data_A1IB7
# 
_chem_comp.id                                    A1IB7 
_chem_comp.name                                  "[2-[(1~{S})-1,3-bis(oxidanyl)-3-oxidanylidene-propyl]phenyl]-bis(oxidanyl)-$l^{4}-borane" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H12 B O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-20 
_chem_comp.pdbx_modified_date                    2025-05-23 
_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                        211.000 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IB7 
_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        9FBT 
_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 
A1IB7 C2  C1  C 0 1 Y N N N N N 14.229 9.676  22.178 -1.823 -0.211 0.182  C2  A1IB7 1  
A1IB7 C3  C2  C 0 1 Y N N N N N 13.714 8.954  23.265 -3.064 0.396  0.178  C3  A1IB7 2  
A1IB7 C4  C3  C 0 1 Y N N N N N 14.466 7.995  23.916 -3.162 1.770  0.050  C4  A1IB7 3  
A1IB7 C5  C4  C 0 1 Y N N N N N 15.761 7.734  23.506 -2.017 2.535  -0.074 C5  A1IB7 4  
A1IB7 C6  C5  C 0 1 Y N N N N N 16.315 8.426  22.436 -0.775 1.927  -0.069 C6  A1IB7 5  
A1IB7 C7  C6  C 0 1 Y N N N N N 15.561 9.389  21.772 -0.678 0.554  0.058  C7  A1IB7 6  
A1IB7 C8  C7  C 0 1 N N S N N N 16.059 10.017 20.487 0.675  -0.108 0.062  C8  A1IB7 7  
A1IB7 C9  C8  C 0 1 N N N N N N 17.349 9.443  19.950 1.766  0.960  -0.046 C9  A1IB7 8  
A1IB7 C10 C9  C 0 1 N N N N N N 17.633 10.142 18.613 3.119  0.312  0.094  C10 A1IB7 9  
A1IB7 B1  B1  B 0 1 N N N N N N 13.361 10.798 21.336 -1.713 -1.756 0.333  B1  A1IB7 10 
A1IB7 O11 O1  O 0 1 N N N N N N 17.440 11.432 18.504 4.232  1.060  0.032  O11 A1IB7 11 
A1IB7 O12 O2  O 0 1 N N N N N N 17.990 9.420  17.696 3.203  -0.882 0.264  O12 A1IB7 12 
A1IB7 O13 O3  O 0 1 N N N N N N 16.130 11.408 20.555 0.772  -1.002 -1.049 O13 A1IB7 13 
A1IB7 O14 O4  O 0 1 N N N N N N 13.373 10.426 19.829 -1.590 -2.327 -0.903 O14 A1IB7 14 
A1IB7 O15 O5  O 0 1 N N N N N N 11.903 10.812 21.811 -0.616 -2.063 1.088  O15 A1IB7 15 
A1IB7 H3  H1  H 0 1 N N N N N N 12.707 9.152  23.601 -3.958 -0.202 0.275  H3  A1IB7 16 
A1IB7 H4  H2  H 0 1 N N N N N N 14.042 7.449  24.746 -4.132 2.244  0.046  H4  A1IB7 17 
A1IB7 H5  H3  H 0 1 N N N N N N 16.346 6.987  24.021 -2.093 3.607  -0.175 H5  A1IB7 18 
A1IB7 H6  H4  H 0 1 N N N N N N 17.327 8.217  22.121 0.119  2.525  -0.167 H6  A1IB7 19 
A1IB7 H8  H5  H 0 1 N N N N N N 15.296 9.777  19.732 0.804  -0.666 0.990  H8  A1IB7 20 
A1IB7 H9B H6  H 0 1 N N N N N N 18.170 9.634  20.657 1.698  1.452  -1.016 H9B A1IB7 21 
A1IB7 H9A H7  H 0 1 N N N N N N 17.244 8.359  19.794 1.632  1.697  0.746  H9A A1IB7 22 
A1IB7 H2  H8  H 0 1 N N N N N N 17.620 11.705 17.612 5.076  0.600  0.127  H2  A1IB7 23 
A1IB7 H13 H9  H 0 1 N N N N N N 16.447 11.750 19.727 0.667  -0.573 -1.909 H13 A1IB7 24 
A1IB7 H14 H10 H 0 1 N N N N N N 12.874 11.069 19.340 -2.335 -2.150 -1.494 H14 A1IB7 25 
A1IB7 H15 H11 H 0 1 N N N N N N 11.415 11.462 21.319 -0.629 -1.679 1.975  H15 A1IB7 26 
A1IB7 H1  H12 H 0 1 N N N N N N 13.862 11.876 21.498 -2.708 -2.180 0.876  H1  A1IB7 27 
# 
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 
A1IB7 B1  C2  SING N N 1  
A1IB7 C2  C3  DOUB Y N 2  
A1IB7 C3  C4  SING Y N 3  
A1IB7 C4  C5  DOUB Y N 4  
A1IB7 C5  C6  SING Y N 5  
A1IB7 C6  C7  DOUB Y N 6  
A1IB7 C7  C8  SING N N 7  
A1IB7 C8  C9  SING N N 8  
A1IB7 C9  C10 SING N N 9  
A1IB7 C10 O11 SING N N 10 
A1IB7 C10 O12 DOUB N N 11 
A1IB7 C8  O13 SING N N 12 
A1IB7 B1  O14 SING N N 13 
A1IB7 B1  O15 SING N N 14 
A1IB7 C7  C2  SING Y N 15 
A1IB7 C3  H3  SING N N 16 
A1IB7 C4  H4  SING N N 17 
A1IB7 C5  H5  SING N N 18 
A1IB7 C6  H6  SING N N 19 
A1IB7 C8  H8  SING N N 20 
A1IB7 C9  H9B SING N N 21 
A1IB7 C9  H9A SING N N 22 
A1IB7 O11 H2  SING N N 23 
A1IB7 O13 H13 SING N N 24 
A1IB7 O14 H14 SING N N 25 
A1IB7 O15 H15 SING N N 26 
A1IB7 B1  H1  SING N N 27 
# 
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 
A1IB7 InChI            InChI                1.06  "InChI=1S/C9H12BO5/c11-8(5-9(12)13)6-3-1-2-4-7(6)10(14)15/h1-4,8,10-11,14-15H,5H2,(H,12,13)/t8-/m0/s1" 
A1IB7 InChIKey         InChI                1.06  SFCLHBAJFJGXHL-QMMMGPOBSA-N                                                                            
A1IB7 SMILES_CANONICAL CACTVS               3.385 "O[BH](O)c1ccccc1[C@@H](O)CC(O)=O"                                                                     
A1IB7 SMILES           CACTVS               3.385 "O[BH](O)c1ccccc1[CH](O)CC(O)=O"                                                                       
A1IB7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[BH](c1ccccc1[C@H](CC(=O)O)O)(O)O"                                                                    
A1IB7 SMILES           "OpenEye OEToolkits" 2.0.7 "[BH](c1ccccc1C(CC(=O)O)O)(O)O"                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1IB7 
_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-[(1~{S})-1,3-bis(oxidanyl)-3-oxidanylidene-propyl]phenyl]-bis(oxidanyl)-$l^{4}-borane" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IB7 "Create component" 2024-05-20 PDBE 
A1IB7 "Modify PCM"       2024-09-27 PDBE 
A1IB7 "Initial release"  2025-05-28 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1IB7 
_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      ? 
# 
