCO InChIKey         InChI                1.06  CXQMRNJWEULDQY-AREMUKBSSA-N                                                                                                                                                                              
QCO SMILES_CANONICAL CACTVS               3.385 "CC(C)Oc1ccc(cc1)N([C@@H](C(=O)NCCc2cccc(F)c2)c3cccnc3)C(=O)c4c[nH]cn4"                                                                                                                                  
QCO SMILES           CACTVS               3.385 "CC(C)Oc1ccc(cc1)N([CH](C(=O)NCCc2cccc(F)c2)c3cccnc3)C(=O)c4c[nH]cn4"                                                                                                                                    
QCO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)Oc1ccc(cc1)N([C@H](c2cccnc2)C(=O)NCCc3cccc(c3)F)C(=O)c4c[nH]cn4"                                                                                                                                   
QCO SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)Oc1ccc(cc1)N(C(c2cccnc2)C(=O)NCCc3cccc(c3)F)C(=O)c4c[nH]cn4"                                                                                                                                       
# 
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 
QCO "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(1R)-2-{[2-(3-fluorophenyl)ethyl]amino}-2-oxo-1-(pyridin-3-yl)ethyl]-N-{4-[(propan-2-yl)oxy]phenyl}-1H-imidazole-4-carboxamide"                
QCO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(1~{R})-2-[2-(3-fluorophenyl)ethylamino]-2-oxidanylidene-1-pyridin-3-yl-ethyl]-~{N}-(4-propan-2-yloxyphenyl)-1~{H}-imidazole-4-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 
QCO "Create component" 2023-08-18 RCSB 
QCO "Initial release"  2023-11-08 RCSB 
# 
