data_A1EGG
# 
_chem_comp.id                                    A1EGG 
_chem_comp.name                                  "1-[1-[2-(3,5-dimethoxyphenyl)ethanoyl]piperidin-4-yl]-3-[[4-(trifluoromethyloxy)phenyl]methyl]urea" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H28 F3 N3 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-26 
_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                        495.491 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EGG 
_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        9KPI 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1EGG C10  C1  C 0 1 N N N N N N -12.951 -12.324 18.854 2.444   1.631  0.992  C10  A1EGG 1  
A1EGG C17  C2  C 0 1 N N N N N N -17.742 -11.032 14.237 -4.359  1.875  0.716  C17  A1EGG 2  
A1EGG C20  C3  C 0 1 Y N N N N N -18.175 -9.112  10.991 -7.589  1.047  -1.053 C20  A1EGG 3  
A1EGG C28  C4  C 0 1 Y N N N N N -16.215 -10.572 12.279 -6.038  0.044  1.010  C28  A1EGG 4  
A1EGG C3   C5  C 0 1 Y N N N N N -9.273  -9.801  23.475 7.621   -2.188 -0.034 C3   A1EGG 5  
A1EGG C5   C6  C 0 1 Y N N N N N -9.522  -9.541  21.096 6.317   -0.290 0.638  C5   A1EGG 6  
A1EGG C6   C7  C 0 1 N N N N N N -10.126 -9.972  19.779 4.979   0.329  0.951  C6   A1EGG 7  
A1EGG C7   C8  C 0 1 N N N N N N -11.061 -11.165 19.833 4.394   0.922  -0.306 C7   A1EGG 8  
A1EGG C12  C9  C 0 1 N N N N N N -14.847 -10.832 18.153 0.381   1.791  -0.407 C12  A1EGG 9  
A1EGG C14  C10 C 0 1 N N N N N N -16.183 -10.795 16.107 -1.999  1.791  0.116  C14  A1EGG 10 
A1EGG N16  N1  N 0 1 N N N N N N -16.572 -11.461 14.998 -3.249  1.319  -0.062 N16  A1EGG 11 
A1EGG C19  C11 C 0 1 Y N N N N N -18.420 -9.671  12.234 -6.415  1.682  -0.698 C19  A1EGG 12 
A1EGG C27  C12 C 0 1 Y N N N N N -15.957 -10.019 11.035 -7.209  -0.598 0.655  C27  A1EGG 13 
A1EGG C29  C13 C 0 1 N N N N N N -13.875 -9.650  18.153 1.202   1.549  -1.676 C29  A1EGG 14 
A1EGG C32  C14 C 0 1 Y N N N N N -7.875  -8.264  22.296 8.701   -0.100 0.450  C32  A1EGG 15 
A1EGG C1   C15 C 0 1 N N N N N N -10.840 -10.969 24.880 8.992   -4.014 -0.697 C1   A1EGG 16 
A1EGG C11  C16 C 0 1 N N N N N N -14.399 -11.943 19.098 1.036   1.069  0.772  C11  A1EGG 17 
A1EGG C18  C17 C 0 1 Y N N N N N -17.447 -10.408 12.895 -5.640  1.181  0.332  C18  A1EGG 18 
A1EGG C21  C18 C 0 1 Y N N N N N -16.940 -9.285  10.391 -7.991  -0.094 -0.374 C21  A1EGG 19 
A1EGG C23  C19 C 0 1 N N N N N N -16.939 -9.279  8.038  -9.500  -1.888 0.025  C23  A1EGG 20 
A1EGG C30  C20 C 0 1 N N N N N N -12.435 -10.106 17.983 2.611   2.117  -1.483 C30  A1EGG 21 
A1EGG C31  C21 C 0 1 Y N N N N N -8.502  -8.597  21.107 7.468   0.468  0.737  C31  A1EGG 22 
A1EGG C34  C22 C 0 1 N N N N N N -6.750  -6.474  21.149 11.066  -0.003 0.234  C34  A1EGG 23 
A1EGG C35  C23 C 0 1 Y N N N N N -8.253  -8.860  23.491 8.777   -1.429 0.064  C35  A1EGG 24 
A1EGG C4   C24 C 0 1 Y N N N N N -9.910  -10.143 22.290 6.390   -1.615 0.255  C4   A1EGG 25 
A1EGG F24  F1  F 0 1 N N N N N N -18.219 -9.618  7.924  -9.637  -1.559 1.378  F24  A1EGG 26 
A1EGG F25  F2  F 0 1 N N N N N N -16.635 -8.525  6.992  -8.497  -2.852 -0.122 F25  A1EGG 27 
A1EGG F26  F3  F 0 1 N N N N N N -16.225 -10.393 7.946  -10.711 -2.398 -0.456 F26  A1EGG 28 
A1EGG N13  N2  N 0 1 N N N N N N -15.154 -11.322 16.810 -0.978  1.279  -0.600 N13  A1EGG 29 
A1EGG N9   N3  N 0 1 N N N N N N -12.082 -11.156 18.950 3.194   1.534  -0.267 N9   A1EGG 30 
A1EGG O15  O1  O 0 1 N N N N N N -16.726 -9.751  16.444 -1.792  2.678  0.921  O15  A1EGG 31 
A1EGG O2   O2  O 0 1 N N N N N N -9.588  -10.293 24.715 7.692   -3.490 -0.416 O2   A1EGG 32 
A1EGG O22  O3  O 0 1 N N N N N N -16.682 -8.626  9.171  -9.149  -0.718 -0.717 O22  A1EGG 33 
A1EGG O33  O4  O 0 1 N N N N N N -6.895  -7.307  22.307 9.832   0.646  0.546  O33  A1EGG 34 
A1EGG O8   O5  O 0 1 N N N N N N -10.885 -12.093 20.612 5.004   0.849  -1.352 O8   A1EGG 35 
A1EGG H10B H1  H 0 0 N N N N N N -12.858 -12.760 17.849 2.376   2.675  1.298  H10B A1EGG 36 
A1EGG H10A H2  H 0 0 N N N N N N -12.642 -13.065 19.606 2.950   1.056  1.767  H10A A1EGG 37 
A1EGG H17A H3  H 0 0 N N N N N N -18.380 -11.913 14.069 -4.169  1.725  1.779  H17A A1EGG 38 
A1EGG H17B H4  H 0 0 N N N N N N -18.289 -10.294 14.842 -4.448  2.942  0.510  H17B A1EGG 39 
A1EGG H20  H5  H 0 1 N N N N N N -18.945 -8.543  10.491 -8.196  1.441  -1.854 H20  A1EGG 40 
A1EGG H28  H6  H 0 1 N N N N N N -15.444 -11.140 12.778 -5.432  -0.346 1.814  H28  A1EGG 41 
A1EGG H6B  H7  H 0 1 N N N N N N -10.691 -9.120  19.374 4.306   -0.435 1.339  H6B  A1EGG 42 
A1EGG H6A  H8  H 0 1 N N N N N N -9.300  -10.222 19.097 5.107   1.113  1.697  H6A  A1EGG 43 
A1EGG H12  H9  H 0 1 N N N N N N -15.789 -10.445 18.569 0.340   2.861  -0.200 H12  A1EGG 44 
A1EGG H16  H10 H 0 1 N N N N N N -16.051 -12.259 14.694 -3.414  0.611  -0.704 H16  A1EGG 45 
A1EGG H19  H11 H 0 1 N N N N N N -19.385 -9.531  12.697 -6.101  2.570  -1.226 H19  A1EGG 46 
A1EGG H27  H12 H 0 1 N N N N N N -14.993 -10.160 10.569 -7.520  -1.487 1.185  H27  A1EGG 47 
A1EGG H29B H13 H 0 0 N N N N N N -14.135 -8.975  17.325 1.264   0.478  -1.870 H29B A1EGG 48 
A1EGG H29A H14 H 0 0 N N N N N N -13.968 -9.112  19.108 0.722   2.044  -2.520 H29A A1EGG 49 
A1EGG H1B  H15 H 0 1 N N N N N N -10.943 -11.301 25.924 8.906   -5.060 -0.991 H1B  A1EGG 50 
A1EGG H1C  H16 H 0 1 N N N N N N -11.663 -10.283 24.631 9.445   -3.444 -1.509 H1C  A1EGG 51 
A1EGG H1A  H17 H 0 1 N N N N N N -10.876 -11.842 24.212 9.615   -3.936 0.193  H1A  A1EGG 52 
A1EGG H11B H18 H 0 0 N N N N N N -15.034 -12.827 18.938 1.100   0.002  0.555  H11B A1EGG 53 
A1EGG H11A H19 H 0 0 N N N N N N -14.508 -11.596 20.136 0.438   1.222  1.670  H11A A1EGG 54 
A1EGG H30A H20 H 0 0 N N N N N N -12.303 -10.500 16.964 3.229   1.860  -2.344 H30A A1EGG 55 
A1EGG H30B H21 H 0 0 N N N N N N -11.768 -9.244  18.132 2.558   3.201  -1.380 H30B A1EGG 56 
A1EGG H31  H22 H 0 1 N N N N N N -8.198  -8.122  20.186 7.407   1.504  1.037  H31  A1EGG 57 
A1EGG H34B H23 H 0 0 N N N N N N -5.928  -5.761  21.310 11.888  0.703  0.350  H34B A1EGG 58 
A1EGG H34A H24 H 0 0 N N N N N N -6.526  -7.100  20.273 11.214  -0.847 0.909  H34A A1EGG 59 
A1EGG H34C H25 H 0 0 N N N N N N -7.685  -5.921  20.976 11.038  -0.362 -0.795 H34C A1EGG 60 
A1EGG H35  H26 H 0 1 N N N N N N -7.762  -8.596  24.416 9.736   -1.873 -0.160 H35  A1EGG 61 
A1EGG H4   H27 H 0 1 N N N N N N -10.705 -10.874 22.294 5.489   -2.206 0.179  H4   A1EGG 62 
A1EGG H13  H28 H 0 1 N N N N N N -14.600 -12.051 16.409 -1.143  0.571  -1.242 H13  A1EGG 63 
# 
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 
A1EGG C1  O2   SING N N 1  
A1EGG O2  C3   SING N N 2  
A1EGG C3  C4   DOUB Y N 3  
A1EGG C4  C5   SING Y N 4  
A1EGG C5  C6   SING N N 5  
A1EGG C6  C7   SING N N 6  
A1EGG C7  O8   DOUB N N 7  
A1EGG C7  N9   SING N N 8  
A1EGG N9  C10  SING N N 9  
A1EGG C10 C11  SING N N 10 
A1EGG C11 C12  SING N N 11 
A1EGG C12 N13  SING N N 12 
A1EGG N13 C14  SING N N 13 
A1EGG C14 O15  DOUB N N 14 
A1EGG C14 N16  SING N N 15 
A1EGG N16 C17  SING N N 16 
A1EGG C17 C18  SING N N 17 
A1EGG C18 C19  DOUB Y N 18 
A1EGG C19 C20  SING Y N 19 
A1EGG C20 C21  DOUB Y N 20 
A1EGG C21 O22  SING N N 21 
A1EGG O22 C23  SING N N 22 
A1EGG C23 F24  SING N N 23 
A1EGG C23 F25  SING N N 24 
A1EGG C23 F26  SING N N 25 
A1EGG C21 C27  SING Y N 26 
A1EGG C27 C28  DOUB Y N 27 
A1EGG C12 C29  SING N N 28 
A1EGG C29 C30  SING N N 29 
A1EGG C5  C31  DOUB Y N 30 
A1EGG C31 C32  SING Y N 31 
A1EGG C32 O33  SING N N 32 
A1EGG O33 C34  SING N N 33 
A1EGG C32 C35  DOUB Y N 34 
A1EGG C35 C3   SING Y N 35 
A1EGG C30 N9   SING N N 36 
A1EGG C28 C18  SING Y N 37 
A1EGG C10 H10B SING N N 38 
A1EGG C10 H10A SING N N 39 
A1EGG C17 H17A SING N N 40 
A1EGG C17 H17B SING N N 41 
A1EGG C20 H20  SING N N 42 
A1EGG C28 H28  SING N N 43 
A1EGG C6  H6B  SING N N 44 
A1EGG C6  H6A  SING N N 45 
A1EGG C12 H12  SING N N 46 
A1EGG N16 H16  SING N N 47 
A1EGG C19 H19  SING N N 48 
A1EGG C27 H27  SING N N 49 
A1EGG C29 H29B SING N N 50 
A1EGG C29 H29A SING N N 51 
A1EGG C1  H1B  SING N N 52 
A1EGG C1  H1C  SING N N 53 
A1EGG C1  H1A  SING N N 54 
A1EGG C11 H11B SING N N 55 
A1EGG C11 H11A SING N N 56 
A1EGG C30 H30A SING N N 57 
A1EGG C30 H30B SING N N 58 
A1EGG C31 H31  SING N N 59 
A1EGG C34 H34B SING N N 60 
A1EGG C34 H34A SING N N 61 
A1EGG C34 H34C SING N N 62 
A1EGG C35 H35  SING N N 63 
A1EGG C4  H4   SING N N 64 
A1EGG N13 H13  SING N N 65 
# 
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 
A1EGG InChI            InChI                1.06  "InChI=1S/C24H28F3N3O5/c1-33-20-11-17(12-21(14-20)34-2)13-22(31)30-9-7-18(8-10-30)29-23(32)28-15-16-3-5-19(6-4-16)35-24(25,26)27/h3-6,11-12,14,18H,7-10,13,15H2,1-2H3,(H2,28,29,32)" 
A1EGG InChIKey         InChI                1.06  DDXPKIOYYDTQLO-UHFFFAOYSA-N                                                                                                                                                          
A1EGG SMILES_CANONICAL CACTVS               3.385 "COc1cc(CC(=O)N2CCC(CC2)NC(=O)NCc3ccc(OC(F)(F)F)cc3)cc(OC)c1"                                                                                                                        
A1EGG SMILES           CACTVS               3.385 "COc1cc(CC(=O)N2CCC(CC2)NC(=O)NCc3ccc(OC(F)(F)F)cc3)cc(OC)c1"                                                                                                                        
A1EGG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc(cc(c1)OC)CC(=O)N2CCC(CC2)NC(=O)NCc3ccc(cc3)OC(F)(F)F"                                                                                                                        
A1EGG SMILES           "OpenEye OEToolkits" 2.0.7 "COc1cc(cc(c1)OC)CC(=O)N2CCC(CC2)NC(=O)NCc3ccc(cc3)OC(F)(F)F"                                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1EGG 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "1-[1-[2-(3,5-dimethoxyphenyl)ethanoyl]piperidin-4-yl]-3-[[4-(trifluoromethyloxy)phenyl]methyl]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 
A1EGG "Create component" 2024-11-26 PDBC 
A1EGG "Initial release"  2025-04-16 RCSB 
# 
