data_A1JLW
# 
_chem_comp.id                                    A1JLW 
_chem_comp.name                                  "2-[(9~{R})-8-oxa-7-boranidabicyclo[4.3.0]nona-1,3,5-trien-9-yl]ethanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H8 B O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -1 
_chem_comp.pdbx_initial_date                     2025-07-30 
_chem_comp.pdbx_modified_date                    2025-09-12 
_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                        174.969 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JLW 
_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   Y 
_chem_comp.pdbx_model_coordinates_db_code        9S5K 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1JLW B11  B1 B -1 1 N N N N N N -15.623 8.207 84.587 ? ? ? B11  A1JLW 1  
A1JLW C02  C1 C 0  1 N N N N N N -17.098 3.574 84.273 ? ? ? C02  A1JLW 2  
A1JLW C03  C2 C 0  1 N N N N N N -16.103 4.648 84.491 ? ? ? C03  A1JLW 3  
A1JLW C04  C3 C 0  1 N N R N N N -16.692 5.980 84.925 ? ? ? C04  A1JLW 4  
A1JLW C05  C4 C 0  1 Y N N N N N -17.490 6.738 83.846 ? ? ? C05  A1JLW 5  
A1JLW C06  C5 C 0  1 Y N N N N N -18.637 6.326 83.130 ? ? ? C06  A1JLW 6  
A1JLW C07  C6 C 0  1 Y N N N N N -19.187 7.236 82.183 ? ? ? C07  A1JLW 7  
A1JLW C08  C7 C 0  1 Y N N N N N -18.629 8.462 81.975 ? ? ? C08  A1JLW 8  
A1JLW C09  C8 C 0  1 Y N N N N N -17.474 8.876 82.695 ? ? ? C09  A1JLW 9  
A1JLW C10  C9 C 0  1 Y N N N N N -16.901 7.979 83.633 ? ? ? C10  A1JLW 10 
A1JLW O01  O1 O 0  1 N N N N N N -17.921 3.203 85.250 ? ? ? O01  A1JLW 11 
A1JLW O12  O2 O 0  1 N N N N N N -15.676 6.898 85.361 ? ? ? O12  A1JLW 12 
A1JLW O15  O3 O 0  1 N N N N N N -17.262 2.933 83.168 ? ? ? O15  A1JLW 13 
A1JLW H031 H2 H 0  0 N N N N N N -15.557 4.805 83.549 ? ? ? H031 A1JLW 14 
A1JLW H032 H3 H 0  0 N N N N N N -15.402 4.313 85.270 ? ? ? H032 A1JLW 15 
A1JLW H041 H4 H 0  0 N N N N N N -17.376 5.785 85.764 ? ? ? H041 A1JLW 16 
A1JLW H061 H5 H 0  0 N N N N N N -19.081 5.355 83.295 ? ? ? H061 A1JLW 17 
A1JLW H071 H6 H 0  0 N N N N N N -20.062 6.949 81.619 ? ? ? H071 A1JLW 18 
A1JLW H081 H7 H 0  0 N N N N N N -19.071 9.131 81.251 ? ? ? H081 A1JLW 19 
A1JLW H091 H8 H 0  0 N N N N N N -17.043 9.852 82.531 ? ? ? H091 A1JLW 20 
A1JLW H1   H9 H 0  1 N N N N N N -17.962 2.299 83.270 ? ? ? H1   A1JLW 21 
# 
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 
A1JLW C02 O01  DOUB N N 1  
A1JLW C04 C03  SING N N 2  
A1JLW C05 C04  SING N N 3  
A1JLW C06 C05  DOUB Y N 4  
A1JLW C07 C06  SING Y N 5  
A1JLW C08 C07  DOUB Y N 6  
A1JLW C09 C08  SING Y N 7  
A1JLW C10 C09  DOUB Y N 8  
A1JLW B11 C10  SING N N 9  
A1JLW O12 B11  SING N N 10 
A1JLW C03 C02  SING N N 11 
A1JLW O15 C02  SING N N 12 
A1JLW C04 O12  SING N N 13 
A1JLW C05 C10  SING Y N 14 
A1JLW C03 H031 SING N N 15 
A1JLW C03 H032 SING N N 16 
A1JLW C04 H041 SING N N 17 
A1JLW C06 H061 SING N N 18 
A1JLW C07 H071 SING N N 19 
A1JLW C08 H081 SING N N 20 
A1JLW C09 H091 SING N N 21 
A1JLW O15 H1   SING N N 22 
# 
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 
A1JLW InChI            InChI                1.06  "InChI=1S/C9H10BO3/c11-9(12)5-8-6-3-1-2-4-7(6)10-13-8/h1-4,8H,5,10H2,(H,11,12)/q-1/t8-/m1/s1" 
A1JLW InChIKey         InChI                1.06  WSUGZMHWDLEWLO-MRVPVSSYSA-N                                                                   
A1JLW SMILES_CANONICAL CACTVS               3.385 "OC(=O)C[C@H]1O[B-]c2ccccc12"                                                                 
A1JLW SMILES           CACTVS               3.385 "OC(=O)C[CH]1O[B-]c2ccccc12"                                                                  
A1JLW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[B-]1c2ccccc2[C@H](O1)CC(=O)O"                                                               
A1JLW SMILES           "OpenEye OEToolkits" 2.0.7 "[B-]1c2ccccc2C(O1)CC(=O)O"                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1JLW 
_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-[(9~{R})-8-oxa-7-boranidabicyclo[4.3.0]nona-1,3,5-trien-9-yl]ethanoic 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 
A1JLW "Create component" 2025-07-30 PDBE 
A1JLW "Initial release"  2025-09-17 RCSB 
# 
loop_
_pdbx_chem_comp_pcm.pcm_id 
_pdbx_chem_comp_pcm.comp_id 
_pdbx_chem_comp_pcm.modified_residue_id 
_pdbx_chem_comp_pcm.type 
_pdbx_chem_comp_pcm.category 
_pdbx_chem_comp_pcm.position 
_pdbx_chem_comp_pcm.polypeptide_position 
_pdbx_chem_comp_pcm.comp_id_linking_atom 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession 
1 A1JLW SER None "Covalent chemical modification" "Amino-acid side chain" "Any position" B11 OG ? ? 
2 A1JLW TYR None "Covalent chemical modification" "Amino-acid side chain" "Any position" B11 OH ? ? 
# 
