data_A1H0B
# 
_chem_comp.id                                    A1H0B 
_chem_comp.name                                  "(2~{S},3~{R})-3-[3-(dihydroxyboranyl)propyl]pyrrolidine-2-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H16 B N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-12-14 
_chem_comp.pdbx_modified_date                    2024-11-29 
_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                        201.028 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H0B 
_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        8RG6 
_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 
A1H0B C7  C1  C 0 1 N N R N N N 2.506 21.485 4.861  1.027  0.702  0.649  C7  A1H0B 1  
A1H0B C9  C2  C 0 1 N N N N N N 2.925 20.111 4.280  1.082  1.958  -0.250 C9  A1H0B 2  
A1H0B C10 C3  C 0 1 N N N N N N 4.302 20.349 3.604  2.595  2.287  -0.294 C10 A1H0B 3  
A1H0B C12 C4  C 0 1 N N S N N N 3.105 22.397 3.761  2.441  0.094  0.582  C12 A1H0B 4  
A1H0B C14 C5  C 0 1 N N N N N N 3.194 23.853 4.152  2.370  -1.312 0.044  C14 A1H0B 5  
A1H0B O1  O1  O 0 1 N N N N N N 2.141 19.119 10.065 -5.013 -0.839 -0.535 O1  A1H0B 6  
A1H0B B2  B1  B 0 1 N N N N N N 3.280 19.785 9.576  -3.881 -0.097 -0.105 B2  A1H0B 7  
A1H0B O3  O2  O 0 1 N N N N N N 4.516 19.130 9.704  -4.052 1.189  0.472  O3  A1H0B 8  
A1H0B C4  C6  C 0 1 N N N N N N 3.181 21.121 8.750  -2.440 -0.699 -0.268 C4  A1H0B 9  
A1H0B C5  C7  C 0 1 N N N N N N 2.683 20.727 7.349  -1.408 0.295  0.270  C5  A1H0B 10 
A1H0B C6  C8  C 0 1 N N N N N N 3.093 21.752 6.277  -0.004 -0.292 0.112  C6  A1H0B 11 
A1H0B N11 N1  N 0 1 N N N N N N 4.449 21.839 3.467  3.234  0.946  -0.333 N11 A1H0B 12 
A1H0B O15 O3  O 0 1 N N N N N N 4.233 24.465 4.114  2.632  -1.528 -1.116 O15 A1H0B 13 
A1H0B O16 O4  O 0 1 N N N N N N 2.086 24.454 4.539  2.016  -2.323 0.852  O16 A1H0B 14 
A1H0B H8  H1  H 0 1 N N N N N N 1.410 21.575 4.879  0.784  0.981  1.675  H8  A1H0B 15 
A1H0B H1  H2  H 0 1 N N N N N N 2.188 19.766 3.540  0.707  1.734  -1.249 H1  A1H0B 16 
A1H0B H2  H3  H 0 1 N N N N N N 3.015 19.365 5.083  0.519  2.777  0.197  H2  A1H0B 17 
A1H0B H3  H4  H 0 1 N N N N N N 4.329 19.870 2.614  2.840  2.856  -1.190 H3  A1H0B 18 
A1H0B H4  H5  H 0 1 N N N N N N 5.110 19.942 4.230  2.896  2.833  0.601  H4  A1H0B 19 
A1H0B H13 H6  H 0 1 N N N N N N 2.476 22.311 2.863  2.890  0.089  1.575  H13 A1H0B 20 
A1H0B H5  H7  H 0 1 N N N N N N 2.408 18.337 10.535 -5.856 -0.387 -0.394 H5  A1H0B 21 
A1H0B H6  H8  H 0 1 N N N N N N 4.406 18.345 10.228 -3.225 1.616  0.734  H6  A1H0B 22 
A1H0B H7  H9  H 0 1 N N N N N N 4.169 21.601 8.682  -2.371 -1.633 0.291  H7  A1H0B 23 
A1H0B H9  H10 H 0 1 N N N N N N 2.470 21.812 9.227  -2.244 -0.891 -1.323 H9  A1H0B 24 
A1H0B H10 H11 H 0 1 N N N N N N 1.585 20.656 7.370  -1.478 1.228  -0.289 H10 A1H0B 25 
A1H0B H11 H12 H 0 1 N N N N N N 3.109 19.748 7.084  -1.605 0.487  1.325  H11 A1H0B 26 
A1H0B H12 H13 H 0 1 N N N N N N 4.190 21.746 6.199  0.192  -0.484 -0.943 H12 A1H0B 27 
A1H0B H14 H14 H 0 1 N N N N N N 2.754 22.745 6.606  0.065  -1.225 0.670  H14 A1H0B 28 
A1H0B H15 H15 H 0 1 N N N N N N 5.122 22.186 4.120  3.231  0.572  -1.270 H15 A1H0B 29 
A1H0B H17 H17 H 0 1 N N N N N N 2.275 25.360 4.752  1.984  -3.207 0.461  H17 A1H0B 30 
# 
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 
A1H0B N11 C10 SING N N 1  
A1H0B N11 C12 SING N N 2  
A1H0B C10 C9  SING N N 3  
A1H0B C12 C14 SING N N 4  
A1H0B C12 C7  SING N N 5  
A1H0B O15 C14 DOUB N N 6  
A1H0B C14 O16 SING N N 7  
A1H0B C9  C7  SING N N 8  
A1H0B C7  C6  SING N N 9  
A1H0B C6  C5  SING N N 10 
A1H0B C5  C4  SING N N 11 
A1H0B C4  B2  SING N N 12 
A1H0B B2  O3  SING N N 13 
A1H0B B2  O1  SING N N 14 
A1H0B C7  H8  SING N N 15 
A1H0B C9  H1  SING N N 16 
A1H0B C9  H2  SING N N 17 
A1H0B C10 H3  SING N N 18 
A1H0B C10 H4  SING N N 19 
A1H0B C12 H13 SING N N 20 
A1H0B O1  H5  SING N N 21 
A1H0B O3  H6  SING N N 22 
A1H0B C4  H7  SING N N 23 
A1H0B C4  H9  SING N N 24 
A1H0B C5  H10 SING N N 25 
A1H0B C5  H11 SING N N 26 
A1H0B C6  H12 SING N N 27 
A1H0B C6  H14 SING N N 28 
A1H0B N11 H15 SING N N 29 
A1H0B O16 H17 SING N N 30 
# 
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 
A1H0B InChI            InChI                1.06  "InChI=1S/C8H16BNO4/c11-8(12)7-6(3-5-10-7)2-1-4-9(13)14/h6-7,10,13-14H,1-5H2,(H,11,12)/t6-,7+/m1/s1" 
A1H0B InChIKey         InChI                1.06  AMHQFAXDSRWEOU-RQJHMYQMSA-N                                                                          
A1H0B SMILES_CANONICAL CACTVS               3.385 "OB(O)CCC[C@@H]1CCN[C@@H]1C(O)=O"                                                                    
A1H0B SMILES           CACTVS               3.385 "OB(O)CCC[CH]1CCN[CH]1C(O)=O"                                                                        
A1H0B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "B(CCC[C@@H]1CCN[C@@H]1C(=O)O)(O)O"                                                                  
A1H0B SMILES           "OpenEye OEToolkits" 2.0.7 "B(CCCC1CCNC1C(=O)O)(O)O"                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1H0B 
_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        "(2~{S},3~{R})-3-[3-(dihydroxyboranyl)propyl]pyrrolidine-2-carboxylic 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 
A1H0B "Create component" 2023-12-14 PDBE 
A1H0B "Initial release"  2024-12-04 RCSB 
# 
