data_A1AYV
# 
_chem_comp.id                                    A1AYV 
_chem_comp.name                                  2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonamide 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H6 N2 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-11 
_chem_comp.pdbx_modified_date                    2025-06-09 
_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                        214.199 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AYV 
_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        7HBC 
_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 
A1AYV C1  C1 C 0 1 Y N N N N N 19.940 -23.105 -25.273 -0.947 -0.211 -0.052 C1  A1AYV 1  
A1AYV C2  C2 C 0 1 Y N N N N N 20.638 -24.236 -24.842 -0.571 -1.542 -0.017 C2  A1AYV 2  
A1AYV C3  C3 C 0 1 Y N N N N N 19.976 -25.430 -24.633 0.767  -1.885 0.016  C3  A1AYV 3  
A1AYV C4  C4 C 0 1 Y N N N N N 18.614 -25.477 -24.856 1.734  -0.893 0.013  C4  A1AYV 4  
A1AYV C5  C5 C 0 1 N N N N N N 16.441 -25.992 -25.082 3.553  0.366  0.022  C5  A1AYV 5  
A1AYV C6  C6 C 0 1 Y N N N N N 17.933 -24.353 -25.277 1.356  0.450  -0.023 C6  A1AYV 6  
A1AYV C7  C7 C 0 1 Y N N N N N 18.575 -23.154 -25.494 0.012  0.785  -0.055 C7  A1AYV 7  
A1AYV N1  N1 N 0 1 N Y N N N N 20.685 -20.697 -24.209 -3.168 0.367  1.467  N1  A1AYV 8  
A1AYV N2  N2 N 0 1 N N N N N N 17.653 -26.476 -24.745 3.128  -0.913 0.041  N2  A1AYV 9  
A1AYV O1  O1 O 0 1 N N N N N N 22.194 -21.900 -25.690 -2.728 1.515  -0.673 O1  A1AYV 10 
A1AYV O2  O2 O 0 1 N N N N N N 20.146 -20.877 -26.577 -3.336 -0.909 -0.639 O2  A1AYV 11 
A1AYV O3  O3 O 0 1 N N N N N N 15.365 -26.544 -25.114 4.716  0.720  0.037  O3  A1AYV 12 
A1AYV O4  O4 O 0 1 N N N N N N 16.592 -24.663 -25.421 2.493  1.188  -0.016 O4  A1AYV 13 
A1AYV S1  S1 S 0 1 N N N N N N 20.811 -21.588 -25.535 -2.655 0.217  -0.101 S1  A1AYV 14 
A1AYV H2  H1 H 0 1 N N N N N N 21.703 -24.176 -24.671 -1.325 -2.315 -0.015 H2  A1AYV 15 
A1AYV H3  H2 H 0 1 N N N N N N 20.512 -26.308 -24.302 1.059  -2.925 0.044  H3  A1AYV 16 
A1AYV H7  H3 H 0 1 N N N N N N 18.031 -22.282 -25.825 -0.287 1.822  -0.083 H7  A1AYV 17 
A1AYV H11 H4 H 0 1 N N N N N N 19.727 -20.454 -24.060 -3.522 -0.403 1.937  H11 A1AYV 18 
A1AYV H12 H5 H 0 1 N N N N N N 21.022 -21.217 -23.425 -3.114 1.226  1.915  H12 A1AYV 19 
A1AYV HN2 H6 H 0 1 N N N N N N 17.835 -27.416 -24.457 3.690  -1.704 0.069  HN2 A1AYV 20 
# 
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 
A1AYV N1 S1  SING N N 1  
A1AYV S1 O1  DOUB N N 2  
A1AYV S1 O2  DOUB N N 3  
A1AYV S1 C1  SING N N 4  
A1AYV C1 C2  DOUB Y N 5  
A1AYV C1 C7  SING Y N 6  
A1AYV C2 C3  SING Y N 7  
A1AYV C3 C4  DOUB Y N 8  
A1AYV C4 N2  SING N N 9  
A1AYV C4 C6  SING Y N 10 
A1AYV N2 C5  SING N N 11 
A1AYV C5 O3  DOUB N N 12 
A1AYV C5 O4  SING N N 13 
A1AYV O4 C6  SING N N 14 
A1AYV C6 C7  DOUB Y N 15 
A1AYV C2 H2  SING N N 16 
A1AYV C3 H3  SING N N 17 
A1AYV C7 H7  SING N N 18 
A1AYV N1 H11 SING N N 19 
A1AYV N1 H12 SING N N 20 
A1AYV N2 HN2 SING N N 21 
# 
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 
A1AYV SMILES           ACDLabs              12.01 "NS(=O)(=O)c1ccc2NC(=O)Oc2c1"                                                         
A1AYV InChI            InChI                1.06  "InChI=1S/C7H6N2O4S/c8-14(11,12)4-1-2-5-6(3-4)13-7(10)9-5/h1-3H,(H,9,10)(H2,8,11,12)" 
A1AYV InChIKey         InChI                1.06  FKHFSNZMBFSMHO-UHFFFAOYSA-N                                                           
A1AYV SMILES_CANONICAL CACTVS               3.385 "N[S](=O)(=O)c1ccc2NC(=O)Oc2c1"                                                       
A1AYV SMILES           CACTVS               3.385 "N[S](=O)(=O)c1ccc2NC(=O)Oc2c1"                                                       
A1AYV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1S(=O)(=O)N)OC(=O)N2"                                                       
A1AYV SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1S(=O)(=O)N)OC(=O)N2"                                                       
# 
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 
A1AYV "SYSTEMATIC NAME" ACDLabs              12.01 2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonamide       
A1AYV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-oxidanylidene-3~{H}-1,3-benzoxazole-6-sulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AYV "Create component"         2024-07-11 RCSB 
A1AYV "Initial release"          2025-03-26 RCSB 
A1AYV "Modify leaving atom flag" 2025-06-09 RCSB 
A1AYV "Modify PCM"               2025-06-09 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1AYV 
_pdbx_chem_comp_pcm.modified_residue_id                LYS 
_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               S1 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   NZ 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
