data_A1EBK
# 
_chem_comp.id                                    A1EBK 
_chem_comp.name                                  "1-[(13~{a}~{R})-2,3-dimethoxy-6,8,13,13~{a}-tetrahydro-5~{H}-isoquinolino[3,2-a]isoquinolin-10-yl]-3-[[4-(trifluoromethyloxy)phenyl]methyl]urea" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H28 F3 N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-06 
_chem_comp.pdbx_modified_date                    2025-09-05 
_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                        527.535 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ? 
_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        9JFM 
_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 
A1EBK C1   C1  C 0 1 N N N N N N 7.451  8.677  26.027 10.740  1.542  1.428  C1   A1EBK 1  
A1EBK C3   C2  C 0 1 Y N N N N N 8.607  8.193  23.991 9.019   0.275  0.385  C3   A1EBK 2  
A1EBK C4   C3  C 0 1 Y N N N N N 8.649  7.441  22.804 8.535   -0.872 -0.237 C4   A1EBK 3  
A1EBK C6   C4  C 0 1 N N N N N N 6.319  7.281  22.303 8.789   -3.077 -1.090 C6   A1EBK 4  
A1EBK C7   C5  C 0 1 Y N N N N N 9.719  7.581  21.945 7.213   -0.924 -0.644 C7   A1EBK 5  
A1EBK C8   C6  C 0 1 Y N N N N N 10.755 8.463  22.232 6.375   0.161  -0.436 C8   A1EBK 6  
A1EBK O5   O1  O 0 1 N N N N N N 7.569  6.648  22.550 9.356   -1.936 -0.445 O5   A1EBK 7  
A1EBK C10  C7  C 0 1 N N N N N N 11.202 9.037  19.953 4.145   -0.662 0.210  C10  A1EBK 8  
A1EBK C11  C8  C 0 1 Y N N N N N 12.156 9.697  18.994 2.665   -0.520 -0.021 C11  A1EBK 9  
A1EBK C12  C9  C 0 1 Y N N N N N 12.026 9.512  17.624 1.807   -1.391 0.635  C12  A1EBK 10 
A1EBK C13  C10 C 0 1 Y N N N N N 12.906 10.100 16.740 0.442   -1.294 0.458  C13  A1EBK 11 
A1EBK C14  C11 C 0 1 Y N N N N N 13.936 10.892 17.211 -0.077  -0.318 -0.382 C14  A1EBK 12 
A1EBK C16  C12 C 0 1 N N N N N N 15.995 10.853 15.842 -2.299  -0.506 0.449  C16  A1EBK 13 
A1EBK C18  C13 C 0 1 N N N N N N 17.812 10.908 14.192 -4.542  -0.826 1.345  C18  A1EBK 14 
A1EBK C19  C14 C 0 1 Y N N N N N 17.596 10.202 12.878 -5.965  -0.758 0.855  C19  A1EBK 15 
A1EBK C20  C15 C 0 1 Y N N N N N 16.407 10.352 12.178 -6.570  -1.886 0.333  C20  A1EBK 16 
A1EBK C21  C16 C 0 1 Y N N N N N 16.191 9.689  10.984 -7.876  -1.826 -0.116 C21  A1EBK 17 
A1EBK C22  C17 C 0 1 Y N N N N N 17.172 8.858  10.473 -8.579  -0.633 -0.043 C22  A1EBK 18 
A1EBK C24  C18 C 0 1 N N N N N N 16.993 8.908  8.141  -10.525 0.691  -0.379 C24  A1EBK 19 
A1EBK C28  C19 C 0 1 Y N N N N N 18.364 8.695  11.158 -7.969  0.498  0.481  C28  A1EBK 20 
A1EBK C29  C20 C 0 1 Y N N N N N 18.568 9.365  12.351 -6.666  0.431  0.935  C29  A1EBK 21 
A1EBK C31  C21 C 0 1 Y N N N N N 14.079 11.090 18.582 0.782   0.550  -1.039 C31  A1EBK 22 
A1EBK C32  C22 C 0 1 Y N N N N N 13.193 10.497 19.481 2.152   0.447  -0.861 C32  A1EBK 23 
A1EBK C33  C23 C 0 1 N N N N N N 13.338 10.707 20.961 3.046   1.403  -1.604 C33  A1EBK 24 
A1EBK C35  C24 C 0 1 N N N N N N 13.081 9.512  23.221 4.513   2.162  0.197  C35  A1EBK 25 
A1EBK C36  C25 C 0 1 N N N N N N 11.830 10.158 23.739 5.988   2.514  0.402  C36  A1EBK 26 
A1EBK C37  C26 C 0 1 Y N N N N N 10.713 9.210  23.410 6.853   1.300  0.174  C37  A1EBK 27 
A1EBK C38  C27 C 0 1 Y N N N N N 9.637  9.070  24.280 8.177   1.354  0.588  C38  A1EBK 28 
A1EBK C9   C28 C 0 1 N N R N N N 11.889 8.569  21.233 4.936   0.053  -0.890 C9   A1EBK 29 
A1EBK F25  F1  F 0 1 N N N N N N 15.947 9.694  8.015  -9.826  1.649  -1.121 F25  A1EBK 30 
A1EBK F26  F2  F 0 1 N N N N N N 17.033 8.148  7.070  -10.570 1.082  0.963  F26  A1EBK 31 
A1EBK F27  F3  F 0 1 N N N N N N 18.056 9.673  8.100  -11.828 0.576  -0.876 F27  A1EBK 32 
A1EBK N15  N1  N 0 1 N N N N N N 14.798 11.385 16.216 -1.460  -0.211 -0.564 N15  A1EBK 33 
A1EBK N17  N2  N 0 1 N N N N N N 16.572 11.416 14.764 -3.631  -0.507 0.243  N17  A1EBK 34 
A1EBK N34  N3  N 0 1 N N N N N N 13.010 9.463  21.723 4.394   1.408  -1.055 N34  A1EBK 35 
A1EBK O2   O2  O 0 1 N N N N N N 7.535  7.954  24.802 10.314  0.333  0.797  O2   A1EBK 36 
A1EBK O23  O3  O 0 1 N N N N N N 16.956 8.188  9.258  -9.862  -0.571 -0.485 O23  A1EBK 37 
A1EBK O30  O4  O 0 1 N N N N N N 16.529 9.968  16.467 -1.853  -0.770 1.549  O30  A1EBK 38 
A1EBK H1C  H1  H 0 1 N N N N N N 6.540  8.379  26.567 10.615  2.376  0.737  H1C  A1EBK 39 
A1EBK H1B  H2  H 0 1 N N N N N N 8.333  8.455  26.645 10.141  1.717  2.321  H1B  A1EBK 40 
A1EBK H1A  H3  H 0 1 N N N N N N 7.415  9.756  25.814 11.790  1.455  1.706  H1A  A1EBK 41 
A1EBK H6B  H4  H 0 1 N N N N N N 5.551  6.516  22.116 9.549   -3.851 -1.194 H6B  A1EBK 42 
A1EBK H6A  H5  H 0 1 N N N N N N 6.033  7.882  23.179 7.962   -3.459 -0.491 H6A  A1EBK 43 
A1EBK H6C  H6  H 0 1 N N N N N N 6.407  7.935  21.423 8.422   -2.793 -2.076 H6C  A1EBK 44 
A1EBK H7   H7  H 0 1 N N N N N N 9.753  6.997  21.037 6.832   -1.812 -1.125 H7   A1EBK 45 
A1EBK H10B H8  H 0 0 N N N N N N 10.750 8.166  19.457 4.401   -0.228 1.177  H10B A1EBK 46 
A1EBK H10A H9  H 0 0 N N N N N N 10.414 9.757  20.219 4.408   -1.720 0.211  H10A A1EBK 47 
A1EBK H12  H10 H 0 1 N N N N N N 11.223 8.898  17.245 2.210   -2.150 1.288  H12  A1EBK 48 
A1EBK H13  H11 H 0 1 N N N N N N 12.790 9.941  15.678 -0.220  -1.976 0.971  H13  A1EBK 49 
A1EBK H18B H12 H 0 0 N N N N N N 18.498 11.753 14.030 -4.401  -0.109 2.153  H18B A1EBK 50 
A1EBK H18A H13 H 0 0 N N N N N N 18.264 10.200 14.902 -4.331  -1.832 1.711  H18A A1EBK 51 
A1EBK H20  H14 H 0 1 N N N N N N 15.637 10.998 12.573 -6.023  -2.815 0.276  H20  A1EBK 52 
A1EBK H21  H15 H 0 1 N N N N N N 15.260 9.819  10.452 -8.348  -2.708 -0.524 H21  A1EBK 53 
A1EBK H28  H16 H 0 1 N N N N N N 19.132 8.047  10.762 -8.515  1.428  0.539  H28  A1EBK 54 
A1EBK H29  H17 H 0 1 N N N N N N 19.500 9.234  12.881 -6.191  1.311  1.343  H29  A1EBK 55 
A1EBK H31  H18 H 0 1 N N N N N N 14.883 11.708 18.952 0.380   1.311  -1.692 H31  A1EBK 56 
A1EBK H33B H19 H 0 0 N N N N N N 14.376 10.999 21.181 3.089   1.108  -2.653 H33B A1EBK 57 
A1EBK H33A H20 H 0 0 N N N N N N 12.656 11.510 21.277 2.629   2.408  -1.534 H33A A1EBK 58 
A1EBK H35B H21 H 0 0 N N N N N N 13.164 8.491  23.622 4.161   1.551  1.029  H35B A1EBK 59 
A1EBK H35A H22 H 0 0 N N N N N N 13.957 10.100 23.531 3.922   3.075  0.135  H35A A1EBK 60 
A1EBK H36A H23 H 0 0 N N N N N N 11.898 10.307 24.827 6.273   3.297  -0.300 H36A A1EBK 61 
A1EBK H36B H24 H 0 0 N N N N N N 11.667 11.128 23.246 6.135   2.872  1.421  H36B A1EBK 62 
A1EBK H38  H25 H 0 1 N N N N N N 9.605  9.651  25.190 8.552   2.243  1.073  H38  A1EBK 63 
A1EBK H9   H26 H 0 1 N N N N N N 12.296 7.562  21.059 4.876   -0.507 -1.822 H9   A1EBK 64 
A1EBK H15  H27 H 0 1 N N N N N N 14.503 12.210 15.734 -1.816  0.075  -1.420 H15  A1EBK 65 
A1EBK H17  H28 H 0 1 N N N N N N 16.135 12.210 14.341 -3.986  -0.295 -0.634 H17  A1EBK 66 
# 
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 
A1EBK C1  O2   SING N N 1  
A1EBK O2  C3   SING N N 2  
A1EBK C3  C4   DOUB Y N 3  
A1EBK C4  O5   SING N N 4  
A1EBK O5  C6   SING N N 5  
A1EBK C4  C7   SING Y N 6  
A1EBK C7  C8   DOUB Y N 7  
A1EBK C8  C9   SING N N 8  
A1EBK C9  C10  SING N N 9  
A1EBK C10 C11  SING N N 10 
A1EBK C11 C12  DOUB Y N 11 
A1EBK C12 C13  SING Y N 12 
A1EBK C13 C14  DOUB Y N 13 
A1EBK C14 N15  SING N N 14 
A1EBK N15 C16  SING N N 15 
A1EBK C16 N17  SING N N 16 
A1EBK N17 C18  SING N N 17 
A1EBK C18 C19  SING N N 18 
A1EBK C19 C20  DOUB Y N 19 
A1EBK C20 C21  SING Y N 20 
A1EBK C21 C22  DOUB Y N 21 
A1EBK C22 O23  SING N N 22 
A1EBK O23 C24  SING N N 23 
A1EBK C24 F25  SING N N 24 
A1EBK C24 F26  SING N N 25 
A1EBK C24 F27  SING N N 26 
A1EBK C22 C28  SING Y N 27 
A1EBK C28 C29  DOUB Y N 28 
A1EBK C16 O30  DOUB N N 29 
A1EBK C14 C31  SING Y N 30 
A1EBK C11 C32  SING Y N 31 
A1EBK C32 C33  SING N N 32 
A1EBK C9  N34  SING N N 33 
A1EBK N34 C35  SING N N 34 
A1EBK C35 C36  SING N N 35 
A1EBK C8  C37  SING Y N 36 
A1EBK C37 C38  DOUB Y N 37 
A1EBK C38 C3   SING Y N 38 
A1EBK C29 C19  SING Y N 39 
A1EBK C32 C31  DOUB Y N 40 
A1EBK N34 C33  SING N N 41 
A1EBK C37 C36  SING N N 42 
A1EBK C1  H1C  SING N N 43 
A1EBK C1  H1B  SING N N 44 
A1EBK C1  H1A  SING N N 45 
A1EBK C6  H6B  SING N N 46 
A1EBK C6  H6A  SING N N 47 
A1EBK C6  H6C  SING N N 48 
A1EBK C7  H7   SING N N 49 
A1EBK C10 H10B SING N N 50 
A1EBK C10 H10A SING N N 51 
A1EBK C12 H12  SING N N 52 
A1EBK C13 H13  SING N N 53 
A1EBK C18 H18B SING N N 54 
A1EBK C18 H18A SING N N 55 
A1EBK C20 H20  SING N N 56 
A1EBK C21 H21  SING N N 57 
A1EBK C28 H28  SING N N 58 
A1EBK C29 H29  SING N N 59 
A1EBK C31 H31  SING N N 60 
A1EBK C33 H33B SING N N 61 
A1EBK C33 H33A SING N N 62 
A1EBK C35 H35B SING N N 63 
A1EBK C35 H35A SING N N 64 
A1EBK C36 H36A SING N N 65 
A1EBK C36 H36B SING N N 66 
A1EBK C38 H38  SING N N 67 
A1EBK C9  H9   SING N N 68 
A1EBK N15 H15  SING N N 69 
A1EBK N17 H17  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 
A1EBK InChI            InChI                1.06  "InChI=1S/C28H28F3N3O4/c1-36-25-13-19-9-10-34-16-20-11-21(6-5-18(20)12-24(34)23(19)14-26(25)37-2)33-27(35)32-15-17-3-7-22(8-4-17)38-28(29,30)31/h3-8,11,13-14,24H,9-10,12,15-16H2,1-2H3,(H2,32,33,35)/t24-/m1/s1" 
A1EBK InChIKey         InChI                1.06  QLVMEJODLSQJTN-XMMPIXPASA-N                                                                                                                                                                                       
A1EBK SMILES_CANONICAL CACTVS               3.385 "COc1cc2CCN3Cc4cc(NC(=O)NCc5ccc(OC(F)(F)F)cc5)ccc4C[C@@H]3c2cc1OC"                                                                                                                                                
A1EBK SMILES           CACTVS               3.385 "COc1cc2CCN3Cc4cc(NC(=O)NCc5ccc(OC(F)(F)F)cc5)ccc4C[CH]3c2cc1OC"                                                                                                                                                  
A1EBK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc2c(cc1OC)[C@H]3Cc4ccc(cc4CN3CC2)NC(=O)NCc5ccc(cc5)OC(F)(F)F"                                                                                                                                               
A1EBK SMILES           "OpenEye OEToolkits" 2.0.7 "COc1cc2c(cc1OC)C3Cc4ccc(cc4CN3CC2)NC(=O)NCc5ccc(cc5)OC(F)(F)F"                                                                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1EBK 
_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-[(13~{a}~{R})-2,3-dimethoxy-6,8,13,13~{a}-tetrahydro-5~{H}-isoquinolino[3,2-a]isoquinolin-10-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 
A1EBK "Create component" 2024-09-06 PDBC 
A1EBK "Initial release"  2025-09-10 RCSB 
# 
