data_A1AJE
# 
_chem_comp.id                                    A1AJE 
_chem_comp.name                                  "(S~1~R)-3-carbamoyl-4-methoxybenzene-1-sulfinic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H9 N O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-03 
_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                        215.226 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AJE 
_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        8VJP 
_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_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 
A1AJE CDN C1 C 0 1 N N N N N N -7.382  14.067 -28.180 3.428  2.231  -0.029 CDN A1AJE 1  
A1AJE CDR C2 C 0 1 Y N N N N N -7.883  13.517 -25.927 1.567  0.756  0.032  CDR A1AJE 2  
A1AJE CDU C3 C 0 1 Y N N N N N -7.397  14.768 -25.549 0.752  1.875  0.113  CDU A1AJE 3  
A1AJE CDX C4 C 0 1 Y N N N N N -7.507  15.126 -24.204 -0.619 1.729  0.181  CDX A1AJE 4  
A1AJE CDZ C5 C 0 1 Y N N N N N -8.050  14.229 -23.309 -1.191 0.468  0.169  CDZ A1AJE 5  
A1AJE CEB C6 C 0 1 Y N N N N N -8.451  12.972 -23.707 -0.396 -0.656 0.089  CEB A1AJE 6  
A1AJE CED C7 C 0 1 Y N N N N N -8.250  12.539 -24.988 0.992  -0.523 0.019  CED A1AJE 7  
A1AJE CEE C8 C 0 1 N N N N N N -8.939  11.367 -25.147 1.849  -1.721 -0.068 CEE A1AJE 8  
A1AJE NDO N1 N 0 1 N N N N N N -9.516  11.295 -26.282 1.292  -2.948 -0.079 NDO A1AJE 9  
A1AJE ODP O1 O 0 1 N N N N N N -7.758  13.085 -27.203 2.914  0.898  -0.041 ODP A1AJE 10 
A1AJE ODT O2 O 0 1 N N N N N N -8.767  15.975 -21.153 -3.362 0.315  -1.206 ODT A1AJE 11 
A1AJE ODW O3 O 0 1 N N N N N N -8.890  13.484 -20.768 -3.114 -1.064 0.623  ODW A1AJE 12 
A1AJE ODY O4 O 0 1 N N N N N N -9.062  10.495 -24.294 3.057  -1.601 -0.128 ODY A1AJE 13 
A1AJE SDQ S1 S 0 1 N N N N N N -8.149  14.645 -21.508 -2.943 0.298  0.257  SDQ A1AJE 14 
A1AJE H1  H1 H 0 1 N N N N N N -7.315  13.593 -29.170 3.029  2.782  -0.881 H1  A1AJE 15 
A1AJE H2  H2 H 0 1 N N N N N N -8.138  14.866 -28.207 3.131  2.727  0.895  H2  A1AJE 16 
A1AJE H3  H3 H 0 1 N N N N N N -6.405  14.496 -27.912 4.516  2.202  -0.093 H3  A1AJE 17 
A1AJE H4  H4 H 0 1 N N N N N N -6.951  15.436 -26.271 1.191  2.862  0.123  H4  A1AJE 18 
A1AJE H5  H5 H 0 1 N N N N N N -7.170  16.096 -23.868 -1.250 2.604  0.245  H5  A1AJE 19 
A1AJE H6  H6 H 0 1 N N N N N N -8.932  12.318 -22.995 -0.847 -1.637 0.080  H6  A1AJE 20 
A1AJE H7  H7 H 0 1 N N N N N N -10.092 10.508 -26.501 0.328  -3.043 -0.031 H7  A1AJE 21 
A1AJE H8  H8 H 0 1 N N N N N N -9.392  12.026 -26.953 1.855  -3.736 -0.136 H8  A1AJE 22 
A1AJE H9  H9 H 0 1 N N N N N N -9.486  15.839 -20.548 -4.316 0.230  -1.343 H9  A1AJE 23 
# 
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 
A1AJE CDN ODP SING N N 1  
A1AJE ODP CDR SING N N 2  
A1AJE NDO CEE SING N N 3  
A1AJE CDR CDU DOUB Y N 4  
A1AJE CDR CED SING Y N 5  
A1AJE CDU CDX SING Y N 6  
A1AJE CEE CED SING N N 7  
A1AJE CEE ODY DOUB N N 8  
A1AJE CED CEB DOUB Y N 9  
A1AJE CDX CDZ DOUB Y N 10 
A1AJE CEB CDZ SING Y N 11 
A1AJE CDZ SDQ SING N N 12 
A1AJE SDQ ODT SING N N 13 
A1AJE SDQ ODW DOUB N N 14 
A1AJE CDN H1  SING N N 15 
A1AJE CDN H2  SING N N 16 
A1AJE CDN H3  SING N N 17 
A1AJE CDU H4  SING N N 18 
A1AJE CDX H5  SING N N 19 
A1AJE CEB H6  SING N N 20 
A1AJE NDO H7  SING N N 21 
A1AJE NDO H8  SING N N 22 
A1AJE ODT H9  SING N N 23 
# 
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 
A1AJE SMILES           ACDLabs              12.01 "OS(=O)c1cc(c(OC)cc1)C(N)=O"                                                         
A1AJE InChI            InChI                1.06  "InChI=1S/C8H9NO4S/c1-13-7-3-2-5(14(11)12)4-6(7)8(9)10/h2-4H,1H3,(H2,9,10)(H,11,12)" 
A1AJE InChIKey         InChI                1.06  ORKHLRISPIOULZ-UHFFFAOYSA-N                                                          
A1AJE SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cc1C(N)=O)[S](O)=O"                                                         
A1AJE SMILES           CACTVS               3.385 "COc1ccc(cc1C(N)=O)[S](O)=O"                                                         
A1AJE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1C(=O)N)S(=O)O"                                                           
A1AJE SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1C(=O)N)S(=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 
A1AJE "SYSTEMATIC NAME" ACDLabs              12.01 "(S~1~R)-3-carbamoyl-4-methoxybenzene-1-sulfinic acid" 
A1AJE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-aminocarbonyl-4-methoxy-benzenesulfinic 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 
A1AJE "Create component" 2024-04-03 RCSB 
A1AJE "Initial release"  2024-05-15 RCSB 
A1AJE "Modify PCM"       2024-09-27 PDBE 
# 
loop_
_pdbx_chem_comp_pcm.pcm_id 
_pdbx_chem_comp_pcm.comp_id 
_pdbx_chem_comp_pcm.modified_residue_id 
_pdbx_chem_comp_pcm.type 
_pdbx_chem_comp_pcm.category 
_pdbx_chem_comp_pcm.position 
_pdbx_chem_comp_pcm.polypeptide_position 
_pdbx_chem_comp_pcm.comp_id_linking_atom 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession 
1 A1AJE ALA None Crosslinker "Amino-acid side chain" "Any position" NDO CB  ? ? 
2 A1AJE HIS None Crosslinker "Amino-acid side chain" "Any position" SDQ NE2 ? ? 
# 
