data_A1ASO
# 
_chem_comp.id                                    A1ASO 
_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                     2024-05-20 
_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                     A1ASO 
_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        9BVC 
_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 
A1ASO C11  C1  C  0 1 Y N N N N N -21.249 -20.471 -5.432  -4.520 0.277  0.772  C11  A1ASO 1  
A1ASO C12  C2  C  0 1 Y N N N N N -20.517 -21.386 -6.206  -3.763 1.351  1.201  C12  A1ASO 2  
A1ASO C13  C3  C  0 1 Y N N N N N -20.291 -21.136 -7.574  -2.445 1.478  0.791  C13  A1ASO 3  
A1ASO C15  C4  C  0 1 Y N N N N N -20.012 -23.030 -9.290  -2.033 3.890  1.176  C15  A1ASO 4  
A1ASO C16  C5  C  0 1 Y N N N N N -18.906 -23.696 -9.813  -1.008 4.591  1.697  C16  A1ASO 5  
A1ASO C18  C6  C  0 1 Y N N N N N -18.120 -22.202 -8.373  -0.434 2.511  1.774  C18  A1ASO 6  
A1ASO C02  C7  C  0 1 N N N N N N -19.769 -18.786 -10.238 0.137  -0.451 -0.845 C02  A1ASO 7  
A1ASO C04  C8  C  0 1 Y N N N N N -20.784 -19.979 -8.190  -1.887 0.521  -0.055 C04  A1ASO 8  
A1ASO C05  C9  C  0 1 Y N N N N N -21.514 -19.076 -7.415  -2.654 -0.554 -0.481 C05  A1ASO 9  
A1ASO C06  C10 C  0 1 Y N N N N N -21.749 -19.313 -6.053  -3.965 -0.676 -0.063 C06  A1ASO 10 
A1ASO C07  C11 C  0 1 N N N N N N -22.552 -18.293 -5.221  -4.796 -1.844 -0.527 C07  A1ASO 11 
A1ASO C20  C12 C  0 1 N N N N N N -18.822 -17.778 -12.415 2.132  -1.511 -1.759 C20  A1ASO 12 
A1ASO C21  C13 C  0 1 Y N N N N N -19.217 -16.311 -12.322 2.937  -2.017 -0.590 C21  A1ASO 13 
A1ASO C22  C14 C  0 1 Y N N N N N -20.568 -15.952 -12.339 4.222  -1.550 -0.383 C22  A1ASO 14 
A1ASO C23  C15 C  0 1 Y N N N N N -20.952 -14.599 -12.263 4.964  -2.012 0.688  C23  A1ASO 15 
A1ASO C24  C16 C  0 1 Y N N N N N -19.990 -13.575 -12.174 4.423  -2.941 1.555  C24  A1ASO 16 
A1ASO C25  C17 C  0 1 Y N N N N N -18.642 -13.961 -12.164 3.134  -3.411 1.350  C25  A1ASO 17 
A1ASO C27  C18 C  0 1 Y N N N N N -18.249 -15.289 -12.238 2.389  -2.942 0.278  C27  A1ASO 18 
A1ASO C28  C19 C  0 1 Y N N N N N -20.154 -19.940 -12.402 1.947  0.949  -1.498 C28  A1ASO 19 
A1ASO C29  C20 C  0 1 Y N N N N N -21.493 -19.975 -12.825 2.693  1.499  -0.463 C29  A1ASO 20 
A1ASO C31  C21 C  0 1 Y N N N N N -22.074 -21.059 -13.523 3.254  2.754  -0.608 C31  A1ASO 21 
A1ASO C32  C22 C  0 1 Y N N N N N -21.285 -22.191 -13.805 3.072  3.462  -1.782 C32  A1ASO 22 
A1ASO C33  C23 C  0 1 Y N N N N N -19.941 -22.210 -13.387 2.329  2.918  -2.814 C33  A1ASO 23 
A1ASO C34  C24 C  0 1 Y N N N N N -19.397 -21.113 -12.694 1.772  1.661  -2.677 C34  A1ASO 24 
A1ASO F08  F1  F  0 1 N N N N N N -23.333 -17.428 -5.961  -4.365 -2.249 -1.795 F08  A1ASO 25 
A1ASO F09  F2  F  0 1 N N N N N N -21.826 -17.423 -4.472  -4.655 -2.904 0.375  F09  A1ASO 26 
A1ASO F10  F3  F  0 1 N N N N N N -23.424 -18.827 -4.343  -6.141 -1.463 -0.592 F10  A1ASO 27 
A1ASO N03  N1  N  0 1 N N N N N N -20.515 -19.811 -9.586  -0.556 0.643  -0.473 N03  A1ASO 28 
A1ASO N14  N2  N  0 1 Y N N N N N -19.509 -22.113 -8.374  -1.675 2.568  1.225  N14  A1ASO 29 
A1ASO N17  N3  N  0 1 Y N N N N N -17.734 -23.180 -9.238  -0.049 3.726  2.056  N17  A1ASO 30 
A1ASO N19  N4  N  0 1 N N N N N N -19.583 -18.809 -11.656 1.378  -0.322 -1.355 N19  A1ASO 31 
A1ASO O01  O1  O  0 1 N N N N N N -19.319 -17.876 -9.516  -0.357 -1.555 -0.720 O01  A1ASO 32 
A1ASO O26  O2  O  0 1 N N N N N N -17.616 -13.003 -12.079 2.599  -4.326 2.201  O26  A1ASO 33 
A1ASO CL30 CL1 CL 0 0 N N N N N N -22.614 -18.629 -12.545 2.921  0.611  1.011  CL30 A1ASO 34 
A1ASO H1   H1  H  0 1 N N N N N N -21.424 -20.653 -4.382  -5.547 0.180  1.092  H1   A1ASO 35 
A1ASO H2   H2  H  0 1 N N N N N N -20.126 -22.284 -5.751  -4.199 2.091  1.856  H2   A1ASO 36 
A1ASO H3   H3  H  0 1 N N N N N N -21.049 -23.193 -9.544  -2.960 4.292  0.795  H3   A1ASO 37 
A1ASO H4   H4  H  0 1 N N N N N N -18.944 -24.487 -10.547 -0.966 5.665  1.806  H4   A1ASO 38 
A1ASO H5   H5  H  0 1 N N N N N N -17.454 -21.592 -7.780  0.136  1.612  1.954  H5   A1ASO 39 
A1ASO H6   H6  H  0 1 N N N N N N -21.905 -18.179 -7.872  -2.225 -1.298 -1.136 H6   A1ASO 40 
A1ASO H7   H7  H  0 1 N N N N N N -18.886 -18.056 -13.477 2.803  -1.255 -2.579 H7   A1ASO 41 
A1ASO H8   H8  H  0 1 N N N N N N -17.776 -17.846 -12.080 1.439  -2.287 -2.085 H8   A1ASO 42 
A1ASO H9   H9  H  0 1 N N N N N N -21.324 -16.719 -12.411 4.647  -0.824 -1.060 H9   A1ASO 43 
A1ASO H10  H10 H  0 1 N N N N N N -22.001 -14.343 -12.273 5.968  -1.645 0.848  H10  A1ASO 44 
A1ASO H11  H11 H  0 1 N N N N N N -20.278 -12.536 -12.116 5.003  -3.302 2.392  H11  A1ASO 45 
A1ASO H12  H12 H  0 1 N N N N N N -17.199 -15.541 -12.231 1.384  -3.303 0.118  H12  A1ASO 46 
A1ASO H13  H13 H  0 1 N N N N N N -23.107 -21.019 -13.835 3.834  3.182  0.196  H13  A1ASO 47 
A1ASO H14  H14 H  0 1 N N N N N N -21.705 -23.033 -14.335 3.511  4.443  -1.893 H14  A1ASO 48 
A1ASO H15  H15 H  0 1 N N N N N N -19.324 -23.071 -13.599 2.189  3.473  -3.729 H15  A1ASO 49 
A1ASO H16  H16 H  0 1 N N N N N N -18.368 -21.161 -12.371 1.192  1.237  -3.484 H16  A1ASO 50 
A1ASO H17  H17 H  0 1 N N N N N N -20.904 -20.509 -10.187 -0.133 1.516  -0.495 H17  A1ASO 51 
A1ASO H18  H18 H  0 1 N N N N N N -17.997 -12.134 -12.034 2.126  -3.937 2.950  H18  A1ASO 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 
A1ASO C32 C31  DOUB Y N 1  
A1ASO C32 C33  SING Y N 2  
A1ASO C31 C29  SING Y N 3  
A1ASO C33 C34  DOUB Y N 4  
A1ASO C29 CL30 SING N N 5  
A1ASO C29 C28  DOUB Y N 6  
A1ASO C34 C28  SING Y N 7  
A1ASO C20 C21  SING N N 8  
A1ASO C20 N19  SING N N 9  
A1ASO C28 N19  SING N N 10 
A1ASO C22 C21  DOUB Y N 11 
A1ASO C22 C23  SING Y N 12 
A1ASO C21 C27  SING Y N 13 
A1ASO C23 C24  DOUB Y N 14 
A1ASO C27 C25  DOUB Y N 15 
A1ASO C24 C25  SING Y N 16 
A1ASO C25 O26  SING N N 17 
A1ASO N19 C02  SING N N 18 
A1ASO C02 N03  SING N N 19 
A1ASO C02 O01  DOUB N N 20 
A1ASO C16 C15  DOUB Y N 21 
A1ASO C16 N17  SING Y N 22 
A1ASO N03 C04  SING N N 23 
A1ASO C15 N14  SING Y N 24 
A1ASO N17 C18  DOUB Y N 25 
A1ASO N14 C18  SING Y N 26 
A1ASO N14 C13  SING N N 27 
A1ASO C04 C13  DOUB Y N 28 
A1ASO C04 C05  SING Y N 29 
A1ASO C13 C12  SING Y N 30 
A1ASO C05 C06  DOUB Y N 31 
A1ASO C12 C11  DOUB Y N 32 
A1ASO C06 C11  SING Y N 33 
A1ASO C06 C07  SING N N 34 
A1ASO F08 C07  SING N N 35 
A1ASO C07 F09  SING N N 36 
A1ASO C07 F10  SING N N 37 
A1ASO C11 H1   SING N N 38 
A1ASO C12 H2   SING N N 39 
A1ASO C15 H3   SING N N 40 
A1ASO C16 H4   SING N N 41 
A1ASO C18 H5   SING N N 42 
A1ASO C05 H6   SING N N 43 
A1ASO C20 H7   SING N N 44 
A1ASO C20 H8   SING N N 45 
A1ASO C22 H9   SING N N 46 
A1ASO C23 H10  SING N N 47 
A1ASO C24 H11  SING N N 48 
A1ASO C27 H12  SING N N 49 
A1ASO C31 H13  SING N N 50 
A1ASO C32 H14  SING N N 51 
A1ASO C33 H15  SING N N 52 
A1ASO C34 H16  SING N N 53 
A1ASO N03 H17  SING N N 54 
A1ASO O26 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 
A1ASO SMILES           ACDLabs              12.01 "Clc1ccccc1N(Cc1cccc(O)c1)C(=O)Nc1cc(ccc1n1ccnc1)C(F)(F)F"                                                                                                      
A1ASO InChI            InChI                1.06  "InChI=1S/C24H18ClF3N4O2/c25-19-6-1-2-7-21(19)32(14-16-4-3-5-18(33)12-16)23(34)30-20-13-17(24(26,27)28)8-9-22(20)31-11-10-29-15-31/h1-13,15,33H,14H2,(H,30,34)" 
A1ASO InChIKey         InChI                1.06  QAEDWVBUJDPWKV-UHFFFAOYSA-N                                                                                                                                     
A1ASO SMILES_CANONICAL CACTVS               3.385 "Oc1cccc(CN(C(=O)Nc2cc(ccc2n3ccnc3)C(F)(F)F)c4ccccc4Cl)c1"                                                                                                      
A1ASO SMILES           CACTVS               3.385 "Oc1cccc(CN(C(=O)Nc2cc(ccc2n3ccnc3)C(F)(F)F)c4ccccc4Cl)c1"                                                                                                      
A1ASO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)N(Cc2cccc(c2)O)C(=O)Nc3cc(ccc3n4ccnc4)C(F)(F)F)Cl"                                                                                                  
A1ASO SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)N(Cc2cccc(c2)O)C(=O)Nc3cc(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 
A1ASO "SYSTEMATIC NAME" ACDLabs              12.01 "N-(2-chlorophenyl)-N-[(3-hydroxyphenyl)methyl]-N'-[(2P)-2-(1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]urea" 
A1ASO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-(2-chlorophenyl)-1-[(3-hydroxyphenyl)methyl]-3-[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 
A1ASO "Create component" 2024-05-20 RCSB 
A1ASO "Initial release"  2025-04-16 RCSB 
# 
