data_A1IKR
# 
_chem_comp.id                                    A1IKR 
_chem_comp.name                                  "tris(oxidanyl)-[(~{E})-2-phenylethenyl]boron" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H10 B O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-12 
_chem_comp.pdbx_modified_date                    2024-11-01 
_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                        164.974 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IKR 
_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        9GFX 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IKR C1  C1  C 0 1 Y N N N N N -4.483 4.591  14.601 1.237  0.259  -0.009 C1  A1IKR 1  
A1IKR C2  C2  C 0 1 Y N N N N N -5.087 5.649  13.914 2.185  1.282  -0.034 C2  A1IKR 2  
A1IKR C3  C3  C 0 1 Y N N N N N -4.328 6.663  13.315 3.530  0.973  -0.022 C3  A1IKR 3  
A1IKR C4  C4  C 0 1 Y N N N N N -2.927 6.621  13.361 3.939  -0.348 0.014  C4  A1IKR 4  
A1IKR C5  C5  C 0 1 Y N N N N N -2.308 5.588  14.017 3.004  -1.367 0.039  C5  A1IKR 5  
A1IKR C6  C6  C 0 1 Y N N N N N -3.099 4.561  14.593 1.656  -1.072 0.033  C6  A1IKR 6  
A1IKR C7  C7  C 0 1 N N N N N N -5.277 3.514  15.229 -0.205 0.582  -0.021 C7  A1IKR 7  
A1IKR C8  C8  C 0 1 N N N N N N -4.827 2.412  15.861 -1.103 -0.392 0.002  C8  A1IKR 8  
A1IKR B1  B1  B 0 1 N N N N N N -5.656 1.291  16.648 -2.621 -0.052 -0.010 B1  A1IKR 9  
A1IKR O1  O1  O 0 1 N N N N N N -5.265 -0.057 16.200 -3.210 -0.551 1.118  O1  A1IKR 10 
A1IKR O2  O2  O 0 1 N N N N N N -5.383 1.358  18.067 -2.783 1.305  -0.047 O2  A1IKR 11 
A1IKR O3  O3  O 0 1 N N N N N N -7.115 1.436  16.539 -3.204 -0.610 -1.114 O3  A1IKR 12 
A1IKR H1  H1  H 0 1 N N N N N N -6.164 5.685  13.844 1.867  2.314  -0.063 H1  A1IKR 13 
A1IKR H2  H2  H 0 1 N N N N N N -4.825 7.481  12.815 4.265  1.764  -0.041 H2  A1IKR 14 
A1IKR H3  H3  H 0 1 N N N N N N -2.342 7.394  12.885 4.993  -0.585 0.023  H3  A1IKR 15 
A1IKR H4  H4  H 0 1 N N N N N N -1.231 5.557  14.094 3.330  -2.397 0.067  H4  A1IKR 16 
A1IKR H5  H5  H 0 1 N N N N N N -2.599 3.718  15.046 0.928  -1.868 0.053  H5  A1IKR 17 
A1IKR H6  H6  H 0 1 N N N N N N -6.350 3.624  15.175 -0.527 1.613  -0.049 H6  A1IKR 18 
A1IKR H7  H7  H 0 1 N N N N N N -3.758 2.264  15.833 -0.781 -1.423 0.031  H7  A1IKR 19 
A1IKR H8  H8  H 0 1 N N N N N N -5.766 -0.708 16.677 -4.159 -0.375 1.177  H8  A1IKR 20 
A1IKR H9  H9  H 0 1 N N N N N N -5.882 0.687  18.518 -2.394 1.768  0.707  H9  A1IKR 21 
A1IKR H10 H10 H 0 1 N N N N N N -7.540 0.741  17.027 -3.128 -1.573 -1.154 H10 A1IKR 22 
# 
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 
A1IKR C3 C4  DOUB Y N 1  
A1IKR C3 C2  SING Y N 2  
A1IKR C4 C5  SING Y N 3  
A1IKR C2 C1  DOUB Y N 4  
A1IKR C5 C6  DOUB Y N 5  
A1IKR C6 C1  SING Y N 6  
A1IKR C1 C7  SING N N 7  
A1IKR C7 C8  DOUB N E 8  
A1IKR C8 B1  SING N N 9  
A1IKR O1 B1  SING N N 10 
A1IKR O3 B1  SING N N 11 
A1IKR B1 O2  SING N N 12 
A1IKR C2 H1  SING N N 13 
A1IKR C3 H2  SING N N 14 
A1IKR C4 H3  SING N N 15 
A1IKR C5 H4  SING N N 16 
A1IKR C6 H5  SING N N 17 
A1IKR C7 H6  SING N N 18 
A1IKR C8 H7  SING N N 19 
A1IKR O1 H8  SING N N 20 
A1IKR O2 H9  SING N N 21 
A1IKR O3 H10 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 
A1IKR InChI            InChI                1.06  "InChI=1S/C8H10BO3/c10-9(11,12)7-6-8-4-2-1-3-5-8/h1-7,10-12H/b7-6+" 
A1IKR InChIKey         InChI                1.06  GARKQUWSHKJXJF-VOTSOKGWSA-N                                         
A1IKR SMILES_CANONICAL CACTVS               3.385 "O[B](O)(O)/C=C/c1ccccc1"                                           
A1IKR SMILES           CACTVS               3.385 "O[B](O)(O)C=Cc1ccccc1"                                             
A1IKR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "B(/C=C/c1ccccc1)(O)(O)O"                                           
A1IKR SMILES           "OpenEye OEToolkits" 2.0.7 "B(C=Cc1ccccc1)(O)(O)O"                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1IKR 
_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        "tris(oxidanyl)-[(~{E})-2-phenylethenyl]boron" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IKR "Create component" 2024-08-12 PDBE 
A1IKR "Initial release"  2024-11-06 RCSB 
# 
