data_A1MBD
# 
_chem_comp.id                                    A1MBD 
_chem_comp.name                                  "(3~{R})-2-oxidanyl-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H14 B N O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-08-08 
_chem_comp.pdbx_modified_date                    2025-11-14 
_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                        263.054 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1MBD 
_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        9W7P 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1MBD N1  N1  N 0 1 N N N N N N 9.748  7.451  58.091 -2.687 0.403  0.542  N1  A1MBD 1  
A1MBD C4  C1  C 0 1 Y N N N N N 12.448 5.169  57.486 1.502  0.179  0.055  C4  A1MBD 2  
A1MBD C5  C2  C 0 1 Y N N N N N 12.798 3.957  58.084 2.897  0.087  -0.128 C5  A1MBD 3  
A1MBD C6  C3  C 0 1 Y N N N N N 13.423 4.004  59.331 3.676  1.241  -0.179 C6  A1MBD 4  
A1MBD C7  C4  C 0 1 Y N N N N N 13.547 5.206  60.034 3.074  2.475  -0.052 C7  A1MBD 5  
A1MBD C8  C5  C 0 1 Y N N N N N 13.064 6.375  59.472 1.707  2.562  0.132  C8  A1MBD 6  
A1MBD C10 C6  C 0 1 N N N N N N 9.556  8.692  58.570 -3.751 0.062  -0.212 C10 A1MBD 7  
A1MBD B1  B1  B 0 1 N N N N N N 10.607 5.857  56.331 -0.545 -0.876 0.486  B1  A1MBD 8  
A1MBD C1  C7  C 0 1 N N R N N N 10.629 7.344  56.935 -1.342 0.385  -0.038 C1  A1MBD 9  
A1MBD C2  C8  C 0 1 N N N N N N 11.981 7.630  57.571 -0.561 1.622  0.413  C2  A1MBD 10 
A1MBD C3  C9  C 0 1 Y N N N N N 12.458 6.357  58.215 0.917  1.421  0.191  C3  A1MBD 11 
A1MBD O1  O1  O 0 1 N N N N N N 11.725 5.027  56.315 0.810  -0.988 0.067  O1  A1MBD 12 
A1MBD C9  C10 C 0 1 N N N N N N 12.698 2.664  57.304 3.533  -1.236 -0.264 C9  A1MBD 13 
A1MBD O2  O2  O 0 1 N N N N N N 12.357 1.572  57.880 4.866  -1.327 -0.438 O2  A1MBD 14 
A1MBD O3  O3  O 0 1 N N N N N N 13.107 2.742  56.112 2.856  -2.244 -0.218 O3  A1MBD 15 
A1MBD O4  O4  O 0 1 N N N N N N 10.183 9.658  58.125 -3.594 -0.264 -1.369 O4  A1MBD 16 
A1MBD C11 C11 C 0 1 N N N N N N 8.480  8.850  59.613 -5.135 0.087  0.383  C11 A1MBD 17 
A1MBD C12 C12 C 0 1 N N N N N N 8.688  10.080 60.471 -6.153 -0.339 -0.676 C12 A1MBD 18 
A1MBD O5  O5  O 0 1 N N N N N N 9.390  5.289  56.035 -1.150 -1.845 1.329  O5  A1MBD 19 
A1MBD H1  H1  H 0 1 N N N N N N 9.313  6.650  58.503 -2.812 0.664  1.468  H1  A1MBD 20 
A1MBD H2  H2  H 0 1 N N N N N N 13.818 3.095  59.761 4.744  1.170  -0.319 H2  A1MBD 21 
A1MBD H3  H3  H 0 1 N N N N N N 14.016 5.222  61.007 3.671  3.374  -0.094 H3  A1MBD 22 
A1MBD H4  H4  H 0 1 N N N N N N 13.157 7.307  60.010 1.246  3.534  0.230  H4  A1MBD 23 
A1MBD H5  H5  H 0 1 N N N N N N 10.388 8.078  56.152 -1.405 0.360  -1.126 H5  A1MBD 24 
A1MBD H6  H6  H 0 1 N N N N N N 12.697 7.952  56.801 -0.897 2.488  -0.158 H6  A1MBD 25 
A1MBD H7  H7  H 0 1 N N N N N N 11.879 8.419  58.330 -0.746 1.799  1.472  H7  A1MBD 26 
A1MBD H8  H8  H 0 1 N N N N N N 12.461 0.848  57.274 5.238  -2.216 -0.522 H8  A1MBD 27 
A1MBD H9  H9  H 0 1 N N N N N N 7.506  8.932  59.107 -5.180 -0.600 1.228  H9  A1MBD 28 
A1MBD H10 H10 H 0 1 N N N N N N 8.483  7.962  60.262 -5.366 1.097  0.724  H10 A1MBD 29 
A1MBD H11 H11 H 0 1 N N N N N N 7.880  10.150 61.214 -6.109 0.348  -1.521 H11 A1MBD 30 
A1MBD H12 H12 H 0 1 N N N N N N 9.656  10.007 60.988 -5.922 -1.349 -1.017 H12 A1MBD 31 
A1MBD H13 H13 H 0 1 N N N N N N 8.680  10.977 59.834 -7.155 -0.321 -0.246 H13 A1MBD 32 
A1MBD H14 H14 H 0 1 N N N N N N 9.507  4.364  55.855 -0.561 -2.569 1.582  H14 A1MBD 33 
# 
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 
A1MBD O5  B1  SING N N 1  
A1MBD O3  C9  DOUB N N 2  
A1MBD O1  B1  SING N N 3  
A1MBD O1  C4  SING N N 4  
A1MBD B1  C1  SING N N 5  
A1MBD C1  C2  SING N N 6  
A1MBD C1  N1  SING N N 7  
A1MBD C9  O2  SING N N 8  
A1MBD C9  C5  SING N N 9  
A1MBD C4  C5  SING Y N 10 
A1MBD C4  C3  DOUB Y N 11 
A1MBD C2  C3  SING N N 12 
A1MBD C5  C6  DOUB Y N 13 
A1MBD N1  C10 SING N N 14 
A1MBD O4  C10 DOUB N N 15 
A1MBD C3  C8  SING Y N 16 
A1MBD C10 C11 SING N N 17 
A1MBD C6  C7  SING Y N 18 
A1MBD C8  C7  DOUB Y N 19 
A1MBD C11 C12 SING N N 20 
A1MBD N1  H1  SING N N 21 
A1MBD C6  H2  SING N N 22 
A1MBD C7  H3  SING N N 23 
A1MBD C8  H4  SING N N 24 
A1MBD C1  H5  SING N N 25 
A1MBD C2  H6  SING N N 26 
A1MBD C2  H7  SING N N 27 
A1MBD O2  H8  SING N N 28 
A1MBD C11 H9  SING N N 29 
A1MBD C11 H10 SING N N 30 
A1MBD C12 H11 SING N N 31 
A1MBD C12 H12 SING N N 32 
A1MBD C12 H13 SING N N 33 
A1MBD O5  H14 SING N N 34 
# 
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 
A1MBD InChI            InChI                1.06  "InChI=1S/C12H14BNO5/c1-2-10(15)14-9-6-7-4-3-5-8(12(16)17)11(7)19-13(9)18/h3-5,9,18H,2,6H2,1H3,(H,14,15)(H,16,17)/t9-/m0/s1" 
A1MBD InChIKey         InChI                1.06  QAGGLFCWUVSERJ-VIFPVBQESA-N                                                                                                  
A1MBD SMILES_CANONICAL CACTVS               3.385 "CCC(=O)N[C@H]1Cc2cccc(C(O)=O)c2OB1O"                                                                                        
A1MBD SMILES           CACTVS               3.385 "CCC(=O)N[CH]1Cc2cccc(C(O)=O)c2OB1O"                                                                                         
A1MBD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "B1([C@H](Cc2cccc(c2O1)C(=O)O)NC(=O)CC)O"                                                                                    
A1MBD SMILES           "OpenEye OEToolkits" 2.0.7 "B1(C(Cc2cccc(c2O1)C(=O)O)NC(=O)CC)O"                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1MBD 
_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        "(3~{R})-2-oxidanyl-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-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 
A1MBD "Create component" 2025-08-08 PDBJ 
A1MBD "Modify PCM"       2025-08-19 PDBJ 
A1MBD "Initial release"  2025-11-19 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1MBD 
_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               B1 
_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      ? 
# 
