data_A1EKC
# 
_chem_comp.id                                    A1EKC 
_chem_comp.name                                  "(3~{R})-3-[(3~{R})-4-fluoranyl-1-oxidanyl-3~{H}-2,1-benzoxaborol-3-yl]-2-methylidene-butanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H12 B F O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-19 
_chem_comp.pdbx_modified_date                    2025-12-26 
_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                        250.031 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EKC 
_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        9L7A 
_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 
A1EKC C10  C1  C 0 1 Y N N N N N -16.104 -11.962 127.943 3.301  0.196  -0.570 C10  A1EKC 1  
A1EKC C11  C2  C 0 1 Y N N N N N -15.770 -11.147 126.902 2.292  0.815  0.151  C11  A1EKC 2  
A1EKC C14  C3  C 0 1 N N N N N N -15.914 -6.871  124.653 -1.196 1.123  -0.813 C14  A1EKC 3  
A1EKC C13  C4  C 0 1 Y N N N N N -15.609 -9.807  127.136 1.172  0.099  0.528  C13  A1EKC 4  
A1EKC C15  C5  C 0 1 N N N N N N -15.139 -6.938  123.655 -0.621 1.651  -1.891 C15  A1EKC 5  
A1EKC C16  C6  C 0 1 N N N N N N -16.444 -5.532  125.048 -2.216 0.076  -0.962 C16  A1EKC 6  
A1EKC C01  C7  C 0 1 N N N N N N -16.962 -9.193  124.570 -2.054 1.988  1.347  C01  A1EKC 7  
A1EKC C02  C8  C 0 1 N N R N N N -16.373 -8.112  125.471 -0.800 1.599  0.562  C02  A1EKC 8  
A1EKC C03  C9  C 0 1 N N R N N N -15.227 -8.669  126.217 -0.065 0.477  1.297  C03  A1EKC 9  
A1EKC O04  O1  O 0 1 N N N N N N -14.824 -7.584  127.094 -0.919 -0.660 1.409  O04  A1EKC 10 
A1EKC B05  B1  B 0 1 N N N N N N -15.444 -7.808  128.327 -0.304 -1.760 0.752  B05  A1EKC 11 
A1EKC O06  O2  O 0 1 N N N N N N -16.341 -6.847  128.603 -0.829 -3.074 0.635  O06  A1EKC 12 
A1EKC C07  C10 C 0 1 Y N N N N N -15.695 -9.340  128.366 1.066  -1.248 0.180  C07  A1EKC 13 
A1EKC C08  C11 C 0 1 Y N N N N N -16.044 -10.160 129.412 2.081  -1.865 -0.542 C08  A1EKC 14 
A1EKC C09  C12 C 0 1 Y N N N N N -16.226 -11.469 129.189 3.196  -1.139 -0.915 C09  A1EKC 15 
A1EKC F12  F1  F 0 1 N N N N N N -15.648 -11.571 125.640 2.402  2.120  0.484  F12  A1EKC 16 
A1EKC O17  O3  O 0 1 N N N N N N -17.090 -5.463  126.061 -2.886 -0.371 0.118  O17  A1EKC 17 
A1EKC O18  O4  O 0 1 N N N N N N -16.222 -4.560  124.328 -2.455 -0.387 -2.060 O18  A1EKC 18 
A1EKC H101 H1  H 0 0 N N N N N N -16.272 -13.014 127.766 4.173  0.761  -0.867 H101 A1EKC 19 
A1EKC H151 H2  H 0 0 N N N N N N -14.759 -7.895  123.330 0.129  2.421  -1.781 H151 A1EKC 20 
A1EKC H152 H3  H 0 0 N N N N N N -14.857 -6.038  123.129 -0.905 1.310  -2.875 H152 A1EKC 21 
A1EKC H013 H4  H 0 0 N N N N N N -17.274 -10.052 125.183 -1.763 2.451  2.290  H013 A1EKC 22 
A1EKC H012 H5  H 0 0 N N N N N N -17.834 -8.789  124.034 -2.645 2.693  0.763  H012 A1EKC 23 
A1EKC H011 H6  H 0 0 N N N N N N -16.203 -9.518  123.843 -2.648 1.096  1.549  H011 A1EKC 24 
A1EKC H021 H7  H 0 0 N N N N N N -17.147 -7.788  126.183 -0.145 2.466  0.471  H021 A1EKC 25 
A1EKC H031 H8  H 0 0 N N N N N N -14.414 -8.969  125.539 0.217  0.819  2.293  H031 A1EKC 26 
A1EKC H061 H9  H 0 0 N N N N N N -16.359 -6.217  127.892 -1.692 -3.192 1.057  H061 A1EKC 27 
A1EKC H081 H10 H 0 0 N N N N N N -16.170 -9.753  130.405 1.998  -2.907 -0.811 H081 A1EKC 28 
A1EKC H091 H11 H 0 0 N N N N N N -16.470 -12.128 130.009 3.984  -1.614 -1.480 H091 A1EKC 29 
A1EKC H1   H12 H 0 1 N N N N N N -17.379 -4.568  126.192 -3.548 -1.061 -0.030 H1   A1EKC 30 
# 
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 
A1EKC C15 C14  DOUB N N 1  
A1EKC O18 C16  DOUB N N 2  
A1EKC C01 C02  SING N N 3  
A1EKC C14 C16  SING N N 4  
A1EKC C14 C02  SING N N 5  
A1EKC C16 O17  SING N N 6  
A1EKC C02 C03  SING N N 7  
A1EKC F12 C11  SING N N 8  
A1EKC C03 O04  SING N N 9  
A1EKC C03 C13  SING N N 10 
A1EKC C11 C13  DOUB Y N 11 
A1EKC C11 C10  SING Y N 12 
A1EKC O04 B05  SING N N 13 
A1EKC C13 C07  SING Y N 14 
A1EKC C10 C09  DOUB Y N 15 
A1EKC B05 C07  SING N N 16 
A1EKC B05 O06  SING N N 17 
A1EKC C07 C08  DOUB Y N 18 
A1EKC C09 C08  SING Y N 19 
A1EKC C10 H101 SING N N 20 
A1EKC C15 H151 SING N N 21 
A1EKC C15 H152 SING N N 22 
A1EKC C01 H013 SING N N 23 
A1EKC C01 H012 SING N N 24 
A1EKC C01 H011 SING N N 25 
A1EKC C02 H021 SING N N 26 
A1EKC C03 H031 SING N N 27 
A1EKC O06 H061 SING N N 28 
A1EKC C08 H081 SING N N 29 
A1EKC C09 H091 SING N N 30 
A1EKC O17 H1   SING N N 31 
# 
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 
A1EKC InChI            InChI                1.06  "InChI=1S/C12H12BFO4/c1-6(7(2)12(15)16)11-10-8(13(17)18-11)4-3-5-9(10)14/h3-6,11,17H,2H2,1H3,(H,15,16)/t6-,11-/m1/s1" 
A1EKC InChIKey         InChI                1.06  ZCBYIGIEBWTKJG-KSBSHMNSSA-N                                                                                           
A1EKC SMILES_CANONICAL CACTVS               3.385 "C[C@@H]([C@H]1OB(O)c2cccc(F)c12)C(=C)C(O)=O"                                                                         
A1EKC SMILES           CACTVS               3.385 "C[CH]([CH]1OB(O)c2cccc(F)c12)C(=C)C(O)=O"                                                                            
A1EKC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "B1(c2cccc(c2[C@H](O1)[C@H](C)C(=C)C(=O)O)F)O"                                                                        
A1EKC SMILES           "OpenEye OEToolkits" 2.0.7 "B1(c2cccc(c2C(O1)C(C)C(=C)C(=O)O)F)O"                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1EKC 
_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~{R})-3-[(3~{R})-4-fluoranyl-1-oxidanyl-3~{H}-2,1-benzoxaborol-3-yl]-2-methylidene-butanoic 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 
A1EKC "Create component" 2025-01-19 PDBC 
A1EKC "Initial release"  2025-12-31 RCSB 
# 
