data_A1H1U
# 
_chem_comp.id                                    A1H1U 
_chem_comp.name                                  "2-[(3~{R})-1-oxidanyl-3~{H}-2,1-benzoxaborol-3-yl]ethanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H9 B O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "4'-methylflavone" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-05 
_chem_comp.pdbx_modified_date                    2025-01-24 
_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                        191.976 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H1U 
_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        8RMA 
_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 
A1H1U B2  B1 B 0 1 N N N N N N -6.068 -3.288 13.129 0.656  -1.737 -0.018 B2  A1H1U 1  
A1H1U C10 C1 C 0 1 Y N N N N N -7.667 -0.774 10.884 1.415  1.868  0.357  C10 A1H1U 2  
A1H1U C11 C2 C 0 1 Y N N N N N -7.116 0.456  11.197 2.762  2.019  0.077  C11 A1H1U 3  
A1H1U C12 C3 C 0 1 Y N N N N N -6.159 0.558  12.196 3.533  0.921  -0.263 C12 A1H1U 4  
A1H1U C13 C4 C 0 1 Y N N N N N -5.751 -0.572 12.886 2.961  -0.334 -0.323 C13 A1H1U 5  
A1H1U C14 C5 C 0 1 Y N N N N N -6.290 -1.830 12.588 1.608  -0.489 -0.043 C14 A1H1U 6  
A1H1U C4  C6 C 0 1 N N R N N N -7.766 -3.308 11.399 -0.574 0.142  0.543  C4  A1H1U 7  
A1H1U C5  C7 C 0 1 N N N N N N -7.503 -3.848 10.006 -1.526 0.839  -0.432 C5  A1H1U 8  
A1H1U C6  C8 C 0 1 N N N N N N -7.753 -5.351 9.972  -2.947 0.455  -0.108 C6  A1H1U 9  
A1H1U C9  C9 C 0 1 Y N N N N N -7.254 -1.904 11.584 0.832  0.619  0.299  C9  A1H1U 10 
A1H1U O1  O1 O 0 1 N N N N N N -4.694 -3.786 12.661 1.018  -3.082 -0.297 O1  A1H1U 11 
A1H1U O3  O2 O 0 1 N N N N N N -7.076 -4.078 12.371 -0.636 -1.269 0.343  O3  A1H1U 12 
A1H1U O7  O3 O 0 1 N N N N N N -8.835 -5.739 10.457 -3.959 0.950  -0.838 O7  A1H1U 13 
A1H1U O8  O4 O 0 1 N N N N N N -6.881 -6.101 9.479  -3.175 -0.298 0.809  O8  A1H1U 14 
A1H1U H10 H1 H 0 1 N N N N N N -8.410 -0.856 10.105 0.819  2.730  0.621  H10 A1H1U 15 
A1H1U H11 H2 H 0 1 N N N N N N -7.432 1.339  10.662 3.214  2.999  0.123  H11 A1H1U 16 
A1H1U H12 H3 H 0 1 N N N N N N -5.731 1.520  12.436 4.583  1.046  -0.481 H12 A1H1U 17 
A1H1U H13 H4 H 0 1 N N N N N N -5.007 -0.482 13.664 3.561  -1.192 -0.589 H13 A1H1U 18 
A1H1U H4  H5 H 0 1 N N N N N N -8.849 -3.327 11.593 -0.866 0.378  1.567  H4  A1H1U 19 
A1H1U H5A H6 H 0 1 N N N N N N -8.174 -3.351 9.290  -1.412 1.919  -0.342 H5A A1H1U 20 
A1H1U H5B H7 H 0 1 N N N N N N -6.458 -3.647 9.729  -1.290 0.532  -1.451 H5B A1H1U 21 
A1H1U H1  H8 H 0 1 N N N N N N -4.809 -4.468 12.010 0.287  -3.710 -0.224 H1  A1H1U 22 
A1H1U H3  H9 H 0 1 N N N N N N -8.890 -6.685 10.393 -4.852 0.675  -0.592 H3  A1H1U 23 
# 
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 
A1H1U O1  B2  SING N N 1  
A1H1U B2  O3  SING N N 2  
A1H1U O3  C4  SING N N 3  
A1H1U C4  C5  SING N N 4  
A1H1U C5  C6  SING N N 5  
A1H1U C6  O7  SING N N 6  
A1H1U C6  O8  DOUB N N 7  
A1H1U C4  C9  SING N N 8  
A1H1U C9  C10 DOUB Y N 9  
A1H1U C10 C11 SING Y N 10 
A1H1U C11 C12 DOUB Y N 11 
A1H1U C12 C13 SING Y N 12 
A1H1U C13 C14 DOUB Y N 13 
A1H1U C14 B2  SING N N 14 
A1H1U C14 C9  SING Y N 15 
A1H1U C10 H10 SING N N 16 
A1H1U C11 H11 SING N N 17 
A1H1U C12 H12 SING N N 18 
A1H1U C13 H13 SING N N 19 
A1H1U C4  H4  SING N N 20 
A1H1U C5  H5A SING N N 21 
A1H1U C5  H5B SING N N 22 
A1H1U O1  H1  SING N N 23 
A1H1U O7  H3  SING N N 24 
# 
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 
A1H1U InChI            InChI                1.06  "InChI=1S/C9H9BO4/c11-9(12)5-8-6-3-1-2-4-7(6)10(13)14-8/h1-4,8,13H,5H2,(H,11,12)/t8-/m1/s1" 
A1H1U InChIKey         InChI                1.06  ZJBJWSMUEYQHQD-MRVPVSSYSA-N                                                                 
A1H1U SMILES_CANONICAL CACTVS               3.385 "OB1O[C@H](CC(O)=O)c2ccccc12"                                                               
A1H1U SMILES           CACTVS               3.385 "OB1O[CH](CC(O)=O)c2ccccc12"                                                                
A1H1U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "B1(c2ccccc2[C@H](O1)CC(=O)O)O"                                                             
A1H1U SMILES           "OpenEye OEToolkits" 2.0.7 "B1(c2ccccc2C(O1)CC(=O)O)O"                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1H1U 
_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-[(3~{R})-1-oxidanyl-3~{H}-2,1-benzoxaborol-3-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 
A1H1U "Create component" 2024-01-05 PDBE 
A1H1U "Modify PCM"       2024-09-27 PDBE 
A1H1U "Initial release"  2025-01-29 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1H1U 
_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               B2 
_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      ? 
# 
