data_A1EJI
# 
_chem_comp.id                                    A1EJI 
_chem_comp.name                                  "(3~{R})-3-[(9~{R})-7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-9-yl]-2-methylidene-butanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H14 B O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -1 
_chem_comp.pdbx_initial_date                     2025-01-15 
_chem_comp.pdbx_modified_date                    2025-12-26 
_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                        249.048 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EJI 
_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        9L7F 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1EJI C13  C1  C 0  1 Y N N N N N 77.051 -8.677  61.281 1.088  0.556  0.668  C13  A1EJI 1  
A1EJI C16  C2  C 0  1 N N N N N N 80.304 -5.358  61.442 -2.214 0.201  -0.984 C16  A1EJI 2  
A1EJI C15  C3  C 0  1 N N N N N N 78.518 -4.405  60.115 -1.448 2.465  -0.568 C15  A1EJI 3  
A1EJI C11  C4  C 0  1 Y N N N N N 75.369 -10.033 62.331 2.789  2.086  -0.019 C11  A1EJI 4  
A1EJI C12  C5  C 0  1 Y N N N N N 75.750 -8.889  61.691 1.657  1.810  0.726  C12  A1EJI 5  
A1EJI C10  C6  C 0  1 Y N N N N N 76.268 -11.011 62.602 3.348  1.108  -0.820 C10  A1EJI 6  
A1EJI C14  C7  C 0  1 N N N N N N 78.872 -5.331  60.955 -1.647 1.234  -0.105 C14  A1EJI 7  
A1EJI C01  C8  C 0  1 N N N N N N 76.550 -5.674  61.734 -2.496 0.248  2.006  C01  A1EJI 8  
A1EJI C02  C9  C 0  1 N N R N N N 77.863 -6.356  61.477 -1.292 0.897  1.320  C02  A1EJI 9  
A1EJI C03  C10 C 0  1 N N R N N N 77.689 -7.519  60.574 -0.111 -0.075 1.336  C03  A1EJI 10 
A1EJI O04  O1  O 0  1 N N N N N N 78.991 -7.954  60.188 -0.430 -1.251 0.573  O04  A1EJI 11 
A1EJI B05  B1  B -1 1 N N N N N N 79.293 -9.069  60.953 0.760  -1.694 0.040  B05  A1EJI 12 
A1EJI O06  O2  O 0  1 N N N N N N 80.118 -10.113 60.013 1.361  -2.573 0.897  O06  A1EJI 13 
A1EJI O07  O3  O 0  1 N N N N N N 80.420 -8.787  62.085 0.541  -2.287 -1.172 O07  A1EJI 14 
A1EJI C08  C11 C 0  1 Y N N N N N 77.959 -9.596  61.542 1.648  -0.425 -0.137 C08  A1EJI 15 
A1EJI C09  C12 C 0  1 Y N N N N N 77.574 -10.778 62.220 2.776  -0.151 -0.879 C09  A1EJI 16 
A1EJI O17  O4  O 0  1 N N N N N N 80.677 -6.059  62.393 -2.530 -1.010 -0.484 O17  A1EJI 17 
A1EJI O18  O5  O 0  1 N N N N N N 81.130 -4.657  60.871 -2.396 0.439  -2.162 O18  A1EJI 18 
A1EJI H152 H1  H 0  0 N N N N N N 77.495 -4.349  59.773 -1.032 3.224  0.078  H152 A1EJI 19 
A1EJI H151 H2  H 0  0 N N N N N N 79.247 -3.691  59.759 -1.703 2.706  -1.589 H151 A1EJI 20 
A1EJI H111 H3  H 0  0 N N N N N N 74.338 -10.161 62.625 3.237  3.068  0.025  H111 A1EJI 21 
A1EJI H121 H4  H 0  0 N N N N N N 75.010 -8.126  61.499 1.220  2.574  1.352  H121 A1EJI 22 
A1EJI H101 H5  H 0  0 N N N N N N 75.977 -11.928 63.093 4.233  1.326  -1.400 H101 A1EJI 23 
A1EJI H011 H6  H 0  0 N N N N N N 76.707 -4.817  62.405 -2.284 0.122  3.068  H011 A1EJI 24 
A1EJI H012 H7  H 0  0 N N N N N N 76.127 -5.321  60.782 -3.371 0.886  1.884  H012 A1EJI 25 
A1EJI H013 H8  H 0  0 N N N N N N 75.854 -6.384  62.203 -2.689 -0.725 1.556  H013 A1EJI 26 
A1EJI H021 H9  H 0  0 N N N N N N 78.241 -6.728  62.441 -1.019 1.809  1.851  H021 A1EJI 27 
A1EJI H031 H10 H 0  0 N N N N N N 77.089 -7.235  59.697 0.134  -0.348 2.362  H031 A1EJI 28 
A1EJI H061 H11 H 0  0 N N N N N N 80.337 -10.888 60.517 0.841  -3.370 1.072  H061 A1EJI 29 
A1EJI H071 H12 H 0  0 N N N N N N 80.078 -8.176  62.727 -0.032 -3.065 -1.131 H071 A1EJI 30 
A1EJI H091 H13 H 0  0 N N N N N N 78.325 -11.520 62.445 3.212  -0.915 -1.505 H091 A1EJI 31 
A1EJI H1   H14 H 0  1 N N N N N N 81.607 -5.931  62.536 -2.900 -1.657 -1.101 H1   A1EJI 32 
# 
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 
A1EJI O06 B05  SING N N 1  
A1EJI C15 C14  DOUB N N 2  
A1EJI O04 C03  SING N N 3  
A1EJI O04 B05  SING N N 4  
A1EJI C03 C13  SING N N 5  
A1EJI C03 C02  SING N N 6  
A1EJI O18 C16  DOUB N N 7  
A1EJI B05 C08  SING N N 8  
A1EJI B05 O07  SING N N 9  
A1EJI C14 C16  SING N N 10 
A1EJI C14 C02  SING N N 11 
A1EJI C13 C08  DOUB Y N 12 
A1EJI C13 C12  SING Y N 13 
A1EJI C16 O17  SING N N 14 
A1EJI C02 C01  SING N N 15 
A1EJI C08 C09  SING Y N 16 
A1EJI C12 C11  DOUB Y N 17 
A1EJI C09 C10  DOUB Y N 18 
A1EJI C11 C10  SING Y N 19 
A1EJI C15 H152 SING N N 20 
A1EJI C15 H151 SING N N 21 
A1EJI C11 H111 SING N N 22 
A1EJI C12 H121 SING N N 23 
A1EJI C10 H101 SING N N 24 
A1EJI C01 H011 SING N N 25 
A1EJI C01 H012 SING N N 26 
A1EJI C01 H013 SING N N 27 
A1EJI C02 H021 SING N N 28 
A1EJI C03 H031 SING N N 29 
A1EJI O06 H061 SING N N 30 
A1EJI O07 H071 SING N N 31 
A1EJI C09 H091 SING N N 32 
A1EJI O17 H1   SING N N 33 
# 
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 
A1EJI InChI            InChI                1.06  "InChI=1S/C12H14BO5/c1-7(8(2)12(14)15)11-9-5-3-4-6-10(9)13(16,17)18-11/h3-7,11,16-17H,2H2,1H3,(H,14,15)/q-1/t7-,11-/m1/s1" 
A1EJI InChIKey         InChI                1.06  UMWWMWYMIMKAJG-RDDDGLTNSA-N                                                                                                
A1EJI SMILES_CANONICAL CACTVS               3.385 "C[C@@H]([C@H]1O[B-](O)(O)c2ccccc12)C(=C)C(O)=O"                                                                           
A1EJI SMILES           CACTVS               3.385 "C[CH]([CH]1O[B-](O)(O)c2ccccc12)C(=C)C(O)=O"                                                                              
A1EJI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[B-]1(c2ccccc2[C@H](O1)[C@H](C)C(=C)C(=O)O)(O)O"                                                                          
A1EJI SMILES           "OpenEye OEToolkits" 2.0.7 "[B-]1(c2ccccc2C(O1)C(C)C(=C)C(=O)O)(O)O"                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1EJI 
_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})-3-[(9~{R})-7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-9-yl]-2-methylidene-butanoic 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 
A1EJI "Create component" 2025-01-15 PDBC 
A1EJI "Initial release"  2025-12-31 RCSB 
# 
