data_A1BWC
# 
_chem_comp.id                                    A1BWC 
_chem_comp.name                                  "N-(3,5-difluoro-4-{[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy}phenyl)-N'-[3-(morpholin-4-yl)propyl]urea" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H22 F5 N5 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-07 
_chem_comp.pdbx_modified_date                    2025-06-20 
_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                        499.434 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BWC 
_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        9N7R 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1BWC C4   C1  C 0 1 Y N N N N N 10.167 -5.112  24.950 -2.251 0.657  -0.267 C4   A1BWC 1  
A1BWC C5   C2  C 0 1 Y N N N N N 9.524  -6.098  24.063 -1.355 0.498  0.782  C5   A1BWC 2  
A1BWC C6   C3  C 0 1 Y N N N N N 8.961  -7.256  24.603 0.001  0.663  0.565  C6   A1BWC 3  
A1BWC C7   C4  C 0 1 Y N N N N N 9.027  -7.478  26.023 0.466  0.987  -0.702 C7   A1BWC 4  
A1BWC C10  C5  C 0 1 Y N N N N N 10.167 -5.298  26.289 -1.785 0.981  -1.535 C10  A1BWC 5  
A1BWC C13  C6  C 0 1 Y N N N N N 13.100 -4.565  24.203 -3.298 -1.825 -0.584 C13  A1BWC 6  
A1BWC C20  C7  C 0 1 N N N N N N 9.720  -1.444  23.001 -6.585 1.310  0.670  C20  A1BWC 7  
A1BWC C21  C8  C 0 1 N N N N N N 7.960  -9.783  25.933 2.728  0.415  -0.228 C21  A1BWC 8  
A1BWC C24  C9  C 0 1 N N N N N N 6.757  -12.061 26.265 5.014  -0.153 0.394  C24  A1BWC 9  
A1BWC C26  C10 C 0 1 N N N N N N 4.544  -10.968 25.569 7.442  -0.525 0.853  C26  A1BWC 10 
A1BWC C28  C11 C 0 1 N N N N N N 2.585  -9.933  24.826 9.142  -0.364 -0.866 C28  A1BWC 11 
A1BWC C1   C12 C 0 1 Y N N N N N 12.121 -2.570  23.142 -5.469 -0.999 -0.012 C1   A1BWC 12 
A1BWC C14  C13 C 0 1 Y N N N N N 14.372 -4.170  23.624 -3.863 -3.079 -0.731 C14  A1BWC 13 
A1BWC C16  C14 C 0 1 Y N N N N N 13.368 -2.273  22.639 -5.970 -2.301 -0.186 C16  A1BWC 14 
A1BWC C18  C15 C 0 1 Y N N N N N 12.008 -0.675  21.930 -7.685 -0.972 0.404  C18  A1BWC 15 
A1BWC C19  C16 C 0 1 Y N N N N N 11.246 -1.569  22.705 -6.611 -0.167 0.370  C19  A1BWC 16 
A1BWC C2   C17 C 0 1 Y N N N N N 11.963 -3.730  23.928 -4.103 -0.754 -0.215 C2   A1BWC 17 
A1BWC C25  C18 C 0 1 N N N N N N 5.828  -11.723 25.085 6.434  0.313  0.065  C25  A1BWC 18 
A1BWC C29  C19 C 0 1 N N N N N N 2.947  -12.131 24.227 9.785  -0.691 1.444  C29  A1BWC 19 
A1BWC C30  C20 C 0 1 N N N N N N 2.062  -11.958 22.996 11.182 -0.153 1.117  C30  A1BWC 20 
A1BWC C32  C21 C 0 1 N N N N N N 1.650  -9.749  23.633 10.544 0.170  -1.169 C32  A1BWC 21 
A1BWC C9   C22 C 0 1 Y N N N N N 9.579  -6.514  26.853 -0.429 1.146  -1.751 C9   A1BWC 22 
A1BWC F11  F1  F 0 1 N N N N N N 10.707 -4.435  27.091 -2.656 1.134  -2.556 F11  A1BWC 23 
A1BWC F12  F2  F 0 1 N N N N N N 9.513  -5.865  22.721 -1.809 0.183  2.015  F12  A1BWC 24 
A1BWC F33  F3  F 0 1 N N N N N N 9.186  -0.305  22.394 -5.725 1.553  1.745  F33  A1BWC 25 
A1BWC F34  F4  F 0 1 N N N N N N 9.080  -2.502  22.506 -6.133 2.006  -0.456 F34  A1BWC 26 
A1BWC F35  F5  F 0 1 N N N N N N 9.520  -1.371  24.418 -7.875 1.741  0.997  F35  A1BWC 27 
A1BWC N15  N1  N 0 1 Y N N N N N 14.505 -3.109  22.899 -5.149 -3.284 -0.535 N15  A1BWC 28 
A1BWC N17  N2  N 0 1 Y N N N N N 13.268 -1.111  21.902 -7.319 -2.250 0.072  N17  A1BWC 29 
A1BWC N22  N3  N 0 1 N N N N N N 7.258  -10.818 26.821 4.049  0.650  -0.360 N22  A1BWC 30 
A1BWC N27  N4  N 0 1 N N N N N N 3.530  -10.887 24.525 8.805  -0.077 0.536  N27  A1BWC 31 
A1BWC N8   N5  N 0 1 N N N N N N 8.420  -8.588  26.635 1.840  1.154  -0.922 N8   A1BWC 32 
A1BWC O23  O1  O 0 1 N N N N N N 8.136  -9.980  24.743 2.338  -0.463 0.518  O23  A1BWC 33 
A1BWC O3   O2  O 0 1 N N N N N N 10.686 -3.897  24.382 -3.584 0.489  -0.055 O3   A1BWC 34 
A1BWC O31  O3  O 0 1 N N N N N N 1.119  -10.958 23.164 11.478 -0.414 -0.257 O31  A1BWC 35 
A1BWC H61  H1  H 0 1 N N N N N N 8.480  -7.979  23.960 0.697  0.540  1.381  H61  A1BWC 36 
A1BWC H131 H2  H 0 0 N N N N N N 13.012 -5.450  24.815 -2.240 -1.680 -0.749 H131 A1BWC 37 
A1BWC H242 H3  H 0 0 N N N N N N 6.196  -12.613 27.034 4.905  -1.203 0.123  H242 A1BWC 38 
A1BWC H241 H4  H 0 0 N N N N N N 7.598  -12.676 25.912 4.831  -0.033 1.462  H241 A1BWC 39 
A1BWC H262 H5  H 0 0 N N N N N N 4.825  -9.948  25.871 7.259  -0.405 1.921  H262 A1BWC 40 
A1BWC H261 H6  H 0 0 N N N N N N 4.122  -11.503 26.433 7.332  -1.575 0.581  H261 A1BWC 41 
A1BWC H281 H7  H 0 0 N N N N N N 3.085  -8.979  25.050 8.418  0.121  -1.520 H281 A1BWC 42 
A1BWC H282 H8  H 0 0 N N N N N N 2.003  -10.257 25.702 9.118  -1.441 -1.033 H282 A1BWC 43 
A1BWC H141 H9  H 0 0 N N N N N N 15.240 -4.787  23.806 -3.235 -3.910 -1.014 H141 A1BWC 44 
A1BWC H181 H10 H 0 0 N N N N N N 11.636 0.213   21.441 -8.687 -0.658 0.655  H181 A1BWC 45 
A1BWC H251 H11 H 0 0 N N N N N N 5.528  -12.657 24.586 6.617  0.193  -1.003 H251 A1BWC 46 
A1BWC H252 H12 H 0 0 N N N N N N 6.372  -11.085 24.373 6.543  1.363  0.336  H252 A1BWC 47 
A1BWC H292 H13 H 0 0 N N N N N N 2.339  -12.471 25.078 9.773  -1.774 1.314  H292 A1BWC 48 
A1BWC H291 H14 H 0 0 N N N N N N 3.734  -12.871 24.019 9.531  -0.445 2.474  H291 A1BWC 49 
A1BWC H301 H15 H 0 0 N N N N N N 1.541  -12.906 22.799 11.209 0.922  1.298  H301 A1BWC 50 
A1BWC H302 H16 H 0 0 N N N N N N 2.698  -11.703 22.136 11.919 -0.648 1.749  H302 A1BWC 51 
A1BWC H321 H17 H 0 0 N N N N N N 2.213  -9.273  22.817 10.820 -0.091 -2.191 H321 A1BWC 52 
A1BWC H322 H18 H 0 0 N N N N N N 0.819  -9.095  23.936 10.552 1.254  -1.056 H322 A1BWC 53 
A1BWC H91  H19 H 0 1 N N N N N N 9.575  -6.661  27.923 -0.067 1.398  -2.737 H91  A1BWC 54 
A1BWC H171 H20 H 0 0 N N N N N N 14.023 -0.665  21.421 -7.923 -3.007 0.028  H171 A1BWC 55 
A1BWC H221 H21 H 0 0 N N N N N N 7.144  -10.633 27.797 4.360  1.350  -0.955 H221 A1BWC 56 
A1BWC H81  H23 H 0 1 N N N N N N 8.293  -8.557  27.626 2.152  1.801  -1.574 H81  A1BWC 57 
# 
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 
A1BWC N17 C18  SING Y N 1  
A1BWC N17 C16  SING Y N 2  
A1BWC C18 C19  DOUB Y N 3  
A1BWC F33 C20  SING N N 4  
A1BWC F34 C20  SING N N 5  
A1BWC C16 N15  DOUB Y N 6  
A1BWC C16 C1   SING Y N 7  
A1BWC C19 C20  SING N N 8  
A1BWC C19 C1   SING Y N 9  
A1BWC F12 C5   SING N N 10 
A1BWC N15 C14  SING Y N 11 
A1BWC C30 O31  SING N N 12 
A1BWC C30 C29  SING N N 13 
A1BWC C20 F35  SING N N 14 
A1BWC C1  C2   DOUB Y N 15 
A1BWC O31 C32  SING N N 16 
A1BWC C14 C13  DOUB Y N 17 
A1BWC C32 C28  SING N N 18 
A1BWC C2  C13  SING Y N 19 
A1BWC C2  O3   SING N N 20 
A1BWC C5  C6   DOUB Y N 21 
A1BWC C5  C4   SING Y N 22 
A1BWC C29 N27  SING N N 23 
A1BWC O3  C4   SING N N 24 
A1BWC N27 C28  SING N N 25 
A1BWC N27 C26  SING N N 26 
A1BWC C6  C7   SING Y N 27 
A1BWC O23 C21  DOUB N N 28 
A1BWC C4  C10  DOUB Y N 29 
A1BWC C25 C26  SING N N 30 
A1BWC C25 C24  SING N N 31 
A1BWC C21 N8   SING N N 32 
A1BWC C21 N22  SING N N 33 
A1BWC C7  N8   SING N N 34 
A1BWC C7  C9   DOUB Y N 35 
A1BWC C24 N22  SING N N 36 
A1BWC C10 C9   SING Y N 37 
A1BWC C10 F11  SING N N 38 
A1BWC C6  H61  SING N N 39 
A1BWC C13 H131 SING N N 40 
A1BWC C24 H242 SING N N 41 
A1BWC C24 H241 SING N N 42 
A1BWC C26 H262 SING N N 43 
A1BWC C26 H261 SING N N 44 
A1BWC C28 H281 SING N N 45 
A1BWC C28 H282 SING N N 46 
A1BWC C14 H141 SING N N 47 
A1BWC C18 H181 SING N N 48 
A1BWC C25 H251 SING N N 49 
A1BWC C25 H252 SING N N 50 
A1BWC C29 H292 SING N N 51 
A1BWC C29 H291 SING N N 52 
A1BWC C30 H301 SING N N 53 
A1BWC C30 H302 SING N N 54 
A1BWC C32 H321 SING N N 55 
A1BWC C32 H322 SING N N 56 
A1BWC C9  H91  SING N N 57 
A1BWC N17 H171 SING N N 58 
A1BWC N22 H221 SING N N 59 
A1BWC N8  H81  SING N N 60 
# 
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 
A1BWC SMILES           ACDLabs              14.52   "FC(F)(F)c1c[NH]c2nccc(Oc3c(F)cc(cc3F)NC(=O)NCCCN3CCOCC3)c21"                                                                                                                     
A1BWC InChI            InChI                1.06    "InChI=1S/C22H22F5N5O3/c23-15-10-13(31-21(33)29-3-1-5-32-6-8-34-9-7-32)11-16(24)19(15)35-17-2-4-28-20-18(17)14(12-30-20)22(25,26)27/h2,4,10-12H,1,3,5-9H2,(H,28,30)(H2,29,31,33)" 
A1BWC InChIKey         InChI                1.06    DYJKKWARNHEHJB-UHFFFAOYSA-N                                                                                                                                                       
A1BWC SMILES_CANONICAL CACTVS               3.385   "Fc1cc(NC(=O)NCCCN2CCOCC2)cc(F)c1Oc3ccnc4[nH]cc(c34)C(F)(F)F"                                                                                                                     
A1BWC SMILES           CACTVS               3.385   "Fc1cc(NC(=O)NCCCN2CCOCC2)cc(F)c1Oc3ccnc4[nH]cc(c34)C(F)(F)F"                                                                                                                     
A1BWC SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cnc2c(c1Oc3c(cc(cc3F)NC(=O)NCCCN4CCOCC4)F)c(c[nH]2)C(F)(F)F"                                                                                                                   
A1BWC SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cnc2c(c1Oc3c(cc(cc3F)NC(=O)NCCCN4CCOCC4)F)c(c[nH]2)C(F)(F)F"                                                                                                                   
# 
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 
A1BWC "SYSTEMATIC NAME" ACDLabs              14.52   "N-(3,5-difluoro-4-{[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy}phenyl)-N'-[3-(morpholin-4-yl)propyl]urea"       
A1BWC "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1-[3,5-bis(fluoranyl)-4-[[3-(trifluoromethyl)-1~{H}-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(3-morpholin-4-ylpropyl)urea" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BWC "Create component" 2025-02-07 RCSB 
A1BWC "Initial release"  2025-06-25 RCSB 
# 
