data_A1IKU
# 
_chem_comp.id                                    A1IKU 
_chem_comp.name                                  "(4-methylphenyl)-tris(oxidanyl)boron" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 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                     2024-08-13 
_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                        152.963 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IKU 
_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        9GFV 
_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 
A1IKU C2  C1  C 0 1 Y N N N N N -3.901 2.749  15.476 -0.366 1.200  0.033  C2  A1IKU 1  
A1IKU C4  C2  C 0 1 Y N N N N N -4.191 4.958  14.535 -2.434 -0.007 -0.005 C4  A1IKU 2  
A1IKU C5  C3  C 0 1 Y N N N N N -5.553 4.823  14.789 -1.736 -1.201 -0.038 C5  A1IKU 3  
A1IKU C6  C4  C 0 1 Y N N N N N -6.055 3.706  15.449 -0.354 -1.193 -0.040 C6  A1IKU 4  
A1IKU C1  C5  C 0 1 Y N N N N N -5.260 2.593  15.814 0.331  0.007  0.001  C1  A1IKU 5  
A1IKU C3  C6  C 0 1 Y N N N N N -3.398 3.865  14.843 -1.749 1.193  0.030  C3  A1IKU 6  
A1IKU C7  C7  C 0 1 N N N N N N -3.624 6.155  13.810 -3.941 -0.015 -0.002 C7  A1IKU 7  
A1IKU B1  B1  B 0 1 N N N N N N -5.819 1.269  16.605 1.887  0.014  0.010  B1  A1IKU 8  
A1IKU O1  O1  O 0 1 N N N N N N -5.243 -0.010 16.093 2.341  1.152  -0.598 O1  A1IKU 9  
A1IKU O2  O2  O 0 1 N N N N N N -5.417 1.337  18.032 2.335  -0.022 1.301  O2  A1IKU 10 
A1IKU O3  O3  O 0 1 N N N N N N -7.299 1.270  16.566 2.352  -1.079 -0.665 O3  A1IKU 11 
A1IKU H1  H1  H 0 1 N N N N N N -3.217 1.951  15.726 0.169  2.137  0.064  H1  A1IKU 12 
A1IKU H2  H2  H 0 1 N N N N N N -6.232 5.599  14.468 -2.271 -2.138 -0.065 H2  A1IKU 13 
A1IKU H3  H3  H 0 1 N N N N N N -7.106 3.687  15.696 0.191  -2.125 -0.065 H3  A1IKU 14 
A1IKU H4  H4  H 0 1 N N N N N N -2.351 3.888  14.578 -2.293 2.125  0.055  H4  A1IKU 15 
A1IKU H5  H5  H 0 1 N N N N N N -3.302 6.909  14.543 -4.302 -0.044 1.026  H5  A1IKU 16 
A1IKU H6  H6  H 0 1 N N N N N N -2.762 5.841  13.203 -4.310 0.886  -0.492 H6  A1IKU 17 
A1IKU H7  H7  H 0 1 N N N N N N -4.396 6.586  13.155 -4.300 -0.893 -0.538 H7  A1IKU 18 
A1IKU H8  H8  H 0 1 N N N N N N -5.601 -0.739 16.586 2.060  1.245  -1.519 H8  A1IKU 19 
A1IKU H9  H9  H 0 1 N N N N N N -5.741 0.570  18.490 2.051  -0.804 1.794  H9  A1IKU 20 
A1IKU H10 H10 H 0 1 N N N N N N -7.629 0.505  17.023 3.317  -1.139 -0.700 H10 A1IKU 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 
A1IKU C7 C4  SING N N 1  
A1IKU C4 C5  DOUB Y N 2  
A1IKU C4 C3  SING Y N 3  
A1IKU C5 C6  SING Y N 4  
A1IKU C3 C2  DOUB Y N 5  
A1IKU C6 C1  DOUB Y N 6  
A1IKU C2 C1  SING Y N 7  
A1IKU C1 B1  SING N N 8  
A1IKU O1 B1  SING N N 9  
A1IKU O3 B1  SING N N 10 
A1IKU B1 O2  SING N N 11 
A1IKU C2 H1  SING N N 12 
A1IKU C5 H2  SING N N 13 
A1IKU C6 H3  SING N N 14 
A1IKU C3 H4  SING N N 15 
A1IKU C7 H5  SING N N 16 
A1IKU C7 H6  SING N N 17 
A1IKU C7 H7  SING N N 18 
A1IKU O1 H8  SING N N 19 
A1IKU O2 H9  SING N N 20 
A1IKU O3 H10 SING N N 21 
# 
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 
A1IKU InChI            InChI                1.06  "InChI=1S/C7H10BO3/c1-6-2-4-7(5-3-6)8(9,10)11/h2-5,9-11H,1H3" 
A1IKU InChIKey         InChI                1.06  BBVYZRUHVNLQBZ-UHFFFAOYSA-N                                   
A1IKU SMILES_CANONICAL CACTVS               3.385 "Cc1ccc(cc1)[B](O)(O)O"                                       
A1IKU SMILES           CACTVS               3.385 "Cc1ccc(cc1)[B](O)(O)O"                                       
A1IKU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "B(c1ccc(cc1)C)(O)(O)O"                                       
A1IKU SMILES           "OpenEye OEToolkits" 2.0.7 "B(c1ccc(cc1)C)(O)(O)O"                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1IKU 
_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        "(4-methylphenyl)-tris(oxidanyl)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 
A1IKU "Create component" 2024-08-14 PDBE 
A1IKU "Initial release"  2024-11-06 RCSB 
# 
