data_A1EKS
# 
_chem_comp.id                                    A1EKS 
_chem_comp.name                                  "[3-(bromomethyl)phenyl]boronic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H8 B Br O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-26 
_chem_comp.pdbx_modified_date                    2025-11-21 
_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                        214.852 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EKS 
_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        9LNY 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1EKS B01 B1  B  0 1 N N N N N N 30.407 4.729 50.558 3.229  0.787  -0.056 B01 A1EKS 1  
A1EKS C01 C1  C  0 1 N N N N N N 28.052 7.801 53.359 -1.588 -0.190 1.179  C01 A1EKS 2  
A1EKS C02 C2  C  0 1 Y N N N N N 28.811 7.721 52.060 -0.259 -0.661 0.647  C02 A1EKS 3  
A1EKS C03 C3  C  0 1 Y N N N N N 29.277 6.471 51.755 0.796  0.223  0.550  C03 A1EKS 4  
A1EKS C04 C4  C  0 1 Y N N N N N 30.023 6.250 50.614 2.025  -0.214 0.058  C04 A1EKS 5  
A1EKS C05 C5  C  0 1 Y N N N N N 30.339 7.268 49.685 2.180  -1.543 -0.334 C05 A1EKS 6  
A1EKS C06 C6  C  0 1 Y N N N N N 29.862 8.564 49.977 1.118  -2.418 -0.233 C06 A1EKS 7  
A1EKS C07 C7  C  0 1 Y N N N N N 29.105 8.781 51.157 -0.098 -1.980 0.262  C07 A1EKS 8  
A1EKS O01 O1  O  0 1 N N N N N N 31.737 4.270 49.736 4.478  0.340  -0.563 O01 A1EKS 9  
A1EKS O02 O2  O  0 1 N N N N N N 30.031 3.999 51.978 3.068  2.140  0.344  O02 A1EKS 10 
A1EKS H1  H1  H  0 1 N N N N N N 28.077 8.862 53.647 -2.095 -1.018 1.675  H1  A1EKS 11 
A1EKS H2  H2  H  0 1 N N N N N N 27.020 7.512 53.113 -1.428 0.618  1.893  H2  A1EKS 12 
A1EKS H4  H4  H  0 1 N N N N N N 29.058 5.645 52.416 0.670  1.251  0.855  H4  A1EKS 13 
A1EKS H5  H5  H  0 1 N N N N N N 30.917 7.064 48.796 3.128  -1.885 -0.721 H5  A1EKS 14 
A1EKS H6  H6  H  0 1 N N N N N N 30.072 9.385 49.307 1.238  -3.447 -0.536 H6  A1EKS 15 
A1EKS H7  H7  H  0 1 N N N N N N 28.743 9.775 51.375 -0.926 -2.668 0.340  H7  A1EKS 16 
A1EKS H8  H8  H  0 1 N N N N N N 31.836 3.327 49.794 5.158  1.027  -0.595 H8  A1EKS 17 
A1EKS H9  H9  H  0 1 N N N N N N 29.233 4.378 52.328 3.864  2.679  0.237  H9  A1EKS 18 
A1EKS BR1 BR1 BR 0 0 N N N N N N 28.462 6.885 54.862 -2.697 0.460  -0.309 BR1 A1EKS 19 
# 
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 
A1EKS C05 C06 DOUB Y N 1  
A1EKS C05 C04 SING Y N 2  
A1EKS O01 B01 SING N N 3  
A1EKS C06 C07 SING Y N 4  
A1EKS B01 C04 SING N N 5  
A1EKS B01 O02 SING N N 6  
A1EKS C04 C03 DOUB Y N 7  
A1EKS C07 C02 DOUB Y N 8  
A1EKS C03 C02 SING Y N 9  
A1EKS C02 C01 SING N N 10 
A1EKS C01 H1  SING N N 11 
A1EKS C01 H2  SING N N 12 
A1EKS C03 H4  SING N N 13 
A1EKS C05 H5  SING N N 14 
A1EKS C06 H6  SING N N 15 
A1EKS C07 H7  SING N N 16 
A1EKS O01 H8  SING N N 17 
A1EKS O02 H9  SING N N 18 
A1EKS C01 BR1 SING N N 19 
# 
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 
A1EKS InChI            InChI                1.06  "InChI=1S/C7H8BBrO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4,10-11H,5H2" 
A1EKS InChIKey         InChI                1.06  ATRFDLFMCLYROQ-UHFFFAOYSA-N                                     
A1EKS SMILES_CANONICAL CACTVS               3.385 "OB(O)c1cccc(CBr)c1"                                            
A1EKS SMILES           CACTVS               3.385 "OB(O)c1cccc(CBr)c1"                                            
A1EKS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "B(c1cccc(c1)CBr)(O)O"                                          
A1EKS SMILES           "OpenEye OEToolkits" 2.0.7 "B(c1cccc(c1)CBr)(O)O"                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1EKS 
_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        "[3-(bromomethyl)phenyl]boronic 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 
A1EKS "Create component" 2025-01-26 PDBC 
A1EKS "Initial release"  2025-11-26 RCSB 
# 
