data_A1L47
# 
_chem_comp.id                                    A1L47 
_chem_comp.name                                  "N-(2-aminophenyl)-4-(1-((phenylsulfonyl)methyl)-1H-1,2,3-triazol-4-yl)benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H19 N5 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "~{N}-(2-aminophenyl)-4-[1-(phenylsulfonylmethyl)-1,2,3-triazol-4-yl]benzamide" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-22 
_chem_comp.pdbx_modified_date                    2025-10-10 
_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                        433.483 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L47 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9K0G 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1L47 C1  C1  C 0 1 Y N N N N N 19.476 -20.241 -0.269 -7.953  -0.749 0.633  C1  A1L47 1  
A1L47 C2  C2  C 0 1 Y N N N N N 17.934 -20.971 1.428  -9.684  0.838  0.146  C2  A1L47 2  
A1L47 C3  C3  C 0 1 Y N N N N N 20.073 -19.959 2.123  -7.417  1.328  -0.458 C3  A1L47 3  
A1L47 C7  C4  C 0 1 Y N N N N N 23.471 -16.342 -0.981 -2.300  1.289  -0.269 C7  A1L47 4  
A1L47 C10 C5  C 0 1 Y N N N N N 25.629 -18.199 -0.470 -1.620  -1.403 -0.450 C10 A1L47 5  
A1L47 C11 C6  C 0 1 Y N N N N N 24.275 -18.582 -0.286 -2.940  -1.044 -0.295 C11 A1L47 6  
A1L47 C12 C7  C 0 1 Y N N N N N 25.842 -16.906 -0.893 -0.631  -0.421 -0.503 C12 A1L47 7  
A1L47 C13 C8  C 0 1 Y N N N N N 27.254 -16.441 -1.090 0.790   -0.809 -0.670 C13 A1L47 8  
A1L47 C14 C9  C 0 1 Y N N N N N 28.424 -16.958 -0.521 1.867   0.029  -0.739 C14 A1L47 9  
A1L47 C4  C10 C 0 1 Y N N N N N 18.828 -20.514 2.450  -8.751  1.689  -0.416 C4  A1L47 10 
A1L47 C5  C11 C 0 1 Y N N N N N 20.400 -19.770 0.759  -7.011  0.110  0.065  C5  A1L47 11 
A1L47 C6  C12 C 0 1 N N N N N N 21.823 -18.166 -0.313 -4.705  0.692  -0.038 C6  A1L47 12 
A1L47 N4  N1  N 0 1 Y N N N N N 29.451 -16.163 -0.932 2.949   -0.765 -0.891 N4  A1L47 13 
A1L47 N2  N2  N 0 1 Y N N N N N 28.911 -15.124 -1.718 2.557   -1.990 -0.912 N2  A1L47 14 
A1L47 N3  N3  N 0 1 Y N N N N N 27.515 -15.328 -1.788 1.280   -2.057 -0.777 N3  A1L47 15 
A1L47 C8  C13 C 0 1 Y N N N N N 24.821 -15.984 -1.139 -0.980  0.928  -0.418 C8  A1L47 16 
A1L47 C9  C14 C 0 1 Y N N N N N 23.226 -17.666 -0.543 -3.290  0.305  -0.204 C9  A1L47 17 
A1L47 O   O1  O 0 1 N N N N N N 20.841 -17.580 -0.803 -5.010  1.866  0.042  O   A1L47 18 
A1L47 N1  N4  N 0 1 N N N N N N 21.656 -19.242 0.452  -5.660  -0.257 0.025  N1  A1L47 19 
A1L47 N   N5  N 0 1 N N N N N N 19.842 -20.079 -1.621 -7.550  -1.977 1.168  N   A1L47 20 
A1L47 C   C15 C 0 1 Y N N N N N 18.267 -20.811 0.055  -9.289  -0.379 0.671  C   A1L47 21 
A1L47 H1  H1  H 0 1 N N N N N N 17.001 -21.440 1.702  -10.725 1.125  0.176  H1  A1L47 22 
A1L47 H2  H2  H 0 1 N N N N N N 20.771 -19.680 2.899  -6.690  1.995  -0.899 H2  A1L47 23 
A1L47 H3  H3  H 0 1 N N N N N N 22.668 -15.648 -1.182 -2.569  2.333  -0.199 H3  A1L47 24 
A1L47 H4  H4  H 0 1 N N N N N N 26.445 -18.882 -0.289 -1.350  -2.446 -0.529 H4  A1L47 25 
A1L47 H5  H5  H 0 1 N N N N N N 24.043 -19.581 0.053  -3.705  -1.805 -0.254 H5  A1L47 26 
A1L47 H6  H6  H 0 1 N N N N N N 28.498 -17.823 0.122  1.855   1.108  -0.684 H6  A1L47 27 
A1L47 H7  H7  H 0 1 N N N N N N 18.539 -20.598 3.487  -9.065  2.638  -0.825 H7  A1L47 28 
A1L47 H9  H9  H 0 1 N N N N N N 25.073 -14.982 -1.455 -0.215  1.688  -0.468 H9  A1L47 29 
A1L47 H10 H10 H 0 1 N N N N N N 22.467 -19.693 0.824  -5.412  -1.195 0.042  H10 A1L47 30 
A1L47 H11 H11 H 0 1 N N N N N N 20.745 -19.652 -1.674 -8.205  -2.571 1.566  H11 A1L47 31 
A1L47 H12 H12 H 0 1 N N N N N N 19.870 -20.973 -2.068 -6.615  -2.234 1.141  H12 A1L47 32 
A1L47 H13 H13 H 0 1 N N N N N N 17.584 -21.131 -0.718 -10.021 -1.041 1.109  H13 A1L47 33 
A1L47 C15 C16 C 0 1 N N N N N N ?      ?       ?      4.336   -0.308 -1.013 C15 A1L47 34 
A1L47 S1  S1  S 0 1 N N N N N N ?      ?       ?      5.085   -0.204 0.636  S1  A1L47 35 
A1L47 O2  O2  O 0 1 N N N N N N ?      ?       ?      4.491   0.847  1.387  O2  A1L47 36 
A1L47 O1  O3  O 0 1 N N N N N N ?      ?       ?      5.248   -1.501 1.193  O1  A1L47 37 
A1L47 C19 C19 C 0 1 Y N N N N N ?      ?       ?      6.730   0.352  0.337  C19 A1L47 38 
A1L47 C20 C20 C 0 1 Y N N N N N ?      ?       ?      7.009   1.705  0.314  C20 A1L47 39 
A1L47 C21 C21 C 0 1 Y N N N N N ?      ?       ?      8.300   2.141  0.079  C21 A1L47 40 
A1L47 C22 C22 C 0 1 Y N N N N N ?      ?       ?      9.312   1.222  -0.132 C22 A1L47 41 
A1L47 C23 C23 C 0 1 Y N N N N N ?      ?       ?      9.033   -0.131 -0.108 C23 A1L47 42 
A1L47 C24 C24 C 0 1 Y N N N N N ?      ?       ?      7.742   -0.567 0.131  C24 A1L47 43 
A1L47 H8  H8  H 0 1 N N N N N N ?      ?       ?      4.899   -1.014 -1.623 H8  A1L47 44 
A1L47 H14 H14 H 0 1 N N N N N N ?      ?       ?      4.354   0.675  -1.484 H14 A1L47 45 
A1L47 H15 H15 H 0 1 N N N N N N ?      ?       ?      6.219   2.422  0.479  H15 A1L47 46 
A1L47 H16 H16 H 0 1 N N N N N N ?      ?       ?      8.518   3.198  0.060  H16 A1L47 47 
A1L47 H17 H17 H 0 1 N N N N N N ?      ?       ?      10.320  1.563  -0.316 H17 A1L47 48 
A1L47 H18 H18 H 0 1 N N N N N N ?      ?       ?      9.823   -0.849 -0.273 H18 A1L47 49 
A1L47 H19 H19 H 0 1 N N N N N N ?      ?       ?      7.524   -1.624 0.150  H19 A1L47 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 
A1L47 N3  N2  DOUB Y N 1  
A1L47 N3  C13 SING Y N 2  
A1L47 N2  N4  SING Y N 3  
A1L47 N   C1  SING N N 4  
A1L47 C8  C7  DOUB Y N 5  
A1L47 C8  C12 SING Y N 6  
A1L47 C13 C12 SING N N 7  
A1L47 C13 C14 DOUB Y N 8  
A1L47 C7  C9  SING Y N 9  
A1L47 N4  C14 SING Y N 10 
A1L47 C12 C10 DOUB Y N 11 
A1L47 O   C6  DOUB N N 12 
A1L47 C9  C6  SING N N 13 
A1L47 C9  C11 DOUB Y N 14 
A1L47 C10 C11 SING Y N 15 
A1L47 C6  N1  SING N N 16 
A1L47 C1  C   DOUB Y N 17 
A1L47 C1  C5  SING Y N 18 
A1L47 C   C2  SING Y N 19 
A1L47 N1  C5  SING N N 20 
A1L47 C5  C3  DOUB Y N 21 
A1L47 C2  C4  DOUB Y N 22 
A1L47 C3  C4  SING Y N 23 
A1L47 C2  H1  SING N N 24 
A1L47 C3  H2  SING N N 25 
A1L47 C7  H3  SING N N 26 
A1L47 C10 H4  SING N N 27 
A1L47 C11 H5  SING N N 28 
A1L47 C14 H6  SING N N 29 
A1L47 C4  H7  SING N N 30 
A1L47 C8  H9  SING N N 31 
A1L47 N1  H10 SING N N 32 
A1L47 N   H11 SING N N 33 
A1L47 N   H12 SING N N 34 
A1L47 C   H13 SING N N 35 
A1L47 N4  C15 SING N N 36 
A1L47 C15 S1  SING N N 37 
A1L47 S1  O2  DOUB N N 38 
A1L47 S1  O1  DOUB N N 39 
A1L47 S1  C19 SING N N 40 
A1L47 C19 C20 SING Y N 41 
A1L47 C20 C21 DOUB Y N 42 
A1L47 C21 C22 SING Y N 43 
A1L47 C22 C23 DOUB Y N 44 
A1L47 C23 C24 SING Y N 45 
A1L47 C24 C19 DOUB Y N 46 
A1L47 C15 H8  SING N N 47 
A1L47 C15 H14 SING N N 48 
A1L47 C20 H15 SING N N 49 
A1L47 C21 H16 SING N N 50 
A1L47 C22 H17 SING N N 51 
A1L47 C23 H18 SING N N 52 
A1L47 C24 H19 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 
A1L47 InChI            InChI                1.06  "InChI=1S/C22H19N5O3S/c23-19-8-4-5-9-20(19)24-22(28)17-12-10-16(11-13-17)21-14-27(26-25-21)15-31(29,30)18-6-2-1-3-7-18/h1-14H,15,23H2,(H,24,28)" 
A1L47 InChIKey         InChI                1.06  SOJIATBITBDKBA-UHFFFAOYSA-N                                                                                                                      
A1L47 SMILES_CANONICAL CACTVS               3.385 "Nc1ccccc1NC(=O)c2ccc(cc2)c3cn(C[S](=O)(=O)c4ccccc4)nn3"                                                                                         
A1L47 SMILES           CACTVS               3.385 "Nc1ccccc1NC(=O)c2ccc(cc2)c3cn(C[S](=O)(=O)c4ccccc4)nn3"                                                                                         
A1L47 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)S(=O)(=O)Cn2cc(nn2)c3ccc(cc3)C(=O)Nc4ccccc4N"                                                                                         
A1L47 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)S(=O)(=O)Cn2cc(nn2)c3ccc(cc3)C(=O)Nc4ccccc4N"                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1L47 
_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}-(2-aminophenyl)-4-[1-(phenylsulfonylmethyl)-1,2,3-triazol-4-yl]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 
A1L47 "Create component" 2024-10-22 PDBJ 
A1L47 "Initial release"  2025-10-15 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1L47 
_pdbx_chem_comp_synonyms.name         "~{N}-(2-aminophenyl)-4-[1-(phenylsulfonylmethyl)-1,2,3-triazol-4-yl]benzamide" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
