data_A1EIQ
# 
_chem_comp.id                                    A1EIQ 
_chem_comp.name                                  "(3~{R})-3-[(3~{R})-6-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                     2024-12-27 
_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                     A1EIQ 
_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        9L77 
_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 
A1EIQ C18  C1  C 0 1 N N N N N N -15.118 -6.315  123.511 -3.180 -0.635 -1.789 C18  A1EIQ 1  
A1EIQ C15  C2  C 0 1 N N N N N N -16.456 -4.915  124.918 -3.535 0.333  0.408  C15  A1EIQ 2  
A1EIQ C10  C3  C 0 1 Y N N N N N -15.697 -8.741  128.191 1.725  -0.767 0.130  C10  A1EIQ 3  
A1EIQ C14  C4  C 0 1 N N N N N N -15.879 -6.244  124.510 -2.693 0.065  -0.767 C14  A1EIQ 4  
A1EIQ C01  C5  C 0 1 N N N N N N -16.755 -8.534  124.244 -1.291 2.109  -0.708 C01  A1EIQ 5  
A1EIQ C02  C6  C 0 1 N N R N N N -16.313 -7.498  125.274 -1.279 0.582  -0.814 C02  A1EIQ 6  
A1EIQ C03  C7  C 0 1 N N R N N N -15.177 -8.012  126.089 -0.482 -0.004 0.353  C03  A1EIQ 7  
A1EIQ C04  C8  C 0 1 Y N N N N N -15.573 -9.156  126.965 0.963  0.398  0.227  C04  A1EIQ 8  
A1EIQ C05  C9  C 0 1 Y N N N N N -15.727 -10.478 126.707 1.588  1.628  0.197  C05  A1EIQ 9  
A1EIQ C06  C10 C 0 1 Y N N N N N -16.086 -11.345 127.666 2.964  1.704  0.070  C06  A1EIQ 10 
A1EIQ C07  C11 C 0 1 Y N N N N N -16.279 -10.926 128.906 3.723  0.550  -0.027 C07  A1EIQ 11 
A1EIQ F08  F1  F 0 1 N N N N N N -16.621 -11.797 129.851 5.066  0.633  -0.151 F08  A1EIQ 12 
A1EIQ C09  C12 C 0 1 Y N N N N N -16.088 -9.634  129.202 3.108  -0.688 0.007  C09  A1EIQ 13 
A1EIQ B11  B1  B 0 1 N N N N N N -15.465 -7.198  128.194 0.723  -1.974 0.197  B11  A1EIQ 14 
A1EIQ O12  O1  O 0 1 N N N N N N -16.365 -6.311  128.640 1.058  -3.353 0.140  O12  A1EIQ 15 
A1EIQ O13  O2  O 0 1 N N N N N N -14.857 -6.916  126.977 -0.582 -1.426 0.324  O13  A1EIQ 16 
A1EIQ O16  O3  O 0 1 N N N N N N -16.235 -3.952  124.191 -4.676 -0.085 0.446  O16  A1EIQ 17 
A1EIQ O17  O4  O 0 1 N N N N N N -17.156 -4.855  125.906 -3.042 1.041  1.443  O17  A1EIQ 18 
A1EIQ H182 H1  H 0 0 N N N N N N -14.756 -7.275  123.175 -2.561 -0.832 -2.652 H182 A1EIQ 19 
A1EIQ H181 H2  H 0 0 N N N N N N -14.826 -5.415  122.989 -4.192 -1.010 -1.753 H181 A1EIQ 20 
A1EIQ H012 H3  H 0 0 N N N N N N -17.075 -9.451  124.760 -1.975 2.519  -1.451 H012 A1EIQ 21 
A1EIQ H013 H4  H 0 0 N N N N N N -17.594 -8.132  123.657 -1.618 2.401  0.289  H013 A1EIQ 22 
A1EIQ H011 H5  H 0 0 N N N N N N -15.915 -8.765  123.573 -0.287 2.493  -0.888 H011 A1EIQ 23 
A1EIQ H021 H6  H 0 0 N N N N N N -17.161 -7.250  125.929 -0.815 0.287  -1.755 H021 A1EIQ 24 
A1EIQ H031 H7  H 0 0 N N N N N N -14.323 -8.282  125.451 -0.883 0.374  1.294  H031 A1EIQ 25 
A1EIQ H051 H8  H 0 0 N N N N N N -15.556 -10.842 125.705 1.002  2.532  0.271  H051 A1EIQ 26 
A1EIQ H061 H9  H 0 0 N N N N N N -16.218 -12.389 127.425 3.448  2.670  0.046  H061 A1EIQ 27 
A1EIQ H091 H10 H 0 0 N N N N N N -16.234 -9.281  130.212 3.698  -1.590 -0.064 H091 A1EIQ 28 
A1EIQ H121 H11 H 0 0 N N N N N N -16.443 -5.598  128.017 0.296  -3.946 0.197  H121 A1EIQ 29 
A1EIQ H1   H12 H 0 1 N N N N N N -17.485 -3.970  126.008 -3.633 1.192  2.193  H1   A1EIQ 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 
A1EIQ C18 C14  DOUB N N 1  
A1EIQ O16 C15  DOUB N N 2  
A1EIQ C01 C02  SING N N 3  
A1EIQ C14 C15  SING N N 4  
A1EIQ C14 C02  SING N N 5  
A1EIQ C15 O17  SING N N 6  
A1EIQ C02 C03  SING N N 7  
A1EIQ C03 C04  SING N N 8  
A1EIQ C03 O13  SING N N 9  
A1EIQ C05 C04  DOUB Y N 10 
A1EIQ C05 C06  SING Y N 11 
A1EIQ C04 C10  SING Y N 12 
A1EIQ O13 B11  SING N N 13 
A1EIQ C06 C07  DOUB Y N 14 
A1EIQ C10 B11  SING N N 15 
A1EIQ C10 C09  DOUB Y N 16 
A1EIQ B11 O12  SING N N 17 
A1EIQ C07 C09  SING Y N 18 
A1EIQ C07 F08  SING N N 19 
A1EIQ C18 H182 SING N N 20 
A1EIQ C18 H181 SING N N 21 
A1EIQ C01 H012 SING N N 22 
A1EIQ C01 H013 SING N N 23 
A1EIQ C01 H011 SING N N 24 
A1EIQ C02 H021 SING N N 25 
A1EIQ C03 H031 SING N N 26 
A1EIQ C05 H051 SING N N 27 
A1EIQ C06 H061 SING N N 28 
A1EIQ C09 H091 SING N N 29 
A1EIQ O12 H121 SING N N 30 
A1EIQ 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 
A1EIQ InChI            InChI                1.06  "InChI=1S/C12H12BFO4/c1-6(7(2)12(15)16)11-9-4-3-8(14)5-10(9)13(17)18-11/h3-6,11,17H,2H2,1H3,(H,15,16)/t6-,11-/m1/s1" 
A1EIQ InChIKey         InChI                1.06  PGNFEWJWFZLGLG-KSBSHMNSSA-N                                                                                          
A1EIQ SMILES_CANONICAL CACTVS               3.385 "C[C@@H]([C@H]1OB(O)c2cc(F)ccc12)C(=C)C(O)=O"                                                                        
A1EIQ SMILES           CACTVS               3.385 "C[CH]([CH]1OB(O)c2cc(F)ccc12)C(=C)C(O)=O"                                                                           
A1EIQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "B1(c2cc(ccc2[C@H](O1)[C@H](C)C(=C)C(=O)O)F)O"                                                                       
A1EIQ SMILES           "OpenEye OEToolkits" 2.0.7 "B1(c2cc(ccc2C(O1)C(C)C(=C)C(=O)O)F)O"                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1EIQ 
_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})-6-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 
A1EIQ "Create component" 2024-12-27 PDBC 
A1EIQ "Initial release"  2025-12-31 RCSB 
# 
