data_A1H47
# 
_chem_comp.id                                    A1H47 
_chem_comp.name                                  "~{N}-(1~{H}-indol-5-ylmethyl)-3-(pyridin-4-ylamino)benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H18 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-23 
_chem_comp.pdbx_modified_date                    2025-01-24 
_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                        342.394 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H47 
_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        8S4M 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1H47 C12 C1  C 0 1 Y N N N N N 59.658 -2.539 34.077 -0.618 -1.998 0.181  C12 A1H47 1  
A1H47 C13 C2  C 0 1 Y N N N N N 58.328 -2.902 34.183 -1.480 -3.030 0.493  C13 A1H47 2  
A1H47 C14 C3  C 0 1 Y N N N N N 57.357 -1.941 34.370 -2.846 -2.849 0.397  C14 A1H47 3  
A1H47 C15 C4  C 0 1 Y N N N N N 57.710 -0.597 34.423 -3.363 -1.625 -0.014 C15 A1H47 4  
A1H47 C1  C5  C 0 1 N N N N N N 61.476 -0.830 34.032 -0.205 0.343  -0.562 C1  A1H47 5  
A1H47 C10 C6  C 0 1 Y N N N N N 64.096 0.271  30.235 4.078  0.957  0.587  C10 A1H47 6  
A1H47 C11 C7  C 0 1 Y N N N N N 60.025 -1.200 34.126 -1.126 -0.764 -0.227 C11 A1H47 7  
A1H47 C16 C8  C 0 1 Y N N N N N 55.931 0.552  35.756 -5.302 -0.190 0.108  C16 A1H47 8  
A1H47 C17 C9  C 0 1 Y N N N N N 54.851 1.434  35.770 -6.484 0.190  -0.528 C17 A1H47 9  
A1H47 C18 C10 C 0 1 Y N N N N N 54.100 1.547  36.909 -7.006 1.442  -0.282 C18 A1H47 10 
A1H47 C19 C11 C 0 1 Y N N N N N 55.382 0.038  38.015 -5.281 1.955  1.164  C19 A1H47 11 
A1H47 C2  C12 C 0 1 N N N N N N 63.248 -0.082 32.561 2.040  1.259  -0.804 C2  A1H47 12 
A1H47 C20 C13 C 0 1 Y N N N N N 56.195 -0.150 36.930 -4.695 0.722  0.971  C20 A1H47 13 
A1H47 C21 C14 C 0 1 Y N N N N N 59.053 -0.233 34.328 -2.505 -0.582 -0.329 C21 A1H47 14 
A1H47 C3  C15 C 0 1 Y N N N N N 63.561 0.816  31.393 3.464  0.800  -0.624 C3  A1H47 15 
A1H47 C4  C16 C 0 1 Y N N N N N 63.360 2.199  31.489 4.141  0.222  -1.688 C4  A1H47 16 
A1H47 C5  C17 C 0 1 Y N N N N N 63.654 3.053  30.451 5.443  -0.205 -1.545 C5  A1H47 17 
A1H47 C6  C18 C 0 1 Y N N N N N 64.178 2.499  29.287 6.088  -0.055 -0.322 C6  A1H47 18 
A1H47 C7  C19 C 0 1 Y N N N N N 65.022 2.119  27.256 7.479  -0.005 1.442  C7  A1H47 19 
A1H47 C8  C20 C 0 1 Y N N N N N 64.944 0.898  27.851 6.337  0.549  1.878  C8  A1H47 20 
A1H47 C9  C21 C 0 1 Y N N N N N 64.406 1.111  29.158 5.399  0.538  0.753  C9  A1H47 21 
A1H47 N1  N1  N 0 1 N N N N N N 61.858 -0.080 32.997 1.127  0.162  -0.473 N1  A1H47 22 
A1H47 N2  N2  N 0 1 Y N N N N N 64.562 3.088  28.107 7.350  -0.370 0.130  N2  A1H47 23 
A1H47 N3  N3  N 0 1 N N N N N N 56.751 0.401  34.632 -4.746 -1.447 -0.110 N3  A1H47 24 
A1H47 N4  N4  N 0 1 Y N N N N N 54.336 0.870  38.036 -6.401 2.276  0.543  N4  A1H47 25 
A1H47 O1  O1  O 0 1 N N N N N N 62.289 -1.299 34.824 -0.650 1.417  -0.918 O1  A1H47 26 
A1H47 H10 H1  H 0 1 N N N N N N 60.415 -3.300 33.956 0.449  -2.144 0.258  H10 A1H47 27 
A1H47 H11 H2  H 0 1 N N N N N N 58.048 -3.943 34.119 -1.084 -3.983 0.813  H11 A1H47 28 
A1H47 H12 H3  H 0 1 N N N N N N 56.322 -2.232 34.475 -3.515 -3.661 0.642  H12 A1H47 29 
A1H47 H9  H4  H 0 1 N N N N N N 64.272 -0.792 30.164 3.545  1.409  1.410  H9  A1H47 30 
A1H47 H14 H5  H 0 1 N N N N N N 54.611 2.019  34.895 -6.984 -0.488 -1.205 H14 A1H47 31 
A1H47 H15 H6  H 0 1 N N N N N N 53.262 2.228  36.895 -7.920 1.744  -0.770 H15 A1H47 32 
A1H47 H16 H7  H 0 1 N N N N N N 55.600 -0.522 38.912 -4.818 2.667  1.831  H16 A1H47 33 
A1H47 H2  H8  H 0 1 N N N N N N 63.870 0.237  33.410 1.844  2.105  -0.146 H2  A1H47 34 
A1H47 H3  H9  H 0 1 N N N N N N 63.513 -1.111 32.278 1.884  1.561  -1.840 H3  A1H47 35 
A1H47 H17 H10 H 0 1 N N N N N N 57.030 -0.833 36.983 -3.779 0.465  1.483  H17 A1H47 36 
A1H47 H18 H11 H 0 1 N N N N N N 59.336 0.806  34.412 -2.904 0.369  -0.649 H18 A1H47 37 
A1H47 H4  H12 H 0 1 N N N N N N 62.962 2.608  32.406 3.642  0.104  -2.639 H4  A1H47 38 
A1H47 H5  H13 H 0 1 N N N N N N 63.484 4.116  30.537 5.961  -0.654 -2.379 H5  A1H47 39 
A1H47 H7  H14 H 0 1 N N N N N N 65.393 2.298  26.258 8.369  -0.142 2.039  H7  A1H47 40 
A1H47 H8  H15 H 0 1 N N N N N N 65.233 -0.049 27.419 6.146  0.931  2.870  H8  A1H47 41 
A1H47 H1  H16 H 0 1 N N N N N N 61.187 0.486  32.518 1.482  -0.695 -0.189 H1  A1H47 42 
A1H47 H6  H17 H 0 1 N N N N N N 64.513 4.066  27.903 8.044  -0.789 -0.403 H6  A1H47 43 
A1H47 H13 H18 H 0 1 N N N N N N 56.640 1.076  33.903 -5.318 -2.200 -0.328 H13 A1H47 44 
# 
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 
A1H47 O1  C1  DOUB N N 1  
A1H47 C1  N1  SING N N 2  
A1H47 N1  C2  SING N N 3  
A1H47 C2  C3  SING N N 4  
A1H47 C3  C4  DOUB Y N 5  
A1H47 C4  C5  SING Y N 6  
A1H47 C5  C6  DOUB Y N 7  
A1H47 C6  N2  SING Y N 8  
A1H47 N2  C7  SING Y N 9  
A1H47 C7  C8  DOUB Y N 10 
A1H47 C8  C9  SING Y N 11 
A1H47 C9  C10 DOUB Y N 12 
A1H47 C1  C11 SING N N 13 
A1H47 C11 C12 DOUB Y N 14 
A1H47 C12 C13 SING Y N 15 
A1H47 C13 C14 DOUB Y N 16 
A1H47 C14 C15 SING Y N 17 
A1H47 C15 N3  SING N N 18 
A1H47 N3  C16 SING N N 19 
A1H47 C16 C17 DOUB Y N 20 
A1H47 C17 C18 SING Y N 21 
A1H47 C18 N4  DOUB Y N 22 
A1H47 N4  C19 SING Y N 23 
A1H47 C19 C20 DOUB Y N 24 
A1H47 C15 C21 DOUB Y N 25 
A1H47 C3  C10 SING Y N 26 
A1H47 C11 C21 SING Y N 27 
A1H47 C6  C9  SING Y N 28 
A1H47 C16 C20 SING Y N 29 
A1H47 C12 H10 SING N N 30 
A1H47 C13 H11 SING N N 31 
A1H47 C14 H12 SING N N 32 
A1H47 C10 H9  SING N N 33 
A1H47 C17 H14 SING N N 34 
A1H47 C18 H15 SING N N 35 
A1H47 C19 H16 SING N N 36 
A1H47 C2  H2  SING N N 37 
A1H47 C2  H3  SING N N 38 
A1H47 C20 H17 SING N N 39 
A1H47 C21 H18 SING N N 40 
A1H47 C4  H4  SING N N 41 
A1H47 C5  H5  SING N N 42 
A1H47 C7  H7  SING N N 43 
A1H47 C8  H8  SING N N 44 
A1H47 N1  H1  SING N N 45 
A1H47 N2  H6  SING N N 46 
A1H47 N3  H13 SING N N 47 
# 
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 
A1H47 InChI            InChI                1.06  "InChI=1S/C21H18N4O/c26-21(24-14-15-4-5-20-16(12-15)6-11-23-20)17-2-1-3-19(13-17)25-18-7-9-22-10-8-18/h1-13,23H,14H2,(H,22,25)(H,24,26)" 
A1H47 InChIKey         InChI                1.06  SRUJVDMQDGZASI-UHFFFAOYSA-N                                                                                                              
A1H47 SMILES_CANONICAL CACTVS               3.385 "O=C(NCc1ccc2[nH]ccc2c1)c3cccc(Nc4ccncc4)c3"                                                                                             
A1H47 SMILES           CACTVS               3.385 "O=C(NCc1ccc2[nH]ccc2c1)c3cccc(Nc4ccncc4)c3"                                                                                             
A1H47 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)Nc2ccncc2)C(=O)NCc3ccc4c(c3)cc[nH]4"                                                                                         
A1H47 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)Nc2ccncc2)C(=O)NCc3ccc4c(c3)cc[nH]4"                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1H47 
_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        "~{N}-(1~{H}-indol-5-ylmethyl)-3-(pyridin-4-ylamino)benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H47 "Create component" 2024-02-23 PDBE 
A1H47 "Initial release"  2025-01-29 RCSB 
# 
