data_A1J
# 
_chem_comp.id                                    A1J 
_chem_comp.name                                  "3-(5,7,7-trihydroxy-2,2,7-trioxo-6-oxa-2lambda~6~-thia-3-aza-7lambda~5~-phospha-5-boraheptan-1-yl)benzoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H13 B N O9 P S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-07-05 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        353.051 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1J 
_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        5WAE 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
A1J C1  C1  C 0 1 Y N N N N N 44.077 -7.716  -13.429 -5.520 -1.333 0.339  C1  A1J 1  
A1J C2  C2  C 0 1 Y N N N N N 43.928 -9.101  -13.286 -4.552 -2.315 0.289  C2  A1J 2  
A1J C3  C3  C 0 1 Y N N N N N 42.904 -9.641  -12.485 -3.213 -1.976 0.375  C3  A1J 3  
A1J C4  C4  C 0 1 Y N N N N N 42.032 -8.801  -11.794 -2.836 -0.652 0.512  C4  A1J 4  
A1J C5  C5  C 0 1 Y N N N N N 42.165 -7.416  -11.947 -3.793 0.340  0.564  C5  A1J 5  
A1J C6  C6  C 0 1 Y N N N N N 43.205 -6.863  -12.720 -5.146 0.005  0.477  C6  A1J 6  
A1J C7  C7  C 0 1 N N N N N N 43.323 -5.366  -12.876 -6.177 1.062  0.532  C7  A1J 7  
A1J O8  O1  O 0 1 N N N N N N 44.099 -4.807  -13.889 -5.849 2.225  0.652  O8  A1J 8  
A1J O9  O2  O 0 1 N N N N N N 42.619 -4.649  -12.117 -7.481 0.735  0.447  O9  A1J 9  
A1J C13 C8  C 0 1 N N N N N N 40.924 -9.409  -10.948 -1.375 -0.292 0.607  C13 A1J 10 
A1J S14 S1  S 0 1 N N N N N N 41.442 -10.335 -9.706  -0.718 0.009  -1.057 S14 A1J 11 
A1J O15 O3  O 0 1 N N N N N N 42.239 -9.347  -9.001  -0.678 -1.200 -1.804 O15 A1J 12 
A1J O16 O4  O 0 1 N N N N N N 42.141 -11.527 -10.176 -1.280 1.192  -1.609 O16 A1J 13 
A1J N19 N1  N 0 1 N N N N N N 40.304 -10.911 -8.698  0.874  0.389  -0.810 N19 A1J 14 
A1J C21 C9  C 0 1 N N N N N N 39.423 -11.915 -9.244  1.791  -0.614 -0.263 C21 A1J 15 
A1J B22 B1  B 0 1 N N N N N N 38.020 -11.674 -8.543  3.227  0.005  -0.131 B22 A1J 16 
A1J O23 O5  O 0 1 N N N N N N 37.924 -12.528 -7.457  4.295  -0.780 0.379  O23 A1J 17 
A1J O24 O6  O 0 1 N N N N N N 37.604 -10.249 -8.564  3.459  1.350  -0.523 O24 A1J 18 
A1J P1  P1  P 0 1 N N N N N N 37.629 -12.348 -5.898  5.703  -0.003 0.451  P1  A1J 19 
A1J O2  O7  O 0 1 N N N N N N 36.819 -11.212 -5.330  5.558  1.283  1.410  O2  A1J 20 
A1J O3  O8  O 0 1 N N N N N N 38.780 -12.900 -5.105  6.831  -0.988 1.042  O3  A1J 21 
A1J O4  O9  O 0 1 N N N N N N 36.718 -13.579 -5.956  6.094  0.437  -0.907 O4  A1J 22 
A1J H1  H1  H 0 1 N N N N N N 44.845 -7.308  -14.070 -6.564 -1.599 0.267  H1  A1J 23 
A1J H2  H2  H 0 1 N N N N N N 44.609 -9.765  -13.798 -4.840 -3.350 0.182  H2  A1J 24 
A1J H3  H3  H 0 1 N N N N N N 42.793 -10.712 -12.405 -2.459 -2.748 0.335  H3  A1J 25 
A1J H4  H4  H 0 1 N N N N N N 41.457 -6.759  -11.463 -3.497 1.373  0.672  H4  A1J 26 
A1J H5  H5  H 0 1 N N N N N N 42.720 -3.736  -12.359 -8.119 1.461  0.488  H5  A1J 27 
A1J H6  H6  H 0 1 N N N N N N 40.319 -8.588  -10.534 -1.261 0.608  1.211  H6  A1J 28 
A1J H7  H7  H 0 1 N N N N N N 40.297 -10.033 -11.602 -0.828 -1.113 1.070  H7  A1J 29 
A1J H8  H8  H 0 1 N N N N N N 40.769 -11.310 -7.908  1.201  1.276  -1.028 H8  A1J 30 
A1J H9  H9  H 0 1 N N N N N N 39.334 -11.796 -10.334 1.440  -0.930 0.720  H9  A1J 31 
A1J H10 H10 H 0 1 N N N N N N 39.799 -12.923 -9.014  1.826  -1.476 -0.930 H10 A1J 32 
A1J H11 H11 H 0 1 N N N N N N 36.762 -10.158 -8.134  4.373  1.642  -0.405 H11 A1J 33 
A1J H12 H12 H 0 1 N N N N N N 35.939 -11.514 -5.140  5.303  1.069  2.318  H12 A1J 34 
A1J H13 H13 H 0 1 N N N N N N 38.607 -13.808 -4.886  7.707  -0.585 1.114  H13 A1J 35 
# 
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 
A1J O8  C7  DOUB N N 1  
A1J C1  C2  DOUB Y N 2  
A1J C1  C6  SING Y N 3  
A1J C2  C3  SING Y N 4  
A1J C7  C6  SING N N 5  
A1J C7  O9  SING N N 6  
A1J C6  C5  DOUB Y N 7  
A1J C3  C4  DOUB Y N 8  
A1J C5  C4  SING Y N 9  
A1J C4  C13 SING N N 10 
A1J C13 S14 SING N N 11 
A1J O16 S14 DOUB N N 12 
A1J S14 O15 DOUB N N 13 
A1J S14 N19 SING N N 14 
A1J C21 N19 SING N N 15 
A1J C21 B22 SING N N 16 
A1J O24 B22 SING N N 17 
A1J B22 O23 SING N N 18 
A1J O23 P1  SING N N 19 
A1J O4  P1  DOUB N N 20 
A1J P1  O2  SING N N 21 
A1J P1  O3  SING N N 22 
A1J C1  H1  SING N N 23 
A1J C2  H2  SING N N 24 
A1J C3  H3  SING N N 25 
A1J C5  H4  SING N N 26 
A1J O9  H5  SING N N 27 
A1J C13 H6  SING N N 28 
A1J C13 H7  SING N N 29 
A1J N19 H8  SING N N 30 
A1J C21 H9  SING N N 31 
A1J C21 H10 SING N N 32 
A1J O24 H11 SING N N 33 
A1J O2  H12 SING N N 34 
A1J O3  H13 SING N N 35 
# 
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 
A1J SMILES           ACDLabs              12.01 "c1ccc(CS(=O)(NCB(OP(O)(O)=O)O)=O)cc1C(O)=O"                                                                                
A1J InChI            InChI                1.03  "InChI=1S/C9H13BNO9PS/c12-9(13)8-3-1-2-7(4-8)5-22(18,19)11-6-10(14)20-21(15,16)17/h1-4,11,14H,5-6H2,(H,12,13)(H2,15,16,17)" 
A1J InChIKey         InChI                1.03  SEUMVDPBYULKQH-UHFFFAOYSA-N                                                                                                 
A1J SMILES_CANONICAL CACTVS               3.385 "OB(CN[S](=O)(=O)Cc1cccc(c1)C(O)=O)O[P](O)(O)=O"                                                                            
A1J SMILES           CACTVS               3.385 "OB(CN[S](=O)(=O)Cc1cccc(c1)C(O)=O)O[P](O)(O)=O"                                                                            
A1J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "B(CNS(=O)(=O)Cc1cccc(c1)C(=O)O)(O)OP(=O)(O)O"                                                                              
A1J SMILES           "OpenEye OEToolkits" 2.0.6 "B(CNS(=O)(=O)Cc1cccc(c1)C(=O)O)(O)OP(=O)(O)O"                                                                              
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1J "SYSTEMATIC NAME" ACDLabs              12.01 "3-(5,7,7-trihydroxy-2,2,7-trioxo-6-oxa-2lambda~6~-thia-3-aza-7lambda~5~-phospha-5-boraheptan-1-yl)benzoic acid" 
A1J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[[oxidanyl(phosphonooxy)boranyl]methylsulfamoylmethyl]benzoic 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 
A1J "Create component" 2017-07-05 RCSB 
A1J "Initial release"  2017-12-06 RCSB 
A1J "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1J 
_pdbx_chem_comp_pcm.modified_residue_id                SER 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               B22 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
