data_A1EE1
# 
_chem_comp.id                                    A1EE1 
_chem_comp.name                                  "(4~{R})-5-(4-hydroxyphenyl)-3-(4-methylphenyl)-4-phenyl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H19 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-04 
_chem_comp.pdbx_modified_date                    2025-10-31 
_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                        381.427 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EE1 
_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        9K7E 
_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 
A1EE1 C10  C1  C 0 1 Y N N N N N 18.475 -66.670 -42.755 -0.752 -1.293 0.009  C10  A1EE1 1  
A1EE1 C13  C2  C 0 1 Y N N N N N 15.949 -67.926 -41.958 -0.476 2.069  -0.089 C13  A1EE1 2  
A1EE1 C15  C3  C 0 1 Y N N N N N 13.661 -67.449 -42.516 -0.050 3.258  1.946  C15  A1EE1 3  
A1EE1 C17  C4  C 0 1 Y N N N N N 15.238 -65.634 -42.158 0.698  0.997  1.702  C17  A1EE1 4  
A1EE1 C20  C5  C 0 1 Y N N N N N 16.307 -66.237 -38.732 4.005  -1.057 -0.144 C20  A1EE1 5  
A1EE1 C21  C6  C 0 1 Y N N N N N 15.990 -66.019 -37.386 5.236  -0.483 -0.390 C21  A1EE1 6  
A1EE1 C22  C7  C 0 1 Y N N N N N 16.923 -66.304 -36.392 5.312  0.805  -0.900 C22  A1EE1 7  
A1EE1 C24  C8  C 0 1 Y N N N N N 18.167 -66.821 -36.738 4.151  1.517  -1.165 C24  A1EE1 8  
A1EE1 C26  C9  C 0 1 N N N N N N 18.961 -68.023 -40.864 1.391  -2.162 0.331  C26  A1EE1 9  
A1EE1 C28  C10 C 0 1 Y N N N N N 18.229 -65.330 -46.225 -4.306 -1.211 -0.890 C28  A1EE1 10 
A1EE1 C01  C11 C 0 1 N N N N N N 16.416 -62.089 -47.150 -6.496 1.848  -1.182 C01  A1EE1 11 
A1EE1 C02  C12 C 0 1 Y N N N N N 16.975 -63.235 -46.303 -5.338 0.949  -0.833 C02  A1EE1 12 
A1EE1 C03  C13 C 0 1 Y N N N N N 16.787 -63.288 -44.914 -4.255 1.459  -0.140 C03  A1EE1 13 
A1EE1 C04  C14 C 0 1 Y N N N N N 17.335 -64.367 -44.196 -3.194 0.640  0.187  C04  A1EE1 14 
A1EE1 C05  C15 C 0 1 Y N N N N N 18.063 -65.402 -44.844 -3.211 -0.703 -0.192 C05  A1EE1 15 
A1EE1 C06  C16 C 0 1 Y N N N N N 18.649 -66.463 -44.123 -2.071 -1.584 0.146  C06  A1EE1 16 
A1EE1 C09  C17 C 0 1 Y N N N N N 19.210 -67.787 -42.379 -0.052 -2.436 0.458  C09  A1EE1 17 
A1EE1 C11  C18 C 0 1 N N R N N N 17.692 -66.197 -41.557 0.293  -0.292 -0.405 C11  A1EE1 18 
A1EE1 C12  C19 C 0 1 Y N N N N N 16.244 -66.557 -41.898 0.168  0.959  0.426  C12  A1EE1 19 
A1EE1 C14  C20 C 0 1 Y N N N N N 14.669 -68.380 -42.264 -0.585 3.218  0.671  C14  A1EE1 20 
A1EE1 C16  C21 C 0 1 Y N N N N N 13.943 -66.077 -42.462 0.594  2.148  2.460  C16  A1EE1 21 
A1EE1 C19  C22 C 0 1 Y N N N N N 17.550 -66.793 -39.073 2.842  -0.347 -0.414 C19  A1EE1 22 
A1EE1 C25  C23 C 0 1 Y N N N N N 18.487 -67.046 -38.065 2.919  0.943  -0.919 C25  A1EE1 23 
A1EE1 C29  C24 C 0 1 Y N N N N N 17.695 -64.251 -46.948 -5.363 -0.382 -1.207 C29  A1EE1 24 
A1EE1 N07  N1  N 0 1 Y N N N N N 19.530 -67.399 -44.541 -2.142 -2.849 0.657  N07  A1EE1 25 
A1EE1 N08  N2  N 0 1 Y N N N N N 19.864 -68.221 -43.483 -0.958 -3.321 0.825  N08  A1EE1 26 
A1EE1 N18  N3  N 0 1 N N N N N N 18.024 -67.012 -40.431 1.593  -0.929 -0.165 N18  A1EE1 27 
A1EE1 O23  O1  O 0 1 N N N N N N 16.641 -66.088 -35.027 6.525  1.370  -1.142 O23  A1EE1 28 
A1EE1 O27  O2  O 0 1 N N N N N N 19.417 -68.866 -40.163 2.273  -2.941 0.633  O27  A1EE1 29 
A1EE1 H131 H1  H 0 0 N N N N N N 16.732 -68.644 -41.763 -0.889 2.039  -1.086 H131 A1EE1 30 
A1EE1 H151 H2  H 0 0 N N N N N N 12.663 -67.786 -42.753 -0.132 4.157  2.537  H151 A1EE1 31 
A1EE1 H171 H3  H 0 0 N N N N N N 15.454 -64.576 -42.126 1.201  0.129  2.104  H171 A1EE1 32 
A1EE1 H201 H4  H 0 0 N N N N N N 15.598 -65.979 -39.505 3.946  -2.059 0.253  H201 A1EE1 33 
A1EE1 H211 H5  H 0 0 N N N N N N 15.019 -65.629 -37.118 6.141  -1.036 -0.184 H211 A1EE1 34 
A1EE1 H241 H6  H 0 0 N N N N N N 18.887 -67.048 -35.966 4.210  2.519  -1.562 H241 A1EE1 35 
A1EE1 H281 H7  H 0 0 N N N N N N 18.771 -66.108 -46.742 -4.325 -2.249 -1.187 H281 A1EE1 36 
A1EE1 H012 H8  H 0 0 N N N N N N 15.403 -62.346 -47.493 -6.320 2.307  -2.155 H012 A1EE1 37 
A1EE1 H011 H9  H 0 0 N N N N N N 16.376 -61.172 -46.544 -7.414 1.261  -1.217 H011 A1EE1 38 
A1EE1 H013 H10 H 0 0 N N N N N N 17.068 -61.925 -48.021 -6.592 2.627  -0.425 H013 A1EE1 39 
A1EE1 H031 H11 H 0 0 N N N N N N 16.232 -62.514 -44.405 -4.241 2.499  0.150  H031 A1EE1 40 
A1EE1 H041 H12 H 0 0 N N N N N N 17.199 -64.410 -43.125 -2.348 1.039  0.727  H041 A1EE1 41 
A1EE1 H111 H13 H 0 0 N N N N N N 17.817 -65.119 -41.374 0.183  -0.053 -1.463 H111 A1EE1 42 
A1EE1 H141 H14 H 0 0 N N N N N N 14.459 -69.439 -42.306 -1.089 4.085  0.270  H141 A1EE1 43 
A1EE1 H161 H15 H 0 0 N N N N N N 13.160 -65.359 -42.655 1.012  2.179  3.455  H161 A1EE1 44 
A1EE1 H251 H16 H 0 0 N N N N N N 19.467 -67.419 -38.325 2.015  1.496  -1.129 H251 A1EE1 45 
A1EE1 H291 H17 H 0 0 N N N N N N 17.841 -64.203 -48.017 -6.212 -0.775 -1.747 H291 A1EE1 46 
A1EE1 H071 H18 H 0 0 N N N N N N 19.885 -67.483 -45.472 -2.964 -3.322 0.860  H071 A1EE1 47 
A1EE1 H231 H19 H 0 0 N N N N N N 17.393 -66.340 -34.504 6.864  1.209  -2.033 H231 A1EE1 48 
# 
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 
A1EE1 C01 C02  SING N N 1  
A1EE1 C29 C02  DOUB Y N 2  
A1EE1 C29 C28  SING Y N 3  
A1EE1 C02 C03  SING Y N 4  
A1EE1 C28 C05  DOUB Y N 5  
A1EE1 C03 C04  DOUB Y N 6  
A1EE1 C05 C04  SING Y N 7  
A1EE1 C05 C06  SING N N 8  
A1EE1 N07 C06  SING Y N 9  
A1EE1 N07 N08  SING Y N 10 
A1EE1 C06 C10  DOUB Y N 11 
A1EE1 N08 C09  DOUB Y N 12 
A1EE1 C10 C09  SING Y N 13 
A1EE1 C10 C11  SING N N 14 
A1EE1 C15 C16  DOUB Y N 15 
A1EE1 C15 C14  SING Y N 16 
A1EE1 C16 C17  SING Y N 17 
A1EE1 C09 C26  SING N N 18 
A1EE1 C14 C13  DOUB Y N 19 
A1EE1 C17 C12  DOUB Y N 20 
A1EE1 C13 C12  SING Y N 21 
A1EE1 C12 C11  SING N N 22 
A1EE1 C11 N18  SING N N 23 
A1EE1 C26 N18  SING N N 24 
A1EE1 C26 O27  DOUB N N 25 
A1EE1 N18 C19  SING N N 26 
A1EE1 C19 C20  DOUB Y N 27 
A1EE1 C19 C25  SING Y N 28 
A1EE1 C20 C21  SING Y N 29 
A1EE1 C25 C24  DOUB Y N 30 
A1EE1 C21 C22  DOUB Y N 31 
A1EE1 C24 C22  SING Y N 32 
A1EE1 C22 O23  SING N N 33 
A1EE1 C13 H131 SING N N 34 
A1EE1 C15 H151 SING N N 35 
A1EE1 C17 H171 SING N N 36 
A1EE1 C20 H201 SING N N 37 
A1EE1 C21 H211 SING N N 38 
A1EE1 C24 H241 SING N N 39 
A1EE1 C28 H281 SING N N 40 
A1EE1 C01 H012 SING N N 41 
A1EE1 C01 H011 SING N N 42 
A1EE1 C01 H013 SING N N 43 
A1EE1 C03 H031 SING N N 44 
A1EE1 C04 H041 SING N N 45 
A1EE1 C11 H111 SING N N 46 
A1EE1 C14 H141 SING N N 47 
A1EE1 C16 H161 SING N N 48 
A1EE1 C25 H251 SING N N 49 
A1EE1 C29 H291 SING N N 50 
A1EE1 N07 H071 SING N N 51 
A1EE1 O23 H231 SING N N 52 
# 
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 
A1EE1 InChI            InChI                1.06  "InChI=1S/C24H19N3O2/c1-15-7-9-16(10-8-15)21-20-22(26-25-21)24(29)27(18-11-13-19(28)14-12-18)23(20)17-5-3-2-4-6-17/h2-14,23,28H,1H3,(H,25,26)/t23-/m1/s1" 
A1EE1 InChIKey         InChI                1.06  AEPWKCPPMQLIPX-HSZRJFAPSA-N                                                                                                                               
A1EE1 SMILES_CANONICAL CACTVS               3.385 "Cc1ccc(cc1)c2[nH]nc3C(=O)N([C@H](c4ccccc4)c23)c5ccc(O)cc5"                                                                                               
A1EE1 SMILES           CACTVS               3.385 "Cc1ccc(cc1)c2[nH]nc3C(=O)N([CH](c4ccccc4)c23)c5ccc(O)cc5"                                                                                                
A1EE1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)c2c3c(n[nH]2)C(=O)N([C@@H]3c4ccccc4)c5ccc(cc5)O"                                                                                              
A1EE1 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)c2c3c(n[nH]2)C(=O)N(C3c4ccccc4)c5ccc(cc5)O"                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1EE1 
_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        "(4~{R})-5-(4-hydroxyphenyl)-3-(4-methylphenyl)-4-phenyl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EE1 "Create component" 2024-11-04 PDBC 
A1EE1 "Initial release"  2025-11-05 RCSB 
# 
