data_A1H8S
# 
_chem_comp.id                                    A1H8S 
_chem_comp.name                                  "~{N}-[[(3~{S})-1-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 H17 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                     2024-04-18 
_chem_comp.pdbx_modified_date                    2025-07-04 
_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                        296.150 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H8S 
_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        9F0T 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1H8S O3   O1  O 0 1 N N N N N N 15.908 10.839 20.963 1.667  1.476  -0.987 O3   A1H8S 1  
A1H8S C10  C1  C 0 1 N N N N N N 18.817 4.575  23.259 -3.909 -0.333 2.559  C10  A1H8S 2  
A1H8S C11  C2  C 0 1 N N N N N N 20.086 4.493  22.432 -3.969 1.184  2.240  C11  A1H8S 3  
A1H8S C9   C3  C 0 1 N N N N N N 17.879 5.512  22.504 -2.779 -0.806 1.612  C9   A1H8S 4  
A1H8S C17  C4  C 0 1 Y N N N N N 14.379 7.612  24.005 4.074  -2.236 0.702  C17  A1H8S 5  
A1H8S C18  C5  C 0 1 Y N N N N N 13.149 7.952  23.506 4.867  -1.237 1.237  C18  A1H8S 6  
A1H8S C15  C6  C 0 1 Y N N N N N 15.403 9.289  22.634 2.644  -0.595 -0.294 C15  A1H8S 7  
A1H8S C16  C7  C 0 1 Y N N N N N 15.507 8.270  23.571 2.964  -1.916 -0.060 C16  A1H8S 8  
A1H8S C20  C8  C 0 1 Y N N N N N 14.170 9.654  22.106 3.443  0.414  0.242  C20  A1H8S 9  
A1H8S C19  C9  C 0 1 Y N N N N N 13.042 8.963  22.570 4.557  0.089  1.008  C19  A1H8S 10 
A1H8S C12  C10 C 0 1 N N N N N N 20.156 5.808  21.636 -3.669 1.231  0.727  C12  A1H8S 11 
A1H8S C4   C11 C 0 1 N N S N N N 16.530 10.066 22.002 1.528  0.058  -1.065 C4   A1H8S 12 
A1H8S C5   C12 C 0 1 N N N N N N 17.723 9.255  21.523 0.183  -0.357 -0.468 C5   A1H8S 13 
A1H8S O1   O2  O 0 1 N N N N N N 13.844 10.318 19.726 3.299  3.078  0.111  O1   A1H8S 14 
A1H8S B2   B1  B 0 1 N N N N N N 14.402 10.733 20.983 2.814  1.781  -0.205 B2   A1H8S 15 
A1H8S N6   N1  N 0 1 N N N N N N 17.253 8.203  20.609 -0.903 0.155  -1.308 N6   A1H8S 16 
A1H8S N8   N2  N 0 1 N N N N N N 18.742 6.156  21.473 -2.957 -0.009 0.384  N8   A1H8S 17 
A1H8S O13  O3  O 0 1 N N N N N N 17.532 6.162  19.217 -3.254 0.274  -2.049 O13  A1H8S 18 
A1H8S O14  O4  O 0 1 N N N N N N 19.225 7.797  19.497 -2.324 -1.855 -1.127 O14  A1H8S 19 
A1H8S S7   S1  S 0 1 N N N N N N 18.212 7.001  20.157 -2.439 -0.438 -1.129 S7   A1H8S 20 
A1H8S H10B H1  H 0 0 N N N N N N 19.038 4.979  24.258 -3.641 -0.503 3.602  H10B A1H8S 21 
A1H8S H10A H2  H 0 0 N N N N N N 18.362 3.579  23.359 -4.853 -0.821 2.316  H10A A1H8S 22 
A1H8S H11B H3  H 0 0 N N N N N N 20.964 4.395  23.087 -4.962 1.583  2.449  H11B A1H8S 23 
A1H8S H11A H4  H 0 0 N N N N N N 20.042 3.633  21.747 -3.208 1.726  2.801  H11A A1H8S 24 
A1H8S H9A  H5  H 0 1 N N N N N N 17.455 6.267  23.183 -1.804 -0.607 2.056  H9A  A1H8S 25 
A1H8S H9B  H6  H 0 1 N N N N N N 17.064 4.946  22.030 -2.886 -1.869 1.394  H9B  A1H8S 26 
A1H8S H17  H7  H 0 1 N N N N N N 14.463 6.826  24.741 4.320  -3.272 0.882  H17  A1H8S 27 
A1H8S H18  H8  H 0 1 N N N N N N 12.265 7.431  23.843 5.730  -1.495 1.833  H18  A1H8S 28 
A1H8S H16  H9  H 0 1 N N N N N N 16.476 7.993  23.960 2.348  -2.702 -0.473 H16  A1H8S 29 
A1H8S H19  H10 H 0 1 N N N N N N 12.067 9.227  22.187 5.175  0.870  1.425  H19  A1H8S 30 
A1H8S H12A H11 H 0 0 N N N N N N 20.694 6.585  22.199 -4.602 1.289  0.166  H12A A1H8S 31 
A1H8S H12B H12 H 0 0 N N N N N N 20.643 5.657  20.661 -3.043 2.093  0.499  H12B A1H8S 32 
A1H8S H4   H13 H 0 1 N N N N N N 16.905 10.765 22.764 1.576  -0.255 -2.108 H4   A1H8S 33 
A1H8S H5A  H14 H 0 1 N N N N N N 18.428 9.914  20.995 0.125  -1.445 -0.423 H5A  A1H8S 34 
A1H8S H5B  H15 H 0 1 N N N N N N 18.227 8.795  22.386 0.089  0.054  0.537  H5B  A1H8S 35 
A1H8S H1   H16 H 0 1 N Y N N N N 14.544 10.183 19.098 2.770  3.797  -0.259 H1   A1H8S 36 
A1H8S H6   H17 H 0 1 N N N N N N 16.459 7.782  21.047 -0.723 0.841  -1.969 H6   A1H8S 37 
# 
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 
A1H8S O1  B2   SING N N 1  
A1H8S B2  O3   SING N N 2  
A1H8S O3  C4   SING N N 3  
A1H8S C4  C5   SING N N 4  
A1H8S C5  N6   SING N N 5  
A1H8S N6  S7   SING N N 6  
A1H8S S7  N8   SING N N 7  
A1H8S N8  C9   SING N N 8  
A1H8S C9  C10  SING N N 9  
A1H8S C10 C11  SING N N 10 
A1H8S C11 C12  SING N N 11 
A1H8S S7  O13  DOUB N N 12 
A1H8S S7  O14  DOUB N N 13 
A1H8S C4  C15  SING N N 14 
A1H8S C15 C16  DOUB Y N 15 
A1H8S C16 C17  SING Y N 16 
A1H8S C17 C18  DOUB Y N 17 
A1H8S C18 C19  SING Y N 18 
A1H8S C19 C20  DOUB Y N 19 
A1H8S C20 B2   SING N N 20 
A1H8S C12 N8   SING N N 21 
A1H8S C20 C15  SING Y N 22 
A1H8S C10 H10B SING N N 23 
A1H8S C10 H10A SING N N 24 
A1H8S C11 H11B SING N N 25 
A1H8S C11 H11A SING N N 26 
A1H8S C9  H9A  SING N N 27 
A1H8S C9  H9B  SING N N 28 
A1H8S C17 H17  SING N N 29 
A1H8S C18 H18  SING N N 30 
A1H8S C16 H16  SING N N 31 
A1H8S C19 H19  SING N N 32 
A1H8S C12 H12A SING N N 33 
A1H8S C12 H12B SING N N 34 
A1H8S C4  H4   SING N N 35 
A1H8S C5  H5A  SING N N 36 
A1H8S C5  H5B  SING N N 37 
A1H8S O1  H1   SING N N 38 
A1H8S N6  H6   SING N N 39 
# 
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 
A1H8S InChI            InChI                1.06  "InChI=1S/C12H17BN2O4S/c16-13-11-6-2-1-5-10(11)12(19-13)9-14-20(17,18)15-7-3-4-8-15/h1-2,5-6,12,14,16H,3-4,7-9H2/t12-/m1/s1" 
A1H8S InChIKey         InChI                1.06  DWQJFZHIQFZSLW-GFCCVEGCSA-N                                                                                                  
A1H8S SMILES_CANONICAL CACTVS               3.385 "OB1O[C@H](CN[S](=O)(=O)N2CCCC2)c3ccccc13"                                                                                   
A1H8S SMILES           CACTVS               3.385 "OB1O[CH](CN[S](=O)(=O)N2CCCC2)c3ccccc13"                                                                                    
A1H8S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "B1(c2ccccc2[C@H](O1)CNS(=O)(=O)N3CCCC3)O"                                                                                   
A1H8S SMILES           "OpenEye OEToolkits" 2.0.7 "B1(c2ccccc2C(O1)CNS(=O)(=O)N3CCCC3)O"                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1H8S 
_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~{S})-1-oxidanyl-3~{H}-2,1-benzoxaborol-3-yl]methyl]pyrrolidine-1-sulfonamide" 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1H8S 
_pdbx_chem_comp_pcm.modified_residue_id                SER 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               B2 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H8S "Create component" 2024-04-18 PDBE 
A1H8S "Modify PCM"       2024-09-27 PDBE 
A1H8S "Modify formula"   2025-06-24 PDBE 
A1H8S "Initial release"  2025-07-09 RCSB 
# 
