data_ZUJ
# 
_chem_comp.id                                    ZUJ 
_chem_comp.name                                  "2-[(2-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-N-(4-sulfamoylphenyl)acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H16 N2 O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "coumarin benzene sulfonamide SG1-51" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-04-04 
_chem_comp.pdbx_modified_date                    2024-03-29 
_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                        376.384 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZUJ 
_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        8SAF 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
ZUJ C10  C1  C 0 1 N N N N N N -2.702 12.492 7.360  7.377  -1.168 -0.262 C10  ZUJ 1  
ZUJ C13  C2  C 0 1 N N N N N N -4.380 8.338  11.629 0.976  -1.030 0.010  C13  ZUJ 2  
ZUJ C17  C3  C 0 1 Y N N N N N -4.561 5.233  14.374 -2.785 -0.912 0.069  C17  ZUJ 3  
ZUJ C20  C4  C 0 1 Y N N N N N -5.435 2.881  15.914 -5.388 0.026  0.038  C20  ZUJ 4  
ZUJ C21  C5  C 0 1 Y N N N N N -6.285 3.904  15.465 -4.386 0.750  -0.582 C21  ZUJ 5  
ZUJ C22  C6  C 0 1 Y N N N N N -5.869 5.021  14.734 -3.086 0.284  -0.568 C22  ZUJ 6  
ZUJ C01  C7  C 0 1 Y N N N N N -3.432 11.727 8.238  5.918  -0.799 -0.175 C01  ZUJ 7  
ZUJ C02  C8  C 0 1 Y N N N N N -2.786 11.064 9.104  4.977  -1.816 -0.233 C02  ZUJ 8  
ZUJ C03  C9  C 0 1 Y N N N N N -3.395 10.236 10.000 3.630  -1.529 -0.151 C03  ZUJ 9  
ZUJ C04  C10 C 0 1 Y N N N N N -4.835 10.004 9.990  3.209  -0.214 -0.009 C04  ZUJ 10 
ZUJ C05  C11 C 0 1 Y N N N N N -5.604 10.652 9.023  4.145  0.805  0.047  C05  ZUJ 11 
ZUJ C06  C12 C 0 1 Y N N N N N -4.895 11.512 8.131  5.502  0.514  -0.040 C06  ZUJ 12 
ZUJ C08  C13 C 0 1 N N N N N N -4.520 12.735 6.316  7.687  1.238  0.133  C08  ZUJ 13 
ZUJ C09  C14 C 0 1 N N N N N N -3.284 12.487 6.125  8.198  0.059  -0.670 C09  ZUJ 14 
ZUJ C14  C15 C 0 1 N N N N N N -4.846 7.045  12.436 -0.439 -0.523 0.118  C14  ZUJ 15 
ZUJ C18  C16 C 0 1 Y N N N N N -3.656 4.216  14.809 -3.793 -1.637 0.691  C18  ZUJ 16 
ZUJ C19  C17 C 0 1 Y N N N N N -4.098 3.094  15.562 -5.092 -1.166 0.674  C19  ZUJ 17 
ZUJ N16  N1  N 0 1 N N N N N N -4.187 6.404  13.595 -1.470 -1.390 0.080  N16  ZUJ 18 
ZUJ N26  N2  N 0 1 N N N N N N -5.460 0.161  16.095 -7.773 0.004  -1.334 N26  ZUJ 19 
ZUJ O07  O1  O 0 1 N N N N N N -5.539 12.110 7.226  6.384  1.550  0.000  O07  ZUJ 20 
ZUJ O11  O2  O 0 1 N N N N N N -4.896 13.793 5.997  8.416  1.870  0.861  O11  ZUJ 21 
ZUJ O12  O3  O 0 1 N N N N N N -5.348 9.111  10.944 1.884  0.072  0.075  O12  ZUJ 22 
ZUJ O15  O4  O 0 1 N N N N N N -5.921 6.536  12.002 -0.649 0.665  0.239  O15  ZUJ 23 
ZUJ O24  O5  O 0 1 N N N N N N -7.474 1.513  16.678 -7.699 0.031  1.132  O24  ZUJ 24 
ZUJ O25  O6  O 0 1 N N N N N N -5.548 1.592  18.179 -6.963 2.028  -0.177 O25  ZUJ 25 
ZUJ S23  S1  S 0 1 N N N N N N -6.044 1.512  16.820 -7.045 0.623  0.018  S23  ZUJ 26 
ZUJ H101 H1  H 0 0 N N N N N N -1.684 12.082 7.282  7.719  -1.525 0.710  H101 ZUJ 27 
ZUJ H1   H2  H 0 1 N N N N N N -2.654 13.526 7.734  7.509  -1.955 -1.004 H1   ZUJ 28 
ZUJ H132 H3  H 0 0 N N N N N N -3.648 8.003  10.880 1.180  -1.717 0.831  H132 ZUJ 29 
ZUJ H131 H4  H 0 0 N N N N N N -3.887 9.006  12.350 1.104  -1.550 -0.940 H131 ZUJ 30 
ZUJ H211 H5  H 0 0 N N N N N N -7.336 3.822  15.701 -4.621 1.680  -1.077 H211 ZUJ 31 
ZUJ H221 H6  H 0 0 N N N N N N -6.610 5.750  14.439 -2.304 0.850  -1.052 H221 ZUJ 32 
ZUJ H021 H7  H 0 0 N N N N N N -1.711 11.159 9.133  5.301  -2.840 -0.342 H021 ZUJ 33 
ZUJ H031 H8  H 0 0 N N N N N N -2.791 9.735  10.742 2.904  -2.327 -0.198 H031 ZUJ 34 
ZUJ H051 H9  H 0 0 N N N N N N -6.673 10.511 8.953  3.820  1.829  0.158  H051 ZUJ 35 
ZUJ H2   H10 H 0 1 N N N N N N -3.161 11.503 5.649  9.252  -0.110 -0.450 H2   ZUJ 36 
ZUJ H091 H11 H 0 0 N N N N N N -2.833 13.262 5.487  8.069  0.253  -1.735 H091 ZUJ 37 
ZUJ H181 H12 H 0 0 N N N N N N -2.609 4.302  14.559 -3.563 -2.568 1.187  H181 ZUJ 38 
ZUJ H191 H13 H 0 0 N N N N N N -3.363 2.368  15.879 -5.876 -1.729 1.158  H191 ZUJ 39 
ZUJ H161 H14 H 0 0 N N N N N N -3.343 6.850  13.893 -1.300 -2.345 0.060  H161 ZUJ 40 
ZUJ H261 H15 H 0 0 N N N N N N -5.786 -0.648 16.584 -8.727 -0.170 -1.335 H261 ZUJ 41 
ZUJ H262 H16 H 0 0 N N N N N N -5.777 0.128  15.147 -7.245 -0.184 -2.126 H262 ZUJ 42 
# 
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 
ZUJ O11 C08  DOUB N N 1  
ZUJ C09 C08  SING N N 2  
ZUJ C09 C10  SING N N 3  
ZUJ C08 O07  SING N N 4  
ZUJ O07 C06  SING N N 5  
ZUJ C10 C01  SING N N 6  
ZUJ C06 C01  DOUB Y N 7  
ZUJ C06 C05  SING Y N 8  
ZUJ C01 C02  SING Y N 9  
ZUJ C05 C04  DOUB Y N 10 
ZUJ C02 C03  DOUB Y N 11 
ZUJ C04 C03  SING Y N 12 
ZUJ C04 O12  SING N N 13 
ZUJ O12 C13  SING N N 14 
ZUJ C13 C14  SING N N 15 
ZUJ O15 C14  DOUB N N 16 
ZUJ C14 N16  SING N N 17 
ZUJ N16 C17  SING N N 18 
ZUJ C17 C22  DOUB Y N 19 
ZUJ C17 C18  SING Y N 20 
ZUJ C22 C21  SING Y N 21 
ZUJ C18 C19  DOUB Y N 22 
ZUJ C21 C20  DOUB Y N 23 
ZUJ C19 C20  SING Y N 24 
ZUJ C20 S23  SING N N 25 
ZUJ N26 S23  SING N N 26 
ZUJ O24 S23  DOUB N N 27 
ZUJ S23 O25  DOUB N N 28 
ZUJ C10 H101 SING N N 29 
ZUJ C10 H1   SING N N 30 
ZUJ C13 H132 SING N N 31 
ZUJ C13 H131 SING N N 32 
ZUJ C21 H211 SING N N 33 
ZUJ C22 H221 SING N N 34 
ZUJ C02 H021 SING N N 35 
ZUJ C03 H031 SING N N 36 
ZUJ C05 H051 SING N N 37 
ZUJ C09 H2   SING N N 38 
ZUJ C09 H091 SING N N 39 
ZUJ C18 H181 SING N N 40 
ZUJ C19 H191 SING N N 41 
ZUJ N16 H161 SING N N 42 
ZUJ N26 H261 SING N N 43 
ZUJ N26 H262 SING N N 44 
# 
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 
ZUJ SMILES           ACDLabs              12.01 "NS(=O)(=O)c1ccc(cc1)NC(=O)COc1ccc2CCC(=O)Oc2c1"                                                                                                
ZUJ InChI            InChI                1.06  "InChI=1S/C17H16N2O6S/c18-26(22,23)14-6-3-12(4-7-14)19-16(20)10-24-13-5-1-11-2-8-17(21)25-15(11)9-13/h1,3-7,9H,2,8,10H2,(H,19,20)(H2,18,22,23)" 
ZUJ InChIKey         InChI                1.06  VZWHIVSDDFPQBV-UHFFFAOYSA-N                                                                                                                     
ZUJ SMILES_CANONICAL CACTVS               3.385 "N[S](=O)(=O)c1ccc(NC(=O)COc2ccc3CCC(=O)Oc3c2)cc1"                                                                                              
ZUJ SMILES           CACTVS               3.385 "N[S](=O)(=O)c1ccc(NC(=O)COc2ccc3CCC(=O)Oc3c2)cc1"                                                                                              
ZUJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1NC(=O)COc2ccc3c(c2)OC(=O)CC3)S(=O)(=O)N"                                                                                              
ZUJ SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1NC(=O)COc2ccc3c(c2)OC(=O)CC3)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 
ZUJ "SYSTEMATIC NAME" ACDLabs              12.01 "2-[(2-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-N-(4-sulfamoylphenyl)acetamide"      
ZUJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[(2-oxidanylidene-3,4-dihydrochromen-7-yl)oxy]-~{N}-(4-sulfamoylphenyl)ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ZUJ "Create component" 2023-04-04 RCSB 
ZUJ "Initial release"  2024-04-03 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      ZUJ 
_pdbx_chem_comp_synonyms.name         "coumarin benzene sulfonamide SG1-51" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
