data_A1MAF
# 
_chem_comp.id                                    A1MAF 
_chem_comp.name                                  "(1~{a}~{S},7~{b}~{R})-5-fluoranyl-2-oxidanyl-1~{a},7~{b}-dihydro-1~{H}-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H8 B F O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(1R,2S)-Xeruborbactam disodium" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-17 
_chem_comp.pdbx_modified_date                    2025-10-03 
_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                        221.978 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1MAF 
_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        9V49 
_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 
A1MAF B12 B1  B 0 1 N N N N N N 7.593 6.252 4.313 2.158  -1.137 0.273  B12 A1MAF 1  
A1MAF C02 C1  C 0 1 N N N N N N 5.547 2.854 5.915 -1.842 -1.304 -0.313 C02 A1MAF 2  
A1MAF C04 C2  C 0 1 Y N N N N N 4.839 4.179 5.829 -1.176 -0.011 -0.084 C04 A1MAF 3  
A1MAF C05 C3  C 0 1 Y N N N N N 3.525 4.221 6.261 -1.934 1.126  0.214  C05 A1MAF 4  
A1MAF C07 C4  C 0 1 Y N N N N N 2.796 5.403 6.186 -1.302 2.336  0.428  C07 A1MAF 5  
A1MAF C08 C5  C 0 1 Y N N N N N 3.387 6.538 5.645 0.075  2.423  0.351  C08 A1MAF 6  
A1MAF C09 C6  C 0 1 Y N N N N N 4.703 6.514 5.180 0.839  1.305  0.060  C09 A1MAF 7  
A1MAF C10 C7  C 0 1 Y N N N N N 5.438 5.337 5.285 0.225  0.085  -0.163 C10 A1MAF 8  
A1MAF C14 C8  C 0 1 N N S N N N 6.805 7.715 4.238 3.122  0.119  0.135  C14 A1MAF 9  
A1MAF C15 C9  C 0 1 N N N N N N 5.743 7.776 3.189 3.068  0.854  -1.208 C15 A1MAF 10 
A1MAF C16 C10 C 0 1 N N R N N N 5.333 7.734 4.616 2.343  1.446  -0.001 C16 A1MAF 11 
A1MAF F06 F1  F 0 1 N N N N N N 2.980 3.091 6.784 -3.280 1.041  0.292  F06 A1MAF 12 
A1MAF O01 O1  O 0 1 N N N N N N 5.163 1.921 5.158 -2.190 -1.617 -1.434 O01 A1MAF 13 
A1MAF O03 O2  O 0 1 N N N N N N 6.436 2.733 6.763 -2.065 -2.139 0.720  O03 A1MAF 14 
A1MAF O11 O3  O 0 1 N N N N N N 6.738 5.206 4.889 0.934  -1.035 -0.466 O11 A1MAF 15 
A1MAF O13 O4  O 0 1 N N N N N N 7.989 5.735 2.983 2.485  -2.272 1.061  O13 A1MAF 16 
A1MAF H1  H1  H 0 1 N N N N N N 1.778 5.438 6.546 -1.886 3.215  0.656  H1  A1MAF 17 
A1MAF H2  H2  H 0 1 N N N N N N 2.819 7.454 5.583 0.561  3.373  0.519  H2  A1MAF 18 
A1MAF H3  H3  H 0 1 N N N N N N 5.602 8.699 2.607 3.976  1.355  -1.544 H3  A1MAF 19 
A1MAF H4  H4  H 0 1 N N N N N N 5.563 6.904 2.543 2.456  0.416  -1.997 H4  A1MAF 20 
A1MAF H5  H5  H 0 1 N N N N N N 6.770 1.844 6.747 -2.505 -2.977 0.521  H5  A1MAF 21 
A1MAF H6  H6  H 0 1 N N N N N N 7.598 4.880 2.846 1.811  -2.964 1.053  H6  A1MAF 22 
A1MAF H7  H7  H 0 1 N N N N N N 7.417 8.607 4.440 4.048  0.094  0.710  H7  A1MAF 23 
A1MAF H8  H8  H 0 1 N N N N N N 4.976 8.687 5.033 2.763  2.339  0.462  H8  A1MAF 24 
# 
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 
A1MAF O13 B12 SING N N 1  
A1MAF C15 C14 SING N N 2  
A1MAF C15 C16 SING N N 3  
A1MAF C14 B12 SING N N 4  
A1MAF C14 C16 SING N N 5  
A1MAF B12 O11 SING N N 6  
A1MAF C16 C09 SING N N 7  
A1MAF O11 C10 SING N N 8  
A1MAF O01 C02 DOUB N N 9  
A1MAF C09 C10 DOUB Y N 10 
A1MAF C09 C08 SING Y N 11 
A1MAF C10 C04 SING Y N 12 
A1MAF C08 C07 DOUB Y N 13 
A1MAF C04 C02 SING N N 14 
A1MAF C04 C05 DOUB Y N 15 
A1MAF C02 O03 SING N N 16 
A1MAF C07 C05 SING Y N 17 
A1MAF C05 F06 SING N N 18 
A1MAF C07 H1  SING N N 19 
A1MAF C08 H2  SING N N 20 
A1MAF C15 H3  SING N N 21 
A1MAF C15 H4  SING N N 22 
A1MAF O03 H5  SING N N 23 
A1MAF O13 H6  SING N N 24 
A1MAF C14 H7  SING N N 25 
A1MAF C16 H8  SING N N 26 
# 
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 
A1MAF InChI            InChI                1.06  "InChI=1S/C10H8BFO4/c12-7-2-1-4-5-3-6(5)11(15)16-9(4)8(7)10(13)14/h1-2,5-6,15H,3H2,(H,13,14)/t5-,6-/m0/s1" 
A1MAF InChIKey         InChI                1.06  KOHUFVUIYUCFNG-WDSKDSINSA-N                                                                                
A1MAF SMILES_CANONICAL CACTVS               3.385 "OB1Oc2c(ccc(F)c2C(O)=O)[C@@H]3C[C@H]13"                                                                   
A1MAF SMILES           CACTVS               3.385 "OB1Oc2c(ccc(F)c2C(O)=O)[CH]3C[CH]13"                                                                      
A1MAF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "B1([C@H]2C[C@H]2c3ccc(c(c3O1)C(=O)O)F)O"                                                                  
A1MAF SMILES           "OpenEye OEToolkits" 2.0.7 "B1(C2CC2c3ccc(c(c3O1)C(=O)O)F)O"                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1MAF 
_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        "(1~{a}~{S},7~{b}~{R})-5-fluoranyl-2-oxidanyl-1~{a},7~{b}-dihydro-1~{H}-cyclopropa[c][1,2]benzoxaborinine-4-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 
A1MAF "Create component" 2025-06-17 PDBJ 
A1MAF "Initial release"  2025-10-08 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1MAF 
_pdbx_chem_comp_synonyms.name         "(1R,2S)-Xeruborbactam disodium" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1MAF 
_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               B12 
_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      ? 
# 
