data_A1H7J
# 
_chem_comp.id                                    A1H7J 
_chem_comp.name                                  "~{N}-[[(3~{R})-1,1-bis(oxidanyl)-3~{H}-2,1$l^{4}-benzoxaborol-3-yl]methyl]pyrrolidine-1-sulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H18 B N2 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-02 
_chem_comp.pdbx_modified_date                    2024-04-26 
_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                        313.158 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H7J 
_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        8PJM 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
A1H7J B12  B1  B 0 1 N N N N N N -26.194 -20.390 -8.901  3.213  1.276  0.123  B12  A1H7J 1  
A1H7J C10  C1  C 0 1 Y N N N N N -28.022 -18.592 -9.924  4.551  -1.007 -0.409 C10  A1H7J 2  
A1H7J C11  C2  C 0 1 Y N N N N N -27.560 -19.821 -9.436  3.463  -0.255 -0.025 C11  A1H7J 3  
A1H7J C17  C3  C 0 1 N N N N N N -29.274 -18.780 -6.209  -3.334 -1.434 -0.782 C17  A1H7J 4  
A1H7J C18  C4  C 0 1 N N N N N N -28.353 -17.657 -5.738  -4.704 -2.090 -0.477 C18  A1H7J 5  
A1H7J C19  C5  C 0 1 N N N N N N -27.487 -18.246 -4.619  -4.897 -1.726 1.019  C19  A1H7J 6  
A1H7J C20  C6  C 0 1 N N N N N N -28.352 -19.313 -4.009  -4.271 -0.319 1.117  C20  A1H7J 7  
A1H7J C4   C7  C 0 1 N N N N N N -28.525 -22.631 -7.523  -0.068 -0.065 0.089  C4   A1H7J 8  
A1H7J C5   C8  C 0 1 N N R N N N -27.840 -22.112 -8.776  1.308  0.223  0.692  C5   A1H7J 9  
A1H7J C6   C9  C 0 1 Y N N N N N -28.470 -20.870 -9.348  2.274  -0.878 0.328  C6   A1H7J 10 
A1H7J C7   C10 C 0 1 Y N N N N N -29.800 -20.719 -9.732  2.179  -2.252 0.294  C7   A1H7J 11 
A1H7J C8   C11 C 0 1 Y N N N N N -30.231 -19.493 -10.211 3.271  -3.009 -0.092 C8   A1H7J 12 
A1H7J C9   C12 C 0 1 Y N N N N N -29.345 -18.433 -10.308 4.456  -2.388 -0.443 C9   A1H7J 13 
A1H7J N16  N1  N 0 1 N N N N N N -29.078 -19.828 -5.185  -3.336 -0.178 -0.009 N16  A1H7J 14 
A1H7J N3   N2  N 0 1 N N N N N N -28.202 -21.812 -6.347  -0.994 1.011  0.450  N3   A1H7J 15 
A1H7J O1   O1  O 0 1 N N N N N N -30.637 -21.577 -6.139  -2.130 1.104  -1.739 O1   A1H7J 16 
A1H7J O13  O2  O 0 1 N N N N N N -25.584 -19.733 -7.710  3.754  1.947  -0.938 O13  A1H7J 17 
A1H7J O14  O3  O 0 1 N N N N N N -25.098 -20.446 -9.858  3.753  1.730  1.295  O14  A1H7J 18 
A1H7J O15  O4  O 0 1 N N N N N N -26.487 -21.769 -8.535  1.845  1.438  0.138  O15  A1H7J 19 
A1H7J O21  O5  O 0 1 N N N N N N -29.261 -22.006 -4.116  -3.109 2.266  0.245  O21  A1H7J 20 
A1H7J S2   S1  S 0 1 N N N N N N -29.435 -21.387 -5.390  -2.434 1.168  -0.353 S2   A1H7J 21 
A1H7J H10  H1  H 0 1 N N N N N N -27.340 -17.758 -10.002 5.476  -0.521 -0.683 H10  A1H7J 22 
A1H7J H17A H2  H 0 0 N N N N N N -28.978 -19.141 -7.205  -2.522 -2.081 -0.451 H17A A1H7J 23 
A1H7J H17B H3  H 0 0 N N N N N N -30.322 -18.446 -6.236  -3.242 -1.225 -1.848 H17B A1H7J 24 
A1H7J H18B H4  H 0 0 N N N N N N -27.719 -17.312 -6.568  -5.491 -1.652 -1.090 H18B A1H7J 25 
A1H7J H18A H5  H 0 0 N N N N N N -28.947 -16.814 -5.355  -4.659 -3.170 -0.614 H18A A1H7J 26 
A1H7J H19A H6  H 0 0 N N N N N N -26.562 -18.679 -5.028  -5.956 -1.696 1.275  H19A A1H7J 27 
A1H7J H19B H7  H 0 0 N N N N N N -27.234 -17.476 -3.875  -4.365 -2.430 1.659  H19B A1H7J 28 
A1H7J H20B H8  H 0 0 N N N N N N -27.744 -20.100 -3.538  -5.051 0.439  1.048  H20B A1H7J 29 
A1H7J H20A H9  H 0 0 N N N N N N -29.044 -18.890 -3.266  -3.733 -0.217 2.059  H20A A1H7J 30 
A1H7J H4A  H10 H 0 1 N N N N N N -28.196 -23.664 -7.339  0.016  -0.124 -0.996 H4A  A1H7J 31 
A1H7J H4B  H11 H 0 1 N N N N N N -29.614 -22.616 -7.680  -0.443 -1.013 0.476  H4B  A1H7J 32 
A1H7J H5   H12 H 0 1 N N N N N N -27.885 -22.902 -9.540  1.231  0.309  1.776  H5   A1H7J 33 
A1H7J H7   H13 H 0 1 N N N N N N -30.488 -21.548 -9.657  1.253  -2.737 0.567  H7   A1H7J 34 
A1H7J H8   H14 H 0 1 N N N N N N -31.261 -19.363 -10.510 3.199  -4.086 -0.120 H8   A1H7J 35 
A1H7J H9   H15 H 0 1 N N N N N N -29.686 -17.480 -10.684 5.307  -2.980 -0.744 H9   A1H7J 36 
A1H7J H3   H16 H 0 1 N N N N N N -27.770 -20.972 -6.674  -0.764 1.632  1.159  H3   A1H7J 37 
A1H7J H13  H17 H 0 1 N N N N N N -24.769 -20.168 -7.491  3.618  2.904  -0.910 H13  A1H7J 38 
A1H7J H14  H18 H 0 1 N N N N N N -24.326 -20.803 -9.435  3.616  2.674  1.452  H14  A1H7J 39 
# 
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 
A1H7J O1  S2   DOUB N N 1  
A1H7J S2  N3   SING N N 2  
A1H7J N3  C4   SING N N 3  
A1H7J C4  C5   SING N N 4  
A1H7J C5  C6   SING N N 5  
A1H7J C6  C7   DOUB Y N 6  
A1H7J C7  C8   SING Y N 7  
A1H7J C8  C9   DOUB Y N 8  
A1H7J C9  C10  SING Y N 9  
A1H7J C10 C11  DOUB Y N 10 
A1H7J C11 B12  SING N N 11 
A1H7J B12 O13  SING N N 12 
A1H7J B12 O14  SING N N 13 
A1H7J B12 O15  SING N N 14 
A1H7J S2  N16  SING N N 15 
A1H7J N16 C17  SING N N 16 
A1H7J C17 C18  SING N N 17 
A1H7J C18 C19  SING N N 18 
A1H7J C19 C20  SING N N 19 
A1H7J S2  O21  DOUB N N 20 
A1H7J O15 C5   SING N N 21 
A1H7J C11 C6   SING Y N 22 
A1H7J C20 N16  SING N N 23 
A1H7J C10 H10  SING N N 24 
A1H7J C17 H17A SING N N 25 
A1H7J C17 H17B SING N N 26 
A1H7J C18 H18B SING N N 27 
A1H7J C18 H18A SING N N 28 
A1H7J C19 H19A SING N N 29 
A1H7J C19 H19B SING N N 30 
A1H7J C20 H20B SING N N 31 
A1H7J C20 H20A SING N N 32 
A1H7J C4  H4A  SING N N 33 
A1H7J C4  H4B  SING N N 34 
A1H7J C5  H5   SING N N 35 
A1H7J C7  H7   SING N N 36 
A1H7J C8  H8   SING N N 37 
A1H7J C9  H9   SING N N 38 
A1H7J N3  H3   SING N N 39 
A1H7J O13 H13  SING N N 40 
A1H7J O14 H14  SING N N 41 
# 
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 
A1H7J InChI            InChI                1.06  "InChI=1S/C12H18BN2O5S/c16-13(17)11-6-2-1-5-10(11)12(20-13)9-14-21(18,19)15-7-3-4-8-15/h1-2,5-6,12,14,16-17H,3-4,7-9H2/t12-/m0/s1" 
A1H7J InChIKey         InChI                1.06  AQWMHRDFDPGTAN-LBPRGKRZSA-N                                                                                                        
A1H7J SMILES_CANONICAL CACTVS               3.385 "O[B]1(O)O[C@@H](CN[S](=O)(=O)N2CCCC2)c3ccccc13"                                                                                   
A1H7J SMILES           CACTVS               3.385 "O[B]1(O)O[CH](CN[S](=O)(=O)N2CCCC2)c3ccccc13"                                                                                     
A1H7J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "B1(c2ccccc2[C@@H](O1)CNS(=O)(=O)N3CCCC3)(O)O"                                                                                     
A1H7J SMILES           "OpenEye OEToolkits" 2.0.7 "B1(c2ccccc2C(O1)CNS(=O)(=O)N3CCCC3)(O)O"                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1H7J 
_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}-[[(3~{R})-1,1-bis(oxidanyl)-3~{H}-2,1$l^{4}-benzoxaborol-3-yl]methyl]pyrrolidine-1-sulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H7J "Create component" 2024-04-02 PDBE 
A1H7J "Initial release"  2024-05-01 RCSB 
# 
