data_A1CC5
# 
_chem_comp.id                                    A1CC5 
_chem_comp.name                                  "2-[4-(2-methylpyridin-4-yl)phenyl]-N-[4-(pyridin-3-yl)phenyl]acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H21 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-16 
_chem_comp.pdbx_modified_date                    2025-12-05 
_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                        379.454 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CC5 
_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        9OO6 
_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 
A1CC5 C10  C1  C 0 1 Y N N N N N 125.371 128.351 134.016 7.229  1.476  -1.744 C10  A1CC5 1  
A1CC5 C12  C2  C 0 1 Y N N N N N 127.248 127.075 133.633 7.381  1.722  0.546  C12  A1CC5 2  
A1CC5 C13  C3  C 0 1 N N N N N N 128.701 126.839 133.913 8.113  2.296  1.731  C13  A1CC5 3  
A1CC5 C14  C4  C 0 1 Y N N N N N 126.526 126.233 132.796 6.247  0.963  0.748  C14  A1CC5 4  
A1CC5 C15  C5  C 0 1 Y N N N N N 122.980 125.616 131.703 3.863  -0.655 1.087  C15  A1CC5 5  
A1CC5 C16  C6  C 0 1 Y N N N N N 122.235 124.798 130.873 2.725  -1.421 1.239  C16  A1CC5 6  
A1CC5 C18  C7  C 0 1 Y N N N N N 118.788 121.737 130.524 -2.736 -1.594 0.299  C18  A1CC5 7  
A1CC5 C19  C8  C 0 1 Y N N N N N 118.908 120.744 131.490 -3.897 -2.098 -0.276 C19  A1CC5 8  
A1CC5 C2   C9  C 0 1 N N N N N N 121.178 122.062 129.825 -0.375 -1.878 0.278  C2   A1CC5 9  
A1CC5 C20  C10 C 0 1 Y N N N N N 117.778 120.164 132.040 -5.015 -1.298 -0.387 C20  A1CC5 10 
A1CC5 C21  C11 C 0 1 Y N N N N N 116.501 120.556 131.645 -4.979 0.016  0.077  C21  A1CC5 11 
A1CC5 C22  C12 C 0 1 Y N N N N N 115.291 119.938 132.240 -6.181 0.878  -0.042 C22  A1CC5 12 
A1CC5 C23  C13 C 0 1 Y N N N N N 115.360 119.170 133.398 -6.156 2.197  0.420  C23  A1CC5 13 
A1CC5 C24  C14 C 0 1 Y N N N N N 114.214 118.610 133.931 -7.304 2.961  0.285  C24  A1CC5 14 
A1CC5 C25  C15 C 0 1 Y N N N N N 113.017 118.833 133.285 -8.426 2.399  -0.296 C25  A1CC5 15 
A1CC5 C27  C16 C 0 1 Y N N N N N 114.030 120.097 131.673 -7.350 0.388  -0.621 C27  A1CC5 16 
A1CC5 C28  C17 C 0 1 Y N N N N N 116.395 121.552 130.677 -3.813 0.519  0.652  C28  A1CC5 17 
A1CC5 C29  C18 C 0 1 Y N N N N N 117.520 122.136 130.122 -2.698 -0.285 0.762  C29  A1CC5 18 
A1CC5 C3   C19 C 0 1 N N N N N N 122.032 123.055 129.065 0.839  -2.771 0.301  C3   A1CC5 19 
A1CC5 C4   C20 C 0 1 Y N N N N N 122.851 123.915 130.000 2.081  -1.936 0.129  C4   A1CC5 20 
A1CC5 C5   C21 C 0 1 Y N N N N N 124.237 123.870 129.982 2.573  -1.686 -1.140 C5   A1CC5 21 
A1CC5 C6   C22 C 0 1 Y N N N N N 124.987 124.686 130.811 3.710  -0.922 -1.304 C6   A1CC5 22 
A1CC5 C7   C23 C 0 1 Y N N N N N 124.373 125.578 131.689 4.360  -0.396 -0.189 C7   A1CC5 23 
A1CC5 C8   C24 C 0 1 Y N N N N N 125.171 126.469 132.566 5.583  0.427  -0.359 C8   A1CC5 24 
A1CC5 C9   C25 C 0 1 Y N N N N N 124.592 127.561 133.200 6.092  0.702  -1.631 C9   A1CC5 25 
A1CC5 N11  N1  N 0 1 Y N N N N N 126.673 128.129 134.240 7.832  1.954  -0.673 N11  A1CC5 26 
A1CC5 N17  N2  N 0 1 N N N N N N 119.870 122.406 129.898 -1.605 -2.409 0.416  N17  A1CC5 27 
A1CC5 N26  N3  N 0 1 Y N N N N N 112.909 119.564 132.172 -8.419 1.151  -0.722 N26  A1CC5 28 
A1CC5 O1   O1  O 0 1 N N N N N N 121.658 121.041 130.310 -0.243 -0.680 0.136  O1   A1CC5 29 
A1CC5 H10  H1  H 0 1 N N N N N N 124.907 129.196 134.502 7.632  1.690  -2.723 H10  A1CC5 30 
A1CC5 H13C H2  H 0 0 N N N N N N 129.071 127.610 134.605 8.868  1.586  2.070  H13C A1CC5 31 
A1CC5 H13A H3  H 0 0 N N N N N N 128.830 125.846 134.367 8.597  3.229  1.443  H13A A1CC5 32 
A1CC5 H13B H4  H 0 0 N N N N N N 129.268 126.888 132.972 7.406  2.487  2.538  H13B A1CC5 33 
A1CC5 H14  H5  H 0 1 N N N N N N 127.015 125.394 132.323 5.884  0.777  1.748  H14  A1CC5 34 
A1CC5 H15  H6  H 0 1 N N N N N N 122.474 126.295 132.373 4.365  -0.253 1.955  H15  A1CC5 35 
A1CC5 H16  H7  H 0 1 N N N N N N 121.157 124.848 130.906 2.336  -1.618 2.227  H16  A1CC5 36 
A1CC5 H19  H8  H 0 1 N N N N N N 119.888 120.424 131.813 -3.924 -3.116 -0.635 H19  A1CC5 37 
A1CC5 H20  H9  H 0 1 N N N N N N 117.888 119.394 132.789 -5.917 -1.689 -0.834 H20  A1CC5 38 
A1CC5 H23  H10 H 0 1 N N N N N N 116.312 119.011 133.882 -5.266 2.610  0.870  H23  A1CC5 39 
A1CC5 H24  H11 H 0 1 N N N N N N 114.256 118.013 134.830 -7.322 3.984  0.631  H24  A1CC5 40 
A1CC5 H25  H12 H 0 1 N N N N N N 112.121 118.395 133.700 -9.322 2.992  -0.402 H25  A1CC5 41 
A1CC5 H27  H13 H 0 1 N N N N N N 113.951 120.688 130.773 -7.381 -0.628 -0.985 H27  A1CC5 42 
A1CC5 H28  H14 H 0 1 N N N N N N 115.416 121.874 130.354 -3.784 1.536  1.012  H28  A1CC5 43 
A1CC5 H29  H15 H 0 1 N N N N N N 117.411 122.906 129.372 -1.795 0.104  1.208  H29  A1CC5 44 
A1CC5 H3A  H16 H 0 1 N N N N N N 122.712 122.504 128.399 0.885  -3.297 1.255  H3A  A1CC5 45 
A1CC5 H3B  H17 H 0 1 N N N N N N 121.377 123.704 128.465 0.772  -3.495 -0.511 H3B  A1CC5 46 
A1CC5 H5   H18 H 0 1 N N N N N N 124.739 123.188 129.311 2.067  -2.091 -2.004 H5   A1CC5 47 
A1CC5 H6   H19 H 0 1 N N N N N N 126.065 124.631 130.777 4.094  -0.728 -2.295 H6   A1CC5 48 
A1CC5 H9   H20 H 0 1 N N N N N N 123.546 127.787 133.055 5.603  0.314  -2.512 H9   A1CC5 49 
A1CC5 H17  H21 H 0 1 N N N N N N 119.631 123.263 129.441 -1.707 -3.357 0.597  H17  A1CC5 50 
# 
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 
A1CC5 O1  C2   DOUB N N 1  
A1CC5 C2  C3   SING N N 2  
A1CC5 C3  C4   SING N N 3  
A1CC5 C4  C5   DOUB Y N 4  
A1CC5 C5  C6   SING Y N 5  
A1CC5 C6  C7   DOUB Y N 6  
A1CC5 C7  C8   SING N N 7  
A1CC5 C8  C9   DOUB Y N 8  
A1CC5 C9  C10  SING Y N 9  
A1CC5 C10 N11  DOUB Y N 10 
A1CC5 N11 C12  SING Y N 11 
A1CC5 C12 C13  SING N N 12 
A1CC5 C12 C14  DOUB Y N 13 
A1CC5 C7  C15  SING Y N 14 
A1CC5 C15 C16  DOUB Y N 15 
A1CC5 C2  N17  SING N N 16 
A1CC5 N17 C18  SING N N 17 
A1CC5 C18 C19  DOUB Y N 18 
A1CC5 C19 C20  SING Y N 19 
A1CC5 C20 C21  DOUB Y N 20 
A1CC5 C21 C22  SING N N 21 
A1CC5 C22 C23  DOUB Y N 22 
A1CC5 C23 C24  SING Y N 23 
A1CC5 C24 C25  DOUB Y N 24 
A1CC5 C25 N26  SING Y N 25 
A1CC5 N26 C27  DOUB Y N 26 
A1CC5 C21 C28  SING Y N 27 
A1CC5 C28 C29  DOUB Y N 28 
A1CC5 C29 C18  SING Y N 29 
A1CC5 C27 C22  SING Y N 30 
A1CC5 C16 C4   SING Y N 31 
A1CC5 C14 C8   SING Y N 32 
A1CC5 C10 H10  SING N N 33 
A1CC5 C13 H13C SING N N 34 
A1CC5 C13 H13A SING N N 35 
A1CC5 C13 H13B SING N N 36 
A1CC5 C14 H14  SING N N 37 
A1CC5 C15 H15  SING N N 38 
A1CC5 C16 H16  SING N N 39 
A1CC5 C19 H19  SING N N 40 
A1CC5 C20 H20  SING N N 41 
A1CC5 C23 H23  SING N N 42 
A1CC5 C24 H24  SING N N 43 
A1CC5 C25 H25  SING N N 44 
A1CC5 C27 H27  SING N N 45 
A1CC5 C28 H28  SING N N 46 
A1CC5 C29 H29  SING N N 47 
A1CC5 C3  H3A  SING N N 48 
A1CC5 C3  H3B  SING N N 49 
A1CC5 C5  H5   SING N N 50 
A1CC5 C6  H6   SING N N 51 
A1CC5 C9  H9   SING N N 52 
A1CC5 N17 H17  SING N N 53 
# 
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 
A1CC5 SMILES           ACDLabs              14.52   "Cc1cc(ccn1)c1ccc(CC(=O)Nc2ccc(cc2)c2cccnc2)cc1"                                                                                             
A1CC5 InChI            InChI                1.06    "InChI=1S/C25H21N3O/c1-18-15-22(12-14-27-18)20-6-4-19(5-7-20)16-25(29)28-24-10-8-21(9-11-24)23-3-2-13-26-17-23/h2-15,17H,16H2,1H3,(H,28,29)" 
A1CC5 InChIKey         InChI                1.06    KHZOJCQBHJUJFY-UHFFFAOYSA-N                                                                                                                  
A1CC5 SMILES_CANONICAL CACTVS               3.385   "Cc1cc(ccn1)c2ccc(CC(=O)Nc3ccc(cc3)c4cccnc4)cc2"                                                                                             
A1CC5 SMILES           CACTVS               3.385   "Cc1cc(ccn1)c2ccc(CC(=O)Nc3ccc(cc3)c4cccnc4)cc2"                                                                                             
A1CC5 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(ccn1)c2ccc(cc2)CC(=O)Nc3ccc(cc3)c4cccnc4"                                                                                             
A1CC5 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(ccn1)c2ccc(cc2)CC(=O)Nc3ccc(cc3)c4cccnc4"                                                                                             
# 
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 
A1CC5 "SYSTEMATIC NAME" ACDLabs              14.52   "2-[4-(2-methylpyridin-4-yl)phenyl]-N-[4-(pyridin-3-yl)phenyl]acetamide"   
A1CC5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-[4-(2-methylpyridin-4-yl)phenyl]-~{N}-(4-pyridin-3-ylphenyl)ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CC5 "Create component" 2025-05-16 RCSB 
A1CC5 "Initial release"  2025-12-10 RCSB 
# 
