data_A1BNX
# 
_chem_comp.id                                    A1BNX 
_chem_comp.name                                  "N'-(2-chlorophenyl)-N-[(3-hydroxyphenyl)methyl]-N-[(2P)-2-(1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]urea" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H18 Cl F3 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-09 
_chem_comp.pdbx_modified_date                    2025-04-11 
_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                        486.874 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BNX 
_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        9MS2 
_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 
A1BNX C12  C1  C  0 1 N N N N N N -21.875 -42.445 18.944 0.135  -0.444 -1.721 C12  A1BNX 1  
A1BNX C13  C2  C  0 1 Y N N N N N -22.720 -43.582 18.379 -0.195 -1.907 -1.576 C13  A1BNX 2  
A1BNX C14  C3  C  0 1 Y N N N N N -22.384 -44.889 18.690 -1.475 -2.356 -1.845 C14  A1BNX 3  
A1BNX C15  C4  C  0 1 Y N N N N N -23.157 -45.927 18.203 -1.781 -3.698 -1.713 C15  A1BNX 4  
A1BNX C16  C5  C  0 1 Y N N N N N -24.266 -45.644 17.428 -0.809 -4.594 -1.313 C16  A1BNX 5  
A1BNX C21  C6  C  0 1 Y N N N N N -24.635 -42.896 21.117 -2.341 0.027  0.445  C21  A1BNX 6  
A1BNX C20  C7  C  0 1 Y N N N N N -23.911 -41.989 20.371 -1.367 0.791  -0.179 C20  A1BNX 7  
A1BNX C17  C8  C  0 1 Y N N N N N -24.609 -44.339 17.130 0.476  -4.146 -1.043 C17  A1BNX 8  
A1BNX C23  C9  C  0 1 N N N N N N -26.722 -43.787 22.124 -4.643 -0.260 1.384  C23  A1BNX 9  
A1BNX C02  C10 C  0 1 N N N N N N -21.674 -42.305 21.469 0.880  0.338  0.464  C02  A1BNX 10 
A1BNX C04  C11 C  0 1 Y N N N N N -21.614 -42.156 24.015 3.144  -0.010 1.110  C04  A1BNX 11 
A1BNX C05  C12 C  0 1 Y N N N N N -21.584 -41.041 24.835 2.889  0.031  2.474  C05  A1BNX 12 
A1BNX C06  C13 C  0 1 Y N N N N N -20.910 -41.091 26.040 3.930  0.205  3.365  C06  A1BNX 13 
A1BNX C07  C14 C  0 1 Y N N N N N -20.275 -42.260 26.421 5.225  0.340  2.900  C07  A1BNX 14 
A1BNX C08  C15 C  0 1 Y N N N N N -20.312 -43.380 25.607 5.483  0.301  1.542  C08  A1BNX 15 
A1BNX C09  C16 C  0 1 Y N N N N N -20.985 -43.330 24.401 4.446  0.126  0.645  C09  A1BNX 16 
A1BNX C19  C17 C  0 1 Y N N N N N -23.834 -43.305 17.603 0.783  -2.799 -1.181 C19  A1BNX 17 
A1BNX C22  C18 C  0 1 Y N N N N N -25.995 -42.758 21.272 -3.583 0.573  0.710  C22  A1BNX 18 
A1BNX C27  C19 C  0 1 Y N N N N N -26.662 -41.710 20.657 -3.856 1.883  0.360  C27  A1BNX 19 
A1BNX C28  C20 C  0 1 Y N N N N N -25.946 -40.801 19.893 -2.888 2.653  -0.258 C28  A1BNX 20 
A1BNX C29  C21 C  0 1 Y N N N N N -24.572 -40.933 19.752 -1.644 2.110  -0.537 C29  A1BNX 21 
A1BNX C31  C22 C  0 1 Y N N N N N -23.011 -39.188 19.386 -0.815 3.636  -2.303 C31  A1BNX 22 
A1BNX C32  C23 C  0 1 Y N N N N N -22.605 -38.524 18.239 0.371  4.223  -2.550 C32  A1BNX 23 
A1BNX C34  C24 C  0 1 Y N N N N N -24.074 -39.978 17.696 0.626  3.046  -0.758 C34  A1BNX 24 
A1BNX F24  F1  F  0 1 N N N N N N -26.617 -45.017 21.541 -4.464 -1.606 1.043  F24  A1BNX 25 
A1BNX F25  F2  F  0 1 N N N N N N -28.039 -43.445 22.235 -4.540 -0.113 2.771  F25  A1BNX 26 
A1BNX F26  F3  F  0 1 N N N N N N -26.157 -43.825 23.365 -5.907 0.163  0.962  F26  A1BNX 27 
A1BNX N03  N1  N  0 1 N N N N N N -22.329 -42.101 22.755 2.091  -0.192 0.205  N03  A1BNX 28 
A1BNX N11  N2  N  0 1 N N N N N N -22.473 -42.221 20.253 -0.108 0.240  -0.448 N11  A1BNX 29 
A1BNX N30  N3  N  0 1 Y N N N N N -23.917 -40.070 19.003 -0.660 2.890  -1.164 N30  A1BNX 30 
A1BNX N33  N4  N  0 1 Y N N N N N -23.281 -39.041 17.226 1.232  3.845  -1.594 N33  A1BNX 31 
A1BNX O01  O1  O  0 1 N N N N N N -20.512 -42.519 21.402 0.678  0.905  1.520  O01  A1BNX 32 
A1BNX O18  O2  O  0 1 N N N N N N -25.730 -44.078 16.339 1.435  -5.025 -0.649 O18  A1BNX 33 
A1BNX CL10 CL1 CL 0 0 N N N N N N -21.032 -44.773 23.349 4.771  0.075  -1.059 CL10 A1BNX 34 
A1BNX H1   H1  H  0 1 N N N N N N -20.820 -42.743 19.036 1.184  -0.334 -1.998 H1   A1BNX 35 
A1BNX H2   H2  H  0 1 N N N N N N -21.949 -41.546 18.315 -0.493 -0.004 -2.495 H2   A1BNX 36 
A1BNX H3   H3  H  0 1 N N N N N N -21.524 -45.096 19.309 -2.237 -1.658 -2.158 H3   A1BNX 37 
A1BNX H4   H4  H  0 1 N N N N N N -22.896 -46.951 18.426 -2.782 -4.046 -1.923 H4   A1BNX 38 
A1BNX H5   H5  H  0 1 N N N N N N -24.873 -46.454 17.050 -1.048 -5.641 -1.209 H5   A1BNX 39 
A1BNX H6   H6  H  0 1 N N N N N N -24.127 -43.726 21.586 -2.132 -0.996 0.720  H6   A1BNX 40 
A1BNX H7   H7  H  0 1 N N N N N N -22.086 -40.134 24.533 1.877  -0.074 2.838  H7   A1BNX 41 
A1BNX H8   H8  H  0 1 N N N N N N -20.879 -40.222 26.681 3.731  0.237  4.426  H8   A1BNX 42 
A1BNX H9   H9  H  0 1 N N N N N N -19.746 -42.299 27.362 6.037  0.476  3.599  H9   A1BNX 43 
A1BNX H10  H10 H  0 1 N N N N N N -19.817 -44.289 25.914 6.496  0.407  1.182  H10  A1BNX 44 
A1BNX H11  H11 H  0 1 N N N N N N -24.093 -42.283 17.371 1.782  -2.448 -0.972 H11  A1BNX 45 
A1BNX H12  H12 H  0 1 N N N N N N -27.730 -41.602 20.772 -4.827 2.305  0.570  H12  A1BNX 46 
A1BNX H13  H13 H  0 1 N N N N N N -26.460 -39.986 19.405 -3.105 3.675  -0.531 H13  A1BNX 47 
A1BNX H14  H14 H  0 1 N N N N N N -22.657 -39.018 20.392 -1.717 3.737  -2.888 H14  A1BNX 48 
A1BNX H15  H15 H  0 1 N N N N N N -21.873 -37.732 18.183 0.592  4.884  -3.375 H15  A1BNX 49 
A1BNX H16  H16 H  0 1 N N N N N N -24.749 -40.579 17.105 1.072  2.589  0.113  H16  A1BNX 50 
A1BNX H17  H17 H  0 1 N N N N N N -23.312 -41.916 22.769 2.234  -0.701 -0.609 H17  A1BNX 51 
A1BNX H18  H18 H  0 1 N N N N N N -25.828 -43.140 16.228 1.936  -5.414 -1.378 H18  A1BNX 52 
# 
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 
A1BNX O18  C17 SING N N 1  
A1BNX C17  C16 DOUB Y N 2  
A1BNX C17  C19 SING Y N 3  
A1BNX N33  C34 DOUB Y N 4  
A1BNX N33  C32 SING Y N 5  
A1BNX C16  C15 SING Y N 6  
A1BNX C19  C13 DOUB Y N 7  
A1BNX C34  N30 SING Y N 8  
A1BNX C15  C14 DOUB Y N 9  
A1BNX C32  C31 DOUB Y N 10 
A1BNX C13  C14 SING Y N 11 
A1BNX C13  C12 SING N N 12 
A1BNX C12  N11 SING N N 13 
A1BNX N30  C31 SING Y N 14 
A1BNX N30  C29 SING N N 15 
A1BNX C29  C28 DOUB Y N 16 
A1BNX C29  C20 SING Y N 17 
A1BNX C28  C27 SING Y N 18 
A1BNX N11  C20 SING N N 19 
A1BNX N11  C02 SING N N 20 
A1BNX C20  C21 DOUB Y N 21 
A1BNX C27  C22 DOUB Y N 22 
A1BNX C21  C22 SING Y N 23 
A1BNX C22  C23 SING N N 24 
A1BNX O01  C02 DOUB N N 25 
A1BNX C02  N03 SING N N 26 
A1BNX F24  C23 SING N N 27 
A1BNX C23  F25 SING N N 28 
A1BNX C23  F26 SING N N 29 
A1BNX N03  C04 SING N N 30 
A1BNX CL10 C09 SING N N 31 
A1BNX C04  C09 DOUB Y N 32 
A1BNX C04  C05 SING Y N 33 
A1BNX C09  C08 SING Y N 34 
A1BNX C05  C06 DOUB Y N 35 
A1BNX C08  C07 DOUB Y N 36 
A1BNX C06  C07 SING Y N 37 
A1BNX C12  H1  SING N N 38 
A1BNX C12  H2  SING N N 39 
A1BNX C14  H3  SING N N 40 
A1BNX C15  H4  SING N N 41 
A1BNX C16  H5  SING N N 42 
A1BNX C21  H6  SING N N 43 
A1BNX C05  H7  SING N N 44 
A1BNX C06  H8  SING N N 45 
A1BNX C07  H9  SING N N 46 
A1BNX C08  H10 SING N N 47 
A1BNX C19  H11 SING N N 48 
A1BNX C27  H12 SING N N 49 
A1BNX C28  H13 SING N N 50 
A1BNX C31  H14 SING N N 51 
A1BNX C32  H15 SING N N 52 
A1BNX C34  H16 SING N N 53 
A1BNX N03  H17 SING N N 54 
A1BNX O18  H18 SING N N 55 
# 
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 
A1BNX SMILES           ACDLabs              14.52   "Clc1ccccc1NC(=O)N(Cc1cccc(O)c1)c1cc(ccc1n1ccnc1)C(F)(F)F"                                                                                                      
A1BNX InChI            InChI                1.06    "InChI=1S/C24H18ClF3N4O2/c25-19-6-1-2-7-20(19)30-23(34)32(14-16-4-3-5-18(33)12-16)22-13-17(24(26,27)28)8-9-21(22)31-11-10-29-15-31/h1-13,15,33H,14H2,(H,30,34)" 
A1BNX InChIKey         InChI                1.06    VZCCVRYFCXBWQT-UHFFFAOYSA-N                                                                                                                                     
A1BNX SMILES_CANONICAL CACTVS               3.385   "Oc1cccc(CN(C(=O)Nc2ccccc2Cl)c3cc(ccc3n4ccnc4)C(F)(F)F)c1"                                                                                                      
A1BNX SMILES           CACTVS               3.385   "Oc1cccc(CN(C(=O)Nc2ccccc2Cl)c3cc(ccc3n4ccnc4)C(F)(F)F)c1"                                                                                                      
A1BNX SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(c(c1)NC(=O)N(Cc2cccc(c2)O)c3cc(ccc3n4ccnc4)C(F)(F)F)Cl"                                                                                                  
A1BNX SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc(c(c1)NC(=O)N(Cc2cccc(c2)O)c3cc(ccc3n4ccnc4)C(F)(F)F)Cl"                                                                                                  
# 
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 
A1BNX "SYSTEMATIC NAME" ACDLabs              14.52   "N'-(2-chlorophenyl)-N-[(3-hydroxyphenyl)methyl]-N-[(2P)-2-(1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]urea" 
A1BNX "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "3-(2-chlorophenyl)-1-[(3-hydroxyphenyl)methyl]-1-[2-imidazol-1-yl-5-(trifluoromethyl)phenyl]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 
A1BNX "Create component" 2025-01-09 RCSB 
A1BNX "Initial release"  2025-04-16 RCSB 
# 
