data_A1AY4
# 
_chem_comp.id                                    A1AY4 
_chem_comp.name                                  3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonamide 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H8 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                    2025-03-21 
_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                        228.225 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AY4 
_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        7HBB 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1AY4 S1  S1 S 0 1 N N N N N N -14.878 -19.056 -25.034 2.923  0.123  0.094  S1  A1AY4 1  
A1AY4 C1  C1 C 0 1 N N N N N N -11.937 -25.294 -23.982 -3.871 -1.673 -0.058 C1  A1AY4 2  
A1AY4 C2  C2 C 0 1 Y N N N N N -12.629 -22.927 -24.474 -1.540 -0.638 0.008  C2  A1AY4 3  
A1AY4 C3  C3 C 0 1 Y N N N N N -13.981 -22.893 -24.187 -0.655 -1.704 0.014  C3  A1AY4 4  
A1AY4 C4  C4 C 0 1 Y N N N N N -14.661 -21.705 -24.364 0.706  -1.467 0.041  C4  A1AY4 5  
A1AY4 C5  C5 C 0 1 Y N N N N N -13.987 -20.567 -24.814 1.186  -0.169 0.060  C5  A1AY4 6  
A1AY4 C6  C6 C 0 1 Y N N N N N -12.635 -20.605 -25.103 0.309  0.899  0.054  C6  A1AY4 7  
A1AY4 C7  C7 C 0 1 Y N N N N N -11.978 -21.801 -24.923 -1.058 0.671  0.028  C7  A1AY4 8  
A1AY4 C8  C8 C 0 1 N N N N N N -10.473 -23.430 -24.810 -3.254 0.760  -0.012 C8  A1AY4 9  
A1AY4 N1  N1 N 0 1 N N N N N N -11.679 -23.927 -24.410 -2.932 -0.549 -0.022 N1  A1AY4 10 
A1AY4 N2  N2 N 0 1 N N N N N N -14.003 -17.880 -24.391 3.434  0.217  -1.478 N2  A1AY4 11 
A1AY4 O1  O1 O 0 1 N N N N N N -10.643 -22.102 -25.133 -2.133 1.496  0.016  O1  A1AY4 12 
A1AY4 O2  O2 O 0 1 N N N N N N -9.406  -23.982 -24.895 -4.386 1.204  -0.032 O2  A1AY4 13 
A1AY4 O3  O3 O 0 1 N N N N N N -14.955 -18.799 -26.435 3.102  1.418  0.652  O3  A1AY4 14 
A1AY4 O4  O4 O 0 1 N N N N N N -16.088 -19.145 -24.284 3.516  -1.047 0.639  O4  A1AY4 15 
A1AY4 H12 H1 H 0 1 N N N N N N -11.004 -25.875 -24.028 -4.127 -1.965 0.960  H12 A1AY4 16 
A1AY4 H11 H2 H 0 1 N N N N N N -12.316 -25.289 -22.949 -4.775 -1.373 -0.589 H11 A1AY4 17 
A1AY4 H13 H3 H 0 1 N N N N N N -12.687 -25.750 -24.645 -3.410 -2.515 -0.573 H13 A1AY4 18 
A1AY4 H3  H4 H 0 1 N N N N N N -14.493 -23.775 -23.833 -1.028 -2.717 -0.001 H3  A1AY4 19 
A1AY4 H4  H5 H 0 1 N N N N N N -15.719 -21.655 -24.154 1.397  -2.296 0.047  H4  A1AY4 20 
A1AY4 H6  H6 H 0 1 N N N N N N -12.114 -19.728 -25.457 0.688  1.910  0.069  H6  A1AY4 21 
A1AY4 H22 H7 H 0 1 N N N N N N -14.482 -17.009 -24.500 4.371  0.376  -1.675 H22 A1AY4 22 
A1AY4 H21 H8 H 0 1 N N N N N N -13.862 -18.063 -23.418 2.798  0.114  -2.203 H21 A1AY4 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 
A1AY4 C1 N1  SING N N 1  
A1AY4 N1 C2  SING N N 2  
A1AY4 N1 C8  SING N N 3  
A1AY4 C2 C3  DOUB Y N 4  
A1AY4 C2 C7  SING Y N 5  
A1AY4 C3 C4  SING Y N 6  
A1AY4 C4 C5  DOUB Y N 7  
A1AY4 C5 C6  SING Y N 8  
A1AY4 C5 S1  SING N N 9  
A1AY4 C6 C7  DOUB Y N 10 
A1AY4 C7 O1  SING N N 11 
A1AY4 O1 C8  SING N N 12 
A1AY4 C8 O2  DOUB N N 13 
A1AY4 S1 N2  SING N N 14 
A1AY4 S1 O3  DOUB N N 15 
A1AY4 S1 O4  DOUB N N 16 
A1AY4 C1 H12 SING N N 17 
A1AY4 C1 H11 SING N N 18 
A1AY4 C1 H13 SING N N 19 
A1AY4 C3 H3  SING N N 20 
A1AY4 C4 H4  SING N N 21 
A1AY4 C6 H6  SING N N 22 
A1AY4 N2 H22 SING N N 23 
A1AY4 N2 H21 SING N N 24 
# 
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 
A1AY4 SMILES           ACDLabs              12.01 "NS(=O)(=O)c1ccc2c(c1)OC(=O)N2C"                                                      
A1AY4 InChI            InChI                1.06  "InChI=1S/C8H8N2O4S/c1-10-6-3-2-5(15(9,12)13)4-7(6)14-8(10)11/h2-4H,1H3,(H2,9,12,13)" 
A1AY4 InChIKey         InChI                1.06  WVYDXZCZMWDPOV-UHFFFAOYSA-N                                                           
A1AY4 SMILES_CANONICAL CACTVS               3.385 "CN1C(=O)Oc2cc(ccc12)[S](N)(=O)=O"                                                    
A1AY4 SMILES           CACTVS               3.385 "CN1C(=O)Oc2cc(ccc12)[S](N)(=O)=O"                                                    
A1AY4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1c2ccc(cc2OC1=O)S(=O)(=O)N"                                                        
A1AY4 SMILES           "OpenEye OEToolkits" 2.0.7 "CN1c2ccc(cc2OC1=O)S(=O)(=O)N"                                                        
# 
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 
A1AY4 "SYSTEMATIC NAME" ACDLabs              12.01 3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonamide 
A1AY4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 3-methyl-2-oxidanylidene-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 
A1AY4 "Create component" 2024-07-11 RCSB 
A1AY4 "Initial release"  2025-03-26 RCSB 
# 
