data_A1EG0
# 
_chem_comp.id                                    A1EG0 
_chem_comp.name                                  "2-oxidanyl-7-(pyrazol-1-ylmethyl)-3~{H}-1,4,2-benzodioxaborinine-8-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H11 B N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-04 
_chem_comp.pdbx_modified_date                    2025-08-29 
_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                        274.037 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EG0 
_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        9KSA 
_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 
A1EG0 C13 C1  C 0 1 Y N N N N N 93.398 1.294 115.243 3.834  0.438  1.658  C13 A1EG0 1  
A1EG0 C15 C2  C 0 1 Y N N N N N 93.909 4.555 111.776 -0.152 0.249  -0.514 C15 A1EG0 2  
A1EG0 O01 O1  O 0 1 N N N N N N 93.859 8.838 110.947 -4.703 1.356  0.142  O01 A1EG0 3  
A1EG0 B02 B1  B 0 1 N N N N N N 92.964 7.850 110.665 -3.615 0.522  0.513  B02 A1EG0 4  
A1EG0 C03 C3  C 0 1 N N N N N N 92.443 7.455 109.232 -3.835 -0.906 1.155  C03 A1EG0 5  
A1EG0 O04 O2  O 0 1 N N N N N N 93.090 6.381 108.661 -3.058 -1.826 0.379  O04 A1EG0 6  
A1EG0 C05 C4  C 0 1 Y N N N N N 93.531 5.389 109.544 -1.824 -1.421 -0.029 C05 A1EG0 7  
A1EG0 C06 C5  C 0 1 Y N N N N N 93.985 4.180 108.992 -0.925 -2.406 -0.424 C06 A1EG0 8  
A1EG0 C07 C6  C 0 1 Y N N N N N 94.419 3.180 109.838 0.342  -2.072 -0.866 C07 A1EG0 9  
A1EG0 C08 C7  C 0 1 Y N N N N N 94.385 3.371 111.221 0.733  -0.752 -0.916 C08 A1EG0 10 
A1EG0 C09 C8  C 0 1 N N N N N N 94.875 2.218 112.093 2.112  -0.391 -1.405 C09 A1EG0 11 
A1EG0 N10 N1  N 0 1 Y N N N N N 93.984 1.881 113.222 3.015  -0.250 -0.259 N10 A1EG0 12 
A1EG0 C11 C9  C 0 1 Y N N N N N 92.646 1.867 113.204 4.180  -0.906 -0.082 C11 A1EG0 13 
A1EG0 C12 C10 C 0 1 Y N N N N N 92.194 1.499 114.497 4.707  -0.501 1.097  C12 A1EG0 14 
A1EG0 N14 N2  N 0 1 Y N N N N N 94.426 1.544 114.464 2.818  0.587  0.847  N14 A1EG0 15 
A1EG0 C16 C11 C 0 1 N N N N N N 93.945 4.736 113.307 0.262  1.663  -0.567 C16 A1EG0 16 
A1EG0 O17 O3  O 0 1 N N N N N N 92.934 5.000 113.992 0.857  2.231  0.500  O17 A1EG0 17 
A1EG0 O18 O4  O 0 1 N N N N N N 95.036 4.558 113.897 0.065  2.317  -1.572 O18 A1EG0 18 
A1EG0 C19 C12 C 0 1 Y N N N N N 93.505 5.587 110.932 -1.440 -0.089 -0.065 C19 A1EG0 19 
A1EG0 O20 O5  O 0 1 N N N N N N 93.036 6.820 111.518 -2.259 0.924  0.327  O20 A1EG0 20 
A1EG0 H1  H1  H 0 1 N N N N N N 93.453 0.985 116.276 3.973  0.949  2.599  H1  A1EG0 21 
A1EG0 H2  H2  H 0 1 N N N N N N 94.369 8.595 111.711 -4.437 2.203  -0.240 H2  A1EG0 22 
A1EG0 H3  H3  H 0 1 N N N N N N 92.570 8.324 108.569 -3.492 -0.908 2.190  H3  A1EG0 23 
A1EG0 H4  H4  H 0 1 N N N N N N 91.374 7.208 109.312 -4.890 -1.177 1.112  H4  A1EG0 24 
A1EG0 H5  H5  H 0 1 N N N N N N 93.994 4.035 107.922 -1.221 -3.444 -0.389 H5  A1EG0 25 
A1EG0 H6  H6  H 0 1 N N N N N N 94.785 2.249 109.430 1.028  -2.849 -1.169 H6  A1EG0 26 
A1EG0 H7  H7  H 0 1 N N N N N N 94.976 1.326 111.457 2.482  -1.176 -2.064 H7  A1EG0 27 
A1EG0 H8  H8  H 0 1 N N N N N N 95.859 2.491 112.502 2.069  0.552  -1.951 H8  A1EG0 28 
A1EG0 H9  H9  H 0 1 N N N N N N 92.020 2.096 112.354 4.614  -1.628 -0.758 H9  A1EG0 29 
A1EG0 H10 H10 H 0 1 N N N N N N 91.175 1.397 114.840 5.636  -0.841 1.529  H10 A1EG0 30 
A1EG0 H11 H11 H 0 1 N N N N N N 93.172 5.025 114.911 1.111  3.161  0.419  H11 A1EG0 31 
# 
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 
A1EG0 O04 C03 SING N N 1  
A1EG0 O04 C05 SING N N 2  
A1EG0 C06 C05 DOUB Y N 3  
A1EG0 C06 C07 SING Y N 4  
A1EG0 C03 B02 SING N N 5  
A1EG0 C05 C19 SING Y N 6  
A1EG0 C07 C08 DOUB Y N 7  
A1EG0 B02 O01 SING N N 8  
A1EG0 B02 O20 SING N N 9  
A1EG0 C19 O20 SING N N 10 
A1EG0 C19 C15 DOUB Y N 11 
A1EG0 C08 C15 SING Y N 12 
A1EG0 C08 C09 SING N N 13 
A1EG0 C15 C16 SING N N 14 
A1EG0 C09 N10 SING N N 15 
A1EG0 C11 N10 SING Y N 16 
A1EG0 C11 C12 DOUB Y N 17 
A1EG0 N10 N14 SING Y N 18 
A1EG0 C16 O18 DOUB N N 19 
A1EG0 C16 O17 SING N N 20 
A1EG0 N14 C13 DOUB Y N 21 
A1EG0 C12 C13 SING Y N 22 
A1EG0 C13 H1  SING N N 23 
A1EG0 O01 H2  SING N N 24 
A1EG0 C03 H3  SING N N 25 
A1EG0 C03 H4  SING N N 26 
A1EG0 C06 H5  SING N N 27 
A1EG0 C07 H6  SING N N 28 
A1EG0 C09 H7  SING N N 29 
A1EG0 C09 H8  SING N N 30 
A1EG0 C11 H9  SING N N 31 
A1EG0 C12 H10 SING N N 32 
A1EG0 O17 H11 SING N N 33 
# 
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 
A1EG0 InChI            InChI                1.06  "InChI=1S/C12H11BN2O5/c16-12(17)10-8(6-15-5-1-4-14-15)2-3-9-11(10)20-13(18)7-19-9/h1-5,18H,6-7H2,(H,16,17)" 
A1EG0 InChIKey         InChI                1.06  VHKIDNUOLGPNSF-UHFFFAOYSA-N                                                                                 
A1EG0 SMILES_CANONICAL CACTVS               3.385 "OB1COc2ccc(Cn3cccn3)c(C(O)=O)c2O1"                                                                         
A1EG0 SMILES           CACTVS               3.385 "OB1COc2ccc(Cn3cccn3)c(C(O)=O)c2O1"                                                                         
A1EG0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "B1(COc2ccc(c(c2O1)C(=O)O)Cn3cccn3)O"                                                                       
A1EG0 SMILES           "OpenEye OEToolkits" 2.0.7 "B1(COc2ccc(c(c2O1)C(=O)O)Cn3cccn3)O"                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1EG0 
_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-oxidanyl-7-(pyrazol-1-ylmethyl)-3~{H}-1,4,2-benzodioxaborinine-8-carboxylic 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 
A1EG0 "Create component" 2024-12-04 PDBC 
A1EG0 "Initial release"  2025-09-03 RCSB 
# 
