data_A1H0A
# 
_chem_comp.id                                    A1H0A 
_chem_comp.name                                  "4-[(2~{R},4~{R})-4-azanyl-2-carboxy-pyrrolidin-2-yl]butyl-tris(oxidanyl)boranuide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H20 B N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -1 
_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                        247.076 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H0A 
_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        8RGF 
_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 
A1H0A C2  C1  C 0  1 N N N N N N -28.341 -19.490 -7.743  -3.533 0.854  1.293  C2  A1H0A 1  
A1H0A C3  C2  C 0  1 N N R N N N -29.671 -19.503 -6.928  -3.871 1.395  -0.118 C3  A1H0A 2  
A1H0A C9  C3  C 0  1 N N N N N N -29.917 -17.705 -9.661  -0.521 0.398  -0.700 C9  A1H0A 3  
A1H0A C10 C4  C 0  1 N N N N N N -31.156 -16.801 -9.760  0.590  -0.125 0.212  C10 A1H0A 4  
A1H0A C11 C5  C 0  1 N N N N N N -30.672 -15.350 -9.573  1.950  0.306  -0.341 C11 A1H0A 5  
A1H0A C12 C6  C 0  1 N N N N N N -29.864 -14.857 -10.788 3.061  -0.217 0.572  C12 A1H0A 6  
A1H0A O17 O1  O 0  1 N N N N N N -30.202 -12.580 -9.775  4.644  -0.278 -1.263 O17 A1H0A 7  
A1H0A N1  N1  N 0  1 N N N N N N -28.736 -19.769 -9.156  -2.083 0.543  1.200  N1  A1H0A 8  
A1H0A C4  C7  C 0  1 N N N N N N -30.792 -19.544 -8.012  -3.008 0.508  -1.045 C4  A1H0A 9  
A1H0A C5  C8  C 0  1 N N R N N N -30.097 -19.208 -9.362  -1.881 -0.034 -0.147 C5  A1H0A 10 
A1H0A C6  C9  C 0  1 N N N N N N -30.770 -19.863 -10.564 -1.952 -1.537 -0.078 C6  A1H0A 11 
A1H0A O7  O2  O 0  1 N N N N N N -32.107 -19.853 -10.689 -1.450 -2.185 0.985  O7  A1H0A 12 
A1H0A O8  O3  O 0  1 N N N N N N -30.118 -20.354 -11.463 -2.463 -2.160 -0.979 O8  A1H0A 13 
A1H0A B13 B1  B -1 1 N N N N N N -29.590 -13.274 -10.800 4.480  0.233  -0.006 B13 A1H0A 14 
A1H0A O14 O4  O 0  1 N N N N N N -28.246 -13.025 -10.780 4.538  1.598  -0.058 O14 A1H0A 15 
A1H0A O15 O5  O 0  1 N N N N N N -30.042 -12.786 -11.987 5.473  -0.235 0.809  O15 A1H0A 16 
A1H0A N16 N2  N 0  1 N N N N N N -29.736 -20.641 -5.996  -5.299 1.221  -0.414 N16 A1H0A 17 
A1H0A H1  H1  H 0  1 N N N N N N -27.657 -20.268 -7.374  -3.715 1.616  2.051  H1  A1H0A 18 
A1H0A H2  H2  H 0  1 N N N N N N -27.853 -18.507 -7.667  -4.109 -0.046 1.508  H2  A1H0A 19 
A1H0A H3  H3  H 0  1 N N N N N N -29.753 -18.558 -6.371  -3.586 2.444  -0.208 H3  A1H0A 20 
A1H0A H4  H4  H 0  1 N N N N N N -29.389 -17.631 -10.623 -0.475 1.486  -0.742 H4  A1H0A 21 
A1H0A H5  H5  H 0  1 N N N N N N -29.283 -17.293 -8.862  -0.391 -0.010 -1.702 H5  A1H0A 22 
A1H0A H6  H6  H 0  1 N N N N N N -31.630 -16.917 -10.746 0.459  0.282  1.215  H6  A1H0A 23 
A1H0A H7  H7  H 0  1 N N N N N N -31.878 -17.063 -8.973  0.544  -1.214 0.254  H7  A1H0A 24 
A1H0A H8  H8  H 0  1 N N N N N N -30.035 -15.299 -8.677  2.080  -0.101 -1.343 H8  A1H0A 25 
A1H0A H9  H9  H 0  1 N N N N N N -31.547 -14.697 -9.438  1.996  1.394  -0.382 H9  A1H0A 26 
A1H0A H10 H10 H 0  1 N N N N N N -30.420 -15.117 -11.701 2.930  0.190  1.574  H10 A1H0A 27 
A1H0A H11 H11 H 0  1 N N N N N N -28.894 -15.375 -10.790 3.014  -1.306 0.613  H11 A1H0A 28 
A1H0A H12 H12 H 0  1 N N N N N N -29.894 -12.912 -8.940  4.614  -1.244 -1.302 H12 A1H0A 29 
A1H0A H13 H13 H 0  1 N N N N N N -28.746 -20.756 -9.319  -1.806 -0.109 1.918  H13 A1H0A 30 
A1H0A H15 H15 H 0  1 N N N N N N -31.569 -18.799 -7.786  -3.603 -0.314 -1.443 H15 A1H0A 31 
A1H0A H16 H16 H 0  1 N N N N N N -31.246 -20.545 -8.055  -2.593 1.103  -1.859 H16 A1H0A 32 
A1H0A H17 H17 H 0  1 N N N N N N -32.351 -20.257 -11.513 -1.519 -3.149 0.985  H17 A1H0A 33 
A1H0A H18 H18 H 0  1 N N N N N N -27.876 -13.348 -9.967  4.430  2.029  0.801  H18 A1H0A 34 
A1H0A H20 H20 H 0  1 N N N N N N -28.998 -20.566 -5.325  -5.870 1.734  0.242  H20 A1H0A 35 
A1H0A H21 H21 H 0  1 N N N N N N -30.618 -20.635 -5.524  -5.508 1.490  -1.363 H21 A1H0A 36 
A1H0A H14 H14 H 0  1 N N N N N N -29.892 -11.849 -12.022 6.364  0.002  0.519  H14 A1H0A 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 
A1H0A O15 B13 SING N N 1  
A1H0A O8  C6  DOUB N N 2  
A1H0A B13 C12 SING N N 3  
A1H0A B13 O14 SING N N 4  
A1H0A B13 O17 SING N N 5  
A1H0A C12 C11 SING N N 6  
A1H0A O7  C6  SING N N 7  
A1H0A C6  C5  SING N N 8  
A1H0A C10 C9  SING N N 9  
A1H0A C10 C11 SING N N 10 
A1H0A C9  C5  SING N N 11 
A1H0A C5  N1  SING N N 12 
A1H0A C5  C4  SING N N 13 
A1H0A N1  C2  SING N N 14 
A1H0A C4  C3  SING N N 15 
A1H0A C2  C3  SING N N 16 
A1H0A C3  N16 SING N N 17 
A1H0A C2  H1  SING N N 18 
A1H0A C2  H2  SING N N 19 
A1H0A C3  H3  SING N N 20 
A1H0A C9  H4  SING N N 21 
A1H0A C9  H5  SING N N 22 
A1H0A C10 H6  SING N N 23 
A1H0A C10 H7  SING N N 24 
A1H0A C11 H8  SING N N 25 
A1H0A C11 H9  SING N N 26 
A1H0A C12 H10 SING N N 27 
A1H0A C12 H11 SING N N 28 
A1H0A O17 H12 SING N N 29 
A1H0A N1  H13 SING N N 30 
A1H0A C4  H15 SING N N 31 
A1H0A C4  H16 SING N N 32 
A1H0A O7  H17 SING N N 33 
A1H0A O14 H18 SING N N 34 
A1H0A N16 H20 SING N N 35 
A1H0A N16 H21 SING N N 36 
A1H0A O15 H14 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 
A1H0A InChI            InChI                1.06  "InChI=1S/C9H20BN2O5/c11-7-5-9(8(13)14,12-6-7)3-1-2-4-10(15,16)17/h7,12,15-17H,1-6,11H2,(H,13,14)/q-1/t7-,9-/m1/s1" 
A1H0A InChIKey         InChI                1.06  GEKJTUVCDKWVBP-VXNVDRBHSA-N                                                                                         
A1H0A SMILES_CANONICAL CACTVS               3.385 "N[C@H]1CN[C@](CCCC[B-](O)(O)O)(C1)C(O)=O"                                                                          
A1H0A SMILES           CACTVS               3.385 "N[CH]1CN[C](CCCC[B-](O)(O)O)(C1)C(O)=O"                                                                            
A1H0A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[B-](CCCC[C@@]1(C[C@H](CN1)N)C(=O)O)(O)(O)O"                                                                       
A1H0A SMILES           "OpenEye OEToolkits" 2.0.7 "[B-](CCCCC1(CC(CN1)N)C(=O)O)(O)(O)O"                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1H0A 
_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-[(2~{R},4~{R})-4-azanyl-2-carboxy-pyrrolidin-2-yl]butyl-tris(oxidanyl)boranuide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H0A "Create component" 2023-12-14 PDBE 
A1H0A "Initial release"  2024-12-04 RCSB 
# 
