data_A1LXG
# 
_chem_comp.id                                    A1LXG 
_chem_comp.name                                  "2-[[(3~{R})-6-(azetidin-3-yloxy)-1,1-bis(oxidanyl)-3~{H}-2,1-benzoxaborol-1-ium-3-yl]methyl]prop-2-enoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H17 B N O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -1 
_chem_comp.pdbx_initial_date                     2024-02-01 
_chem_comp.pdbx_modified_date                    2025-01-31 
_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                        306.099 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LXG 
_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        8Y4K 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1LXG C11 C1  C 0  1 N N N N N N 20.153 -15.632 2.212  4.814  1.669  -0.863 C11 A1LXG 1  
A1LXG C12 C2  C 0  1 Y N N N N N 22.332 -11.909 3.190  0.322  0.914  -0.343 C12 A1LXG 2  
A1LXG C13 C3  C 0  1 Y N N N N N 21.620 -11.026 2.350  -0.284 2.145  -0.209 C13 A1LXG 3  
A1LXG C14 C4  C 0  1 Y N N N N N 22.000 -9.710  2.219  -1.650 2.222  -0.009 C14 A1LXG 4  
A1LXG C15 C5  C 0  1 Y N N N N N 23.097 -9.255  2.885  -2.409 1.063  0.057  C15 A1LXG 5  
A1LXG C17 C6  C 0  1 N N N N N N 23.149 -7.227  1.576  -4.451 -0.092 0.441  C17 A1LXG 6  
A1LXG C18 C7  C 0  1 N N N N N N 22.867 -5.799  1.918  -5.799 0.065  1.168  C18 A1LXG 7  
A1LXG C20 C8  C 0  1 N N N N N N 24.293 -6.824  0.698  -5.275 -0.530 -0.783 C20 A1LXG 8  
A1LXG O01 O1  O 0  1 N N N N N N 25.650 -12.577 4.488  0.274  -2.432 0.415  O01 A1LXG 9  
A1LXG B02 B1  B -1 1 N N N N N N 23.986 -12.688 4.629  0.562  -1.430 -0.469 B02 A1LXG 10 
A1LXG O03 O2  O 0  1 N N N N N N 23.658 -12.725 6.252  0.503  -1.898 -1.752 O03 A1LXG 11 
A1LXG O04 O3  O 0  1 N N N N N N 23.371 -13.837 4.081  1.812  -0.914 -0.210 O04 A1LXG 12 
A1LXG C05 C9  C 0  1 N N R N N N 22.145 -13.376 3.463  1.750  0.478  -0.567 C05 A1LXG 13 
A1LXG C06 C10 C 0  1 N N N N N N 22.005 -14.017 2.124  2.693  1.290  0.323  C06 A1LXG 14 
A1LXG C07 C11 C 0  1 N N N N N N 21.474 -15.436 2.241  4.121  0.931  0.001  C07 A1LXG 15 
A1LXG C08 C12 C 0  1 N N N N N N 22.498 -16.576 2.374  4.748  -0.233 0.641  C08 A1LXG 16 
A1LXG O09 O4  O 0  1 N N N N N N 23.714 -16.365 2.737  4.046  -0.981 1.516  O09 A1LXG 17 
A1LXG O10 O5  O 0  1 N N N N N N 22.090 -17.737 2.094  5.900  -0.522 0.382  O10 A1LXG 18 
A1LXG O16 O6  O 0  1 N N N N N N 23.498 -7.917  2.767  -3.752 1.139  0.253  O16 A1LXG 19 
A1LXG N19 N1  N 0  1 N N N N N N 23.976 -5.390  0.998  -6.330 -0.904 0.185  N19 A1LXG 20 
A1LXG C21 C13 C 0  1 Y N N N N N 23.807 -10.138 3.694  -1.796 -0.176 -0.077 C21 A1LXG 21 
A1LXG C22 C14 C 0  1 Y N N N N N 23.404 -11.479 3.846  -0.437 -0.247 -0.282 C22 A1LXG 22 
A1LXG H1  H1  H 0  1 N N N N N N 19.754 -16.633 2.284  5.837  1.412  -1.093 H1  A1LXG 23 
A1LXG H2  H2  H 0  1 N N N N N N 19.484 -14.789 2.117  4.352  2.523  -1.336 H2  A1LXG 24 
A1LXG H3  H3  H 0  1 N N N N N N 20.763 -11.389 1.801  0.308  3.047  -0.260 H3  A1LXG 25 
A1LXG H4  H4  H 0  1 N N N N N N 21.431 -9.041  1.591  -2.126 3.186  0.096  H4  A1LXG 26 
A1LXG H5  H5  H 0  1 N N N N N N 22.329 -7.697  1.013  -3.820 -0.881 0.852  H5  A1LXG 27 
A1LXG H6  H6  H 0  1 N N N N N N 23.037 -5.544  2.974  -5.791 -0.308 2.193  H6  A1LXG 28 
A1LXG H7  H7  H 0  1 N N N N N N 21.871 -5.448  1.611  -6.230 1.062  1.082  H7  A1LXG 29 
A1LXG H8  H8  H 0  1 N N N N N N 24.174 -7.104  -0.359 -5.554 0.292  -1.441 H8  A1LXG 30 
A1LXG H9  H9  H 0  1 N N N N N N 25.279 -7.155  1.056  -4.849 -1.379 -1.318 H9  A1LXG 31 
A1LXG H10 H10 H 0  1 N N N N N N 26.057 -13.299 4.953  0.872  -3.190 0.358  H10 A1LXG 32 
A1LXG H11 H11 H 0  1 N N N N N N 24.054 -13.497 6.638  1.114  -2.625 -1.934 H11 A1LXG 33 
A1LXG H12 H12 H 0  1 N N N N N N 21.264 -13.559 4.095  2.021  0.607  -1.615 H12 A1LXG 34 
A1LXG H13 H13 H 0  1 N N N N N N 22.990 -14.043 1.635  2.536  2.354  0.143  H13 A1LXG 35 
A1LXG H14 H14 H 0  1 N N N N N N 21.308 -13.423 1.514  2.489  1.065  1.370  H14 A1LXG 36 
A1LXG H15 H15 H 0  1 N N N N N N 24.189 -17.188 2.747  4.501  -1.737 1.912  H15 A1LXG 37 
A1LXG H16 H16 H 0  1 N N N N N N 24.718 -4.898  1.453  -7.241 -0.621 -0.146 H16 A1LXG 38 
A1LXG H18 H18 H 0  1 N N N N N N 24.685 -9.787  4.216  -2.384 -1.080 -0.026 H18 A1LXG 39 
# 
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 
A1LXG C20 N19 SING N N 1  
A1LXG C20 C17 SING N N 2  
A1LXG N19 C18 SING N N 3  
A1LXG C17 C18 SING N N 4  
A1LXG C17 O16 SING N N 5  
A1LXG O10 C08 DOUB N N 6  
A1LXG C06 C07 SING N N 7  
A1LXG C06 C05 SING N N 8  
A1LXG C11 C07 DOUB N N 9  
A1LXG C14 C13 DOUB Y N 10 
A1LXG C14 C15 SING Y N 11 
A1LXG C07 C08 SING N N 12 
A1LXG C13 C12 SING Y N 13 
A1LXG C08 O09 SING N N 14 
A1LXG O16 C15 SING N N 15 
A1LXG C15 C21 DOUB Y N 16 
A1LXG C12 C05 SING N N 17 
A1LXG C12 C22 DOUB Y N 18 
A1LXG C05 O04 SING N N 19 
A1LXG C21 C22 SING Y N 20 
A1LXG C22 B02 SING N N 21 
A1LXG O04 B02 SING N N 22 
A1LXG O01 B02 SING N N 23 
A1LXG B02 O03 SING N N 24 
A1LXG C11 H1  SING N N 25 
A1LXG C11 H2  SING N N 26 
A1LXG C13 H3  SING N N 27 
A1LXG C14 H4  SING N N 28 
A1LXG C17 H5  SING N N 29 
A1LXG C18 H6  SING N N 30 
A1LXG C18 H7  SING N N 31 
A1LXG C20 H8  SING N N 32 
A1LXG C20 H9  SING N N 33 
A1LXG O01 H10 SING N N 34 
A1LXG O03 H11 SING N N 35 
A1LXG C05 H12 SING N N 36 
A1LXG C06 H13 SING N N 37 
A1LXG C06 H14 SING N N 38 
A1LXG O09 H15 SING N N 39 
A1LXG N19 H16 SING N N 40 
A1LXG C21 H18 SING N N 41 
# 
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 
A1LXG InChI            InChI                1.06  "InChI=1S/C14H17BNO6/c1-8(14(17)18)4-13-11-3-2-9(21-10-6-16-7-10)5-12(11)15(19,20)22-13/h2-3,5,10,13,16,19-20H,1,4,6-7H2,(H,17,18)/q-1/t13-/m1/s1" 
A1LXG InChIKey         InChI                1.06  JUFYVFSDLSYUPR-CYBMUJFWSA-N                                                                                                                        
A1LXG SMILES_CANONICAL CACTVS               3.385 "OC(=O)C(=C)C[C@H]1O[B-](O)(O)c2cc(OC3CNC3)ccc12"                                                                                                  
A1LXG SMILES           CACTVS               3.385 "OC(=O)C(=C)C[CH]1O[B-](O)(O)c2cc(OC3CNC3)ccc12"                                                                                                   
A1LXG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[B-]1(c2cc(ccc2[C@H](O1)CC(=C)C(=O)O)OC3CNC3)(O)O"                                                                                                
A1LXG SMILES           "OpenEye OEToolkits" 2.0.7 "[B-]1(c2cc(ccc2C(O1)CC(=C)C(=O)O)OC3CNC3)(O)O"                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1LXG 
_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        "2-[[(9~{R})-4-(azetidin-3-yloxy)-7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-9-yl]methyl]prop-2-enoic 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 
A1LXG "Create component" 2024-02-01 PDBJ 
A1LXG "Initial release"  2025-02-05 RCSB 
# 
