data_A1H53
# 
_chem_comp.id                                    A1H53 
_chem_comp.name                                  "[4-[[(4-sulfamoylphenyl)amino]methyl]phenyl]boronic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H15 B N2 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-12 
_chem_comp.pdbx_modified_date                    2025-03-21 
_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                        306.145 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H53 
_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        9EN8 
_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 
A1H53 C1  C1  C 0 1 N N N N N N 18.621 7.531  13.601 -1.127 0.032  0.969  C1  A1H53 1  
A1H53 C2  C2  C 0 1 Y N N N N N 18.921 8.996  13.409 -2.597 0.016  0.638  C2  A1H53 2  
A1H53 C3  C3  C 0 1 Y N N N N N 19.358 9.778  14.476 -3.260 -1.191 0.501  C3  A1H53 3  
A1H53 C4  C4  C 0 1 Y N N N N N 19.570 11.143 14.268 -4.605 -1.212 0.198  C4  A1H53 4  
A1H53 C5  C5  C 0 1 Y N N N N N 19.210 11.791 13.073 -5.298 -0.014 0.030  C5  A1H53 5  
A1H53 C6  C6  C 0 1 Y N N N N N 18.676 11.011 12.049 -4.625 1.199  0.169  C6  A1H53 6  
A1H53 C7  C7  C 0 1 Y N N N N N 18.500 9.651  12.237 -3.280 1.208  0.477  C7  A1H53 7  
A1H53 B8  B1  B 0 1 N N N N N N 19.355 13.334 12.885 -6.829 -0.031 -0.316 B8  A1H53 8  
A1H53 O9  O1  O 0 1 N N N N N N 18.554 13.956 11.975 -7.532 1.191  -0.486 O9  A1H53 9  
A1H53 O10 O2  O 0 1 N N N N N N 20.172 14.080 13.674 -7.511 -1.268 -0.457 O10 A1H53 10 
A1H53 N13 N1  N 0 1 N N N N N N 17.276 7.398  14.044 -0.347 0.023  -0.271 N13 A1H53 11 
A1H53 C14 C8  C 0 1 Y N N N N N 16.790 6.265  14.681 1.049  0.035  -0.218 C14 A1H53 12 
A1H53 C15 C9  C 0 1 Y N N N N N 17.626 5.249  15.097 1.699  0.050  1.010  C15 A1H53 13 
A1H53 C16 C10 C 0 1 Y N N N N N 17.107 4.147  15.755 3.079  0.061  1.058  C16 A1H53 14 
A1H53 C17 C11 C 0 1 Y N N N N N 15.757 4.045  16.028 3.814  0.059  -0.113 C17 A1H53 15 
A1H53 C18 C12 C 0 1 Y N N N N N 14.940 5.079  15.617 3.170  0.044  -1.337 C18 A1H53 16 
A1H53 C19 C13 C 0 1 Y N N N N N 15.430 6.163  14.944 1.790  0.027  -1.393 C19 A1H53 17 
A1H53 S20 S1  S 0 1 N N N N N N 15.140 2.659  16.903 5.575  0.074  -0.047 S20 A1H53 18 
A1H53 O21 O3  O 0 1 N N N N N N 15.688 2.740  18.232 6.018  0.613  -1.285 O21 A1H53 19 
A1H53 O22 O4  O 0 1 N N N N N N 13.693 2.724  16.748 5.923  0.632  1.213  O22 A1H53 20 
A1H53 N23 N2  N 0 1 N N N N N N 15.693 1.343  16.194 6.078  -1.503 -0.016 N23 A1H53 21 
A1H53 H1  H1  H 0 1 N N N N N N 18.752 6.998  12.648 -0.893 0.931  1.539  H1  A1H53 22 
A1H53 H2  H2  H 0 1 N N N N N N 19.303 7.109  14.354 -0.878 -0.849 1.561  H2  A1H53 23 
A1H53 H3  H3  H 0 1 N N N N N N 19.530 9.337  15.447 -2.722 -2.119 0.632  H3  A1H53 24 
A1H53 H4  H4  H 0 1 N N N N N N 20.028 11.723 15.055 -5.121 -2.155 0.091  H4  A1H53 25 
A1H53 H5  H5  H 0 1 N N N N N N 18.400 11.467 11.110 -5.158 2.130  0.044  H5  A1H53 26 
A1H53 H6  H6  H 0 1 N N N N N N 18.024 9.074  11.458 -2.759 2.147  0.585  H6  A1H53 27 
A1H53 H7  H7  H 0 1 N N N N N N 18.748 14.886 11.965 -8.469 1.080  -0.697 H7  A1H53 28 
A1H53 H8  H8  H 0 1 N N N N N N 20.664 13.508 14.252 -8.450 -1.177 -0.670 H8  A1H53 29 
A1H53 H9  H9  H 0 1 N N N N N N 17.120 8.156  14.677 -0.800 0.009  -1.129 H9  A1H53 30 
A1H53 H10 H10 H 0 1 N N N N N N 18.688 5.314  14.909 1.126  0.053  1.925  H10 A1H53 31 
A1H53 H11 H11 H 0 1 N N N N N N 17.771 3.352  16.061 3.585  0.073  2.012  H11 A1H53 32 
A1H53 H12 H12 H 0 1 N N N N N N 13.883 5.030  15.833 3.747  0.042  -2.250 H12 A1H53 33 
A1H53 H13 H13 H 0 1 N N N N N N 14.758 6.942  14.616 1.288  0.011  -2.349 H13 A1H53 34 
A1H53 H14 H14 H 0 1 N N N N N N 15.353 0.536  16.677 6.934  -1.746 -0.402 H14 A1H53 35 
A1H53 H15 H15 H 0 1 N N N N N N 15.380 1.319  15.245 5.517  -2.183 0.388  H15 A1H53 36 
# 
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 
A1H53 O9  B8  SING N N 1  
A1H53 C6  C7  DOUB Y N 2  
A1H53 C6  C5  SING Y N 3  
A1H53 C7  C2  SING Y N 4  
A1H53 B8  C5  SING N N 5  
A1H53 B8  O10 SING N N 6  
A1H53 C5  C4  DOUB Y N 7  
A1H53 C2  C1  SING N N 8  
A1H53 C2  C3  DOUB Y N 9  
A1H53 C1  N13 SING N N 10 
A1H53 N13 C14 SING N N 11 
A1H53 C4  C3  SING Y N 12 
A1H53 C14 C19 DOUB Y N 13 
A1H53 C14 C15 SING Y N 14 
A1H53 C19 C18 SING Y N 15 
A1H53 C15 C16 DOUB Y N 16 
A1H53 C18 C17 DOUB Y N 17 
A1H53 C16 C17 SING Y N 18 
A1H53 C17 S20 SING N N 19 
A1H53 N23 S20 SING N N 20 
A1H53 O22 S20 DOUB N N 21 
A1H53 S20 O21 DOUB N N 22 
A1H53 C1  H1  SING N N 23 
A1H53 C1  H2  SING N N 24 
A1H53 C3  H3  SING N N 25 
A1H53 C4  H4  SING N N 26 
A1H53 C6  H5  SING N N 27 
A1H53 C7  H6  SING N N 28 
A1H53 O9  H7  SING N N 29 
A1H53 O10 H8  SING N N 30 
A1H53 N13 H9  SING N N 31 
A1H53 C15 H10 SING N N 32 
A1H53 C16 H11 SING N N 33 
A1H53 C18 H12 SING N N 34 
A1H53 C19 H13 SING N N 35 
A1H53 N23 H14 SING N N 36 
A1H53 N23 H15 SING N N 37 
# 
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 
A1H53 InChI            InChI                1.06  "InChI=1S/C13H15BN2O4S/c15-21(19,20)13-7-5-12(6-8-13)16-9-10-1-3-11(4-2-10)14(17)18/h1-8,16-18H,9H2,(H2,15,19,20)" 
A1H53 InChIKey         InChI                1.06  SWSJCBDUGXEGLI-UHFFFAOYSA-N                                                                                        
A1H53 SMILES_CANONICAL CACTVS               3.385 "N[S](=O)(=O)c1ccc(NCc2ccc(cc2)B(O)O)cc1"                                                                          
A1H53 SMILES           CACTVS               3.385 "N[S](=O)(=O)c1ccc(NCc2ccc(cc2)B(O)O)cc1"                                                                          
A1H53 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "B(c1ccc(cc1)CNc2ccc(cc2)S(=O)(=O)N)(O)O"                                                                          
A1H53 SMILES           "OpenEye OEToolkits" 2.0.7 "B(c1ccc(cc1)CNc2ccc(cc2)S(=O)(=O)N)(O)O"                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1H53 
_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-[[(4-sulfamoylphenyl)amino]methyl]phenyl]boronic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H53 "Create component" 2024-03-12 PDBE 
A1H53 "Initial release"  2025-03-26 RCSB 
# 
