data_QBR
# 
_chem_comp.id                                    QBR 
_chem_comp.name                                  "N-(4-tert-butylphenyl)-N-[(1R)-2-{[2-(3-fluorophenyl)ethyl]amino}-2-oxo-1-(pyridin-3-yl)ethyl]furan-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H30 F N3 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                        499.576 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QBR 
_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        7GHN 
_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 
QBR N1  N1  N 0 1 N N N N N N -20.148 7.458 28.690 -1.884 -0.159 -0.803 N1  QBR 1  
QBR C4  C1  C 0 1 Y N N N N N -23.619 4.069 29.475 4.880  0.923  0.800  C4  QBR 2  
QBR C5  C2  C 0 1 Y N N N N N -23.834 5.316 28.897 3.907  0.751  1.767  C5  QBR 3  
QBR C6  C3  C 0 1 Y N N N N N -23.095 5.741 27.808 2.788  -0.012 1.495  C6  QBR 4  
QBR C7  C4  C 0 1 Y N N N N N -22.090 4.931 27.284 2.642  -0.607 0.248  C7  QBR 5  
QBR C8  C5  C 0 1 Y N N N N N -21.858 3.683 27.858 3.622  -0.433 -0.720 C8  QBR 6  
QBR C10 C6  C 0 1 N N R N N N -20.077 6.240 26.592 0.481  -0.871 -0.939 C10 QBR 7  
QBR C13 C7  C 0 1 N N N N N N -20.938 6.792 30.935 -4.196 0.614  -1.003 C13 QBR 8  
QBR C15 C8  C 0 1 Y N N N N N -21.116 7.687 33.290 -6.407 -0.156 -0.116 C15 QBR 9  
QBR C17 C9  C 0 1 Y N N N N N -19.924 6.683 35.125 -7.808 1.292  1.178  C17 QBR 10 
QBR C20 C10 C 0 1 Y N N N N N -18.810 5.866 25.838 0.948  0.423  -1.553 C20 QBR 11 
QBR C21 C11 C 0 1 Y N N N N N -17.960 6.851 25.361 0.938  0.591  -2.929 C21 QBR 12 
QBR C22 C12 C 0 1 Y N N N N N -16.697 6.520 24.904 1.377  1.799  -3.450 C22 QBR 13 
QBR C24 C13 C 0 1 Y N N N N N -18.342 4.558 25.790 1.387  1.460  -0.751 C24 QBR 14 
QBR C26 C14 C 0 1 Y N N N N N -22.813 4.607 24.466 0.241  -3.453 0.159  C26 QBR 15 
QBR C28 C15 C 0 1 Y N N N N N -24.390 3.696 23.181 -1.227 -5.119 0.064  C28 QBR 16 
QBR O1  O1  O 0 1 N N N N N N -20.937 5.888 24.027 2.177  -2.981 1.361  O1  QBR 17 
QBR C25 C16 C 0 1 N N N N N N -21.577 5.333 24.904 1.369  -2.596 0.536  C25 QBR 18 
QBR O2  O2  O 0 1 Y N N N N N -23.859 4.255 25.269 -0.656 -3.199 -0.816 O2  QBR 19 
QBR C29 C17 C 0 1 Y N N N N N -24.810 3.698 24.436 -1.543 -4.201 -0.876 C29 QBR 20 
QBR C27 C18 C 0 1 Y N N N N N -23.094 4.280 23.183 -0.082 -4.651 0.729  C27 QBR 21 
QBR N   N2  N 0 1 N N N N N N -21.253 5.415 26.218 1.511  -1.381 -0.031 N   QBR 22 
QBR C9  C19 C 0 1 Y N N N N N -22.613 3.263 28.943 4.735  0.336  -0.444 C9  QBR 23 
QBR C1  C20 C 0 1 N N N N N N -24.516 3.609 30.634 6.100  1.756  1.101  C1  QBR 24 
QBR C3  C21 C 0 1 N N N N N N -25.973 3.542 30.162 7.013  1.785  -0.126 C3  QBR 25 
QBR C2  C22 C 0 1 N N N N N N -24.429 4.615 31.791 5.669  3.182  1.451  C2  QBR 26 
QBR C   C23 C 0 1 N N N N N N -24.131 2.222 31.184 6.855  1.146  2.284  C   QBR 27 
QBR N2  N3  N 0 1 Y N N N N N -17.121 4.210 25.360 1.798  2.595  -1.281 N2  QBR 28 
QBR C23 C24 C 0 1 Y N N N N N -16.321 5.191 24.927 1.807  2.788  -2.586 C23 QBR 29 
QBR C11 C25 C 0 1 N N N N N N -19.822 6.305 28.107 -0.793 -0.631 -0.169 C11 QBR 30 
QBR O   O3  O 0 1 N N N N N N -19.316 5.361 28.700 -0.835 -0.863 1.020  O   QBR 31 
QBR C12 C26 C 0 1 N N N N N N -19.983 7.669 30.123 -3.122 0.075  -0.056 C12 QBR 32 
QBR C14 C27 C 0 1 Y N N N N N -20.599 6.747 32.407 -5.470 0.854  -0.233 C14 QBR 33 
QBR C19 C28 C 0 1 Y N N N N N -19.742 5.767 32.899 -5.700 2.083  0.355  C19 QBR 34 
QBR C18 C29 C 0 1 Y N N N N N -19.425 5.771 34.236 -6.870 2.303  1.062  C18 QBR 35 
QBR F   F1  F 0 1 N N N N N N -18.541 4.844 34.688 -7.096 3.504  1.637  F   QBR 36 
QBR C16 C30 C 0 1 Y N N N N N -20.782 7.656 34.637 -7.575 0.063  0.589  C16 QBR 37 
QBR H1  H1  H 0 1 N N N N N N -20.516 8.199 28.129 -1.849 0.031  -1.754 H1  QBR 38 
QBR H2  H2  H 0 1 N N N N N N -24.593 5.965 29.307 4.021  1.214  2.736  H2  QBR 39 
QBR H3  H3  H 0 1 N N N N N N -23.298 6.704 27.362 2.028  -0.146 2.250  H3  QBR 40 
QBR H4  H4  H 0 1 N N N N N N -21.088 3.041 27.457 3.512  -0.895 -1.691 H4  QBR 41 
QBR H5  H5  H 0 1 N N N N N N -20.315 7.270 26.287 0.297  -1.602 -1.727 H5  QBR 42 
QBR H6  H6  H 0 1 N N N N N N -21.958 7.189 30.823 -3.855 1.551  -1.443 H6  QBR 43 
QBR H7  H7  H 0 1 N N N N N N -20.897 5.768 30.535 -4.381 -0.113 -1.793 H7  QBR 44 
QBR H8  H8  H 0 1 N N N N N N -21.786 8.451 32.924 -6.228 -1.115 -0.580 H8  QBR 45 
QBR H9  H9  H 0 1 N N N N N N -19.659 6.646 36.171 -8.721 1.462  1.730  H9  QBR 46 
QBR H10 H10 H 0 1 N N N N N N -18.285 7.881 25.346 0.597  -0.200 -3.580 H10 QBR 47 
QBR H11 H11 H 0 1 N N N N N N -16.023 7.281 24.539 1.384  1.964  -4.517 H11 QBR 48 
QBR H12 H12 H 0 1 N N N N N N -19.005 3.772 26.120 1.393  1.339  0.322  H12 QBR 49 
QBR H13 H13 H 0 1 N N N N N N -24.928 3.323 22.322 -1.752 -6.041 0.263  H13 QBR 50 
QBR H14 H14 H 0 1 N N N N N N -25.766 3.316 24.764 -2.376 -4.264 -1.560 H14 QBR 51 
QBR H15 H15 H 0 1 N N N N N N -22.456 4.433 22.325 0.439  -5.141 1.538  H15 QBR 52 
QBR H16 H16 H 0 1 N N N N N N -22.419 2.296 29.383 5.498  0.472  -1.196 H16 QBR 53 
QBR H17 H17 H 0 1 N N N N N N -26.614 3.212 30.993 6.475  2.219  -0.969 H17 QBR 54 
QBR H18 H18 H 0 1 N N N N N N -26.295 4.538 29.824 7.894  2.388  0.091  H18 QBR 55 
QBR H19 H19 H 0 1 N N N N N N -26.056 2.828 29.330 7.319  0.769  -0.375 H19 QBR 56 
QBR H20 H20 H 0 1 N N N N N N -25.073 4.281 32.618 5.019  3.161  2.325  H20 QBR 57 
QBR H21 H21 H 0 1 N N N N N N -23.388 4.682 32.141 6.551  3.784  1.668  H21 QBR 58 
QBR H22 H22 H 0 1 N N N N N N -24.763 5.604 31.443 5.131  3.616  0.608  H22 QBR 59 
QBR H23 H23 H 0 1 N N N N N N -24.808 1.953 32.008 7.161  0.131  2.035  H23 QBR 60 
QBR H24 H24 H 0 1 N N N N N N -24.214 1.474 30.382 7.736  1.749  2.501  H24 QBR 61 
QBR H25 H25 H 0 1 N N N N N N -23.096 2.249 31.555 6.204  1.126  3.158  H25 QBR 62 
QBR H26 H26 H 0 1 N N N N N N -15.332 4.931 24.578 2.151  3.731  -2.984 H26 QBR 63 
QBR H27 H27 H 0 1 N N N N N N -18.948 7.424 30.403 -3.463 -0.862 0.385  H27 QBR 64 
QBR H28 H28 H 0 1 N N N N N N -20.185 8.725 30.354 -2.937 0.802  0.735  H28 QBR 65 
QBR H29 H29 H 0 1 N N N N N N -19.333 5.015 32.240 -4.967 2.871  0.264  H29 QBR 66 
QBR H30 H30 H 0 1 N N N N N N -21.193 8.395 35.309 -8.309 -0.725 0.677  H30 QBR 67 
# 
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 
QBR C28 C27 SING Y N 1  
QBR C28 C29 DOUB Y N 2  
QBR C27 C26 DOUB Y N 3  
QBR O1  C25 DOUB N N 4  
QBR C29 O2  SING Y N 5  
QBR C26 C25 SING N N 6  
QBR C26 O2  SING Y N 7  
QBR C25 N   SING N N 8  
QBR C22 C23 DOUB Y N 9  
QBR C22 C21 SING Y N 10 
QBR C23 N2  SING Y N 11 
QBR N2  C24 DOUB Y N 12 
QBR C21 C20 DOUB Y N 13 
QBR C24 C20 SING Y N 14 
QBR C20 C10 SING N N 15 
QBR N   C10 SING N N 16 
QBR N   C7  SING N N 17 
QBR C10 C11 SING N N 18 
QBR C7  C6  DOUB Y N 19 
QBR C7  C8  SING Y N 20 
QBR C6  C5  SING Y N 21 
QBR C8  C9  DOUB Y N 22 
QBR C11 N1  SING N N 23 
QBR C11 O   DOUB N N 24 
QBR N1  C12 SING N N 25 
QBR C5  C4  DOUB Y N 26 
QBR C9  C4  SING Y N 27 
QBR C4  C1  SING N N 28 
QBR C12 C13 SING N N 29 
QBR C3  C1  SING N N 30 
QBR C1  C   SING N N 31 
QBR C1  C2  SING N N 32 
QBR C13 C14 SING N N 33 
QBR C14 C19 DOUB Y N 34 
QBR C14 C15 SING Y N 35 
QBR C19 C18 SING Y N 36 
QBR C15 C16 DOUB Y N 37 
QBR C18 F   SING N N 38 
QBR C18 C17 DOUB Y N 39 
QBR C16 C17 SING Y N 40 
QBR N1  H1  SING N N 41 
QBR C5  H2  SING N N 42 
QBR C6  H3  SING N N 43 
QBR C8  H4  SING N N 44 
QBR C10 H5  SING N N 45 
QBR C13 H6  SING N N 46 
QBR C13 H7  SING N N 47 
QBR C15 H8  SING N N 48 
QBR C17 H9  SING N N 49 
QBR C21 H10 SING N N 50 
QBR C22 H11 SING N N 51 
QBR C24 H12 SING N N 52 
QBR C28 H13 SING N N 53 
QBR C29 H14 SING N N 54 
QBR C27 H15 SING N N 55 
QBR C9  H16 SING N N 56 
QBR C3  H17 SING N N 57 
QBR C3  H18 SING N N 58 
QBR C3  H19 SING N N 59 
QBR C2  H20 SING N N 60 
QBR C2  H21 SING N N 61 
QBR C2  H22 SING N N 62 
QBR C   H23 SING N N 63 
QBR C   H24 SING N N 64 
QBR C   H25 SING N N 65 
QBR C23 H26 SING N N 66 
QBR C12 H27 SING N N 67 
QBR C12 H28 SING N N 68 
QBR C19 H29 SING N N 69 
QBR C16 H30 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 
QBR SMILES           ACDLabs              12.01 "O=C(N(C(c1cccnc1)C(=O)NCCc1cccc(F)c1)c1ccc(cc1)C(C)(C)C)c1ccco1"                                                                                                                               
QBR InChI            InChI                1.06  "InChI=1S/C30H30FN3O3/c1-30(2,3)23-11-13-25(14-12-23)34(29(36)26-10-6-18-37-26)27(22-8-5-16-32-20-22)28(35)33-17-15-21-7-4-9-24(31)19-21/h4-14,16,18-20,27H,15,17H2,1-3H3,(H,33,35)/t27-/m1/s1" 
QBR InChIKey         InChI                1.06  WPJAOHFPXGCVSV-HHHXNRCGSA-N                                                                                                                                                                     
QBR SMILES_CANONICAL CACTVS               3.385 "CC(C)(C)c1ccc(cc1)N([C@@H](C(=O)NCCc2cccc(F)c2)c3cccnc3)C(=O)c4occc4"                                                                                                                          
QBR SMILES           CACTVS               3.385 "CC(C)(C)c1ccc(cc1)N([CH](C(=O)NCCc2cccc(F)c2)c3cccnc3)C(=O)c4occc4"                                                                                                                            
QBR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)c1ccc(cc1)N([C@H](c2cccnc2)C(=O)NCCc3cccc(c3)F)C(=O)c4ccco4"                                                                                                                           
QBR SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(C)c1ccc(cc1)N(C(c2cccnc2)C(=O)NCCc3cccc(c3)F)C(=O)c4ccco4"                                                                                                                               
# 
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 
QBR "SYSTEMATIC NAME" ACDLabs              12.01 "N-(4-tert-butylphenyl)-N-[(1R)-2-{[2-(3-fluorophenyl)ethyl]amino}-2-oxo-1-(pyridin-3-yl)ethyl]furan-2-carboxamide"                    
QBR "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-(4-~{tert}-butylphenyl)-~{N}-[(1~{R})-2-[2-(3-fluorophenyl)ethylamino]-2-oxidanylidene-1-pyridin-3-yl-ethyl]furan-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 
QBR "Create component" 2023-08-18 RCSB 
QBR "Initial release"  2023-11-08 RCSB 
# 
