data_ZUS
# 
_chem_comp.id                                    ZUS 
_chem_comp.name                                  "2-[(2-oxo-2H-1-benzopyran-7-yl)oxy]-N-[(4-sulfamoylphenyl)methyl]acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H16 N2 O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_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                        388.394 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZUS 
_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        8SAG 
_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 
ZUS C10  C1  C 0 1 Y N N N N N -5.987 4.991  14.954 -4.044 0.852  1.197  C10  ZUS 1  
ZUS N12  N1  N 0 1 N N N N N N -2.830 6.444  13.248 -1.023 0.922  -0.000 N12  ZUS 2  
ZUS C13  C2  C 0 1 N N N N N N -1.722 7.255  13.636 0.258  1.339  -0.000 C13  ZUS 3  
ZUS C17  C3  C 0 1 Y N N N N N 1.766  8.406  12.295 3.753  0.246  0.001  C17  ZUS 4  
ZUS C20  C4  C 0 1 Y N N N N N 3.830  7.200  11.672 4.754  -1.929 0.008  C20  ZUS 5  
ZUS C21  C5  C 0 1 Y N N N N N 4.443  8.408  11.128 6.022  -1.336 0.002  C21  ZUS 6  
ZUS C22  C6  C 0 1 Y N N N N N 3.715  9.606  11.171 6.144  0.066  0.001  C22  ZUS 7  
ZUS C24  C7  C 0 1 N N N N N N 6.415  9.625  10.081 8.438  -1.520 0.002  C24  ZUS 8  
ZUS C05  C8  C 0 1 Y N N N N N -5.493 2.794  16.028 -5.863 -0.144 0.000  C05  ZUS 9  
ZUS C06  C9  C 0 1 Y N N N N N -6.391 3.816  15.646 -5.258 0.192  1.197  C06  ZUS 10 
ZUS C07  C10 C 0 1 Y N N N N N -4.143 3.027  15.669 -5.253 0.181  -1.197 C07  ZUS 11 
ZUS C08  C11 C 0 1 Y N N N N N -3.716 4.197  14.976 -4.044 0.851  -1.197 C08  ZUS 12 
ZUS C09  C12 C 0 1 Y N N N N N -4.642 5.203  14.606 -3.436 1.182  -0.000 C09  ZUS 13 
ZUS C11  C13 C 0 1 N N N N N N -4.202 6.508  13.838 -2.112 1.902  -0.001 C11  ZUS 14 
ZUS C14  C14 C 0 1 N N N N N N -0.278 7.148  12.972 1.378  0.331  0.001  C14  ZUS 15 
ZUS C18  C15 C 0 1 Y N N N N N 2.353  9.592  11.767 5.000  0.849  0.000  C18  ZUS 16 
ZUS C19  C16 C 0 1 Y N N N N N 2.522  7.181  12.245 3.638  -1.143 0.007  C19  ZUS 17 
ZUS C23  C17 C 0 1 N N N N N N 5.826  8.425  10.522 7.237  -2.154 0.003  C23  ZUS 18 
ZUS C25  C18 C 0 1 N N N N N N 5.657  10.858 10.268 8.486  -0.110 -0.008 C25  ZUS 19 
ZUS N01  N2  N 0 1 N N N N N N -5.353 -0.075 16.190 -8.597 0.169  -0.007 N01  ZUS 20 
ZUS O03  O1  O 0 1 N N N N N N -5.629 1.317  18.303 -7.500 -1.661 -1.246 O03  ZUS 21 
ZUS O04  O2  O 0 1 N N N N N N -7.475 1.151  16.874 -7.505 -1.650 1.253  O04  ZUS 22 
ZUS O15  O3  O 0 1 N N N N N N 0.460  8.395  12.866 2.634  1.014  0.000  O15  ZUS 23 
ZUS O16  O4  O 0 1 N N N N N N -1.882 8.093  14.540 0.510  2.525  -0.001 O16  ZUS 24 
ZUS O26  O5  O 0 1 N N N N N N 4.299  10.784 10.647 7.369  0.634  -0.004 O26  ZUS 25 
ZUS O27  O6  O 0 1 N N N N N N 6.145  11.987 10.113 9.570  0.446  -0.009 O27  ZUS 26 
ZUS S02  S1  S 0 1 N N N N N N -6.055 1.247  16.947 -7.410 -0.986 0.001  S02  ZUS 27 
ZUS H101 H1  H 0 0 N N N N N N -6.726 5.733  14.691 -3.571 1.115  2.132  H101 ZUS 28 
ZUS H121 H2  H 0 0 N N N N N N -2.676 5.776  12.520 -1.225 -0.027 0.001  H121 ZUS 29 
ZUS H201 H3  H 0 0 N N N N N N 4.392  6.278  11.640 4.659  -3.005 0.014  H201 ZUS 30 
ZUS H241 H4  H 0 0 N N N N N N 7.392  9.633  9.621  9.353  -2.093 -0.001 H241 ZUS 31 
ZUS H061 H5  H 0 0 N N N N N N -7.436 3.699  15.892 -5.734 -0.062 2.133  H061 ZUS 32 
ZUS H071 H6  H 0 0 N N N N N N -3.404 2.285  15.932 -5.725 -0.082 -2.132 H071 ZUS 33 
ZUS H081 H7  H 0 0 N N N N N N -2.672 4.318  14.729 -3.567 1.105  -2.133 H081 ZUS 34 
ZUS H112 H8  H 0 0 N N N N N N -4.234 7.350  14.545 -2.039 2.528  0.889  H112 ZUS 35 
ZUS H111 H9  H 0 0 N N N N N N -4.919 6.686  13.023 -2.039 2.526  -0.891 H111 ZUS 36 
ZUS H142 H10 H 0 0 N N N N N N -0.402 6.741  11.958 1.305  -0.294 0.891  H142 ZUS 37 
ZUS H141 H11 H 0 0 N N N N N N 0.321  6.451  13.576 1.305  -0.295 -0.889 H141 ZUS 38 
ZUS H181 H12 H 0 0 N N N N N N 1.789  10.513 11.801 5.081  1.926  -0.001 H181 ZUS 39 
ZUS H191 H13 H 0 0 N N N N N N 2.107  6.263  12.634 2.660  -1.600 0.012  H191 ZUS 40 
ZUS H231 H14 H 0 0 N N N N N N 6.373  7.499  10.425 7.179  -3.233 0.004  H231 ZUS 41 
ZUS H012 H15 H 0 0 N N N N N N -5.633 -0.914 16.656 -9.451 -0.015 -0.428 H012 ZUS 42 
ZUS H011 H16 H 0 0 N N N N N N -5.650 -0.109 15.236 -8.438 1.031  0.409  H011 ZUS 43 
# 
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 
ZUS C24 C25  SING N N 1  
ZUS C24 C23  DOUB N N 2  
ZUS O27 C25  DOUB N N 3  
ZUS C25 O26  SING N N 4  
ZUS C23 C21  SING N N 5  
ZUS O26 C22  SING N N 6  
ZUS C21 C22  DOUB Y N 7  
ZUS C21 C20  SING Y N 8  
ZUS C22 C18  SING Y N 9  
ZUS C20 C19  DOUB Y N 10 
ZUS C18 C17  DOUB Y N 11 
ZUS C19 C17  SING Y N 12 
ZUS C17 O15  SING N N 13 
ZUS O15 C14  SING N N 14 
ZUS C14 C13  SING N N 15 
ZUS N12 C13  SING N N 16 
ZUS N12 C11  SING N N 17 
ZUS C13 O16  DOUB N N 18 
ZUS C11 C09  SING N N 19 
ZUS C09 C10  DOUB Y N 20 
ZUS C09 C08  SING Y N 21 
ZUS C10 C06  SING Y N 22 
ZUS C08 C07  DOUB Y N 23 
ZUS C06 C05  DOUB Y N 24 
ZUS C07 C05  SING Y N 25 
ZUS C05 S02  SING N N 26 
ZUS N01 S02  SING N N 27 
ZUS O04 S02  DOUB N N 28 
ZUS S02 O03  DOUB N N 29 
ZUS C10 H101 SING N N 30 
ZUS N12 H121 SING N N 31 
ZUS C20 H201 SING N N 32 
ZUS C24 H241 SING N N 33 
ZUS C06 H061 SING N N 34 
ZUS C07 H071 SING N N 35 
ZUS C08 H081 SING N N 36 
ZUS C11 H112 SING N N 37 
ZUS C11 H111 SING N N 38 
ZUS C14 H142 SING N N 39 
ZUS C14 H141 SING N N 40 
ZUS C18 H181 SING N N 41 
ZUS C19 H191 SING N N 42 
ZUS C23 H231 SING N N 43 
ZUS N01 H012 SING N N 44 
ZUS N01 H011 SING N N 45 
# 
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 
ZUS SMILES           ACDLabs              12.01 "NS(=O)(=O)c1ccc(cc1)CNC(=O)COc1ccc2C=CC(=O)Oc2c1"                                                                                            
ZUS InChI            InChI                1.06  "InChI=1S/C18H16N2O6S/c19-27(23,24)15-6-1-12(2-7-15)10-20-17(21)11-25-14-5-3-13-4-8-18(22)26-16(13)9-14/h1-9H,10-11H2,(H,20,21)(H2,19,23,24)" 
ZUS InChIKey         InChI                1.06  HEUYOCWZUGZHBD-UHFFFAOYSA-N                                                                                                                   
ZUS SMILES_CANONICAL CACTVS               3.385 "N[S](=O)(=O)c1ccc(CNC(=O)COc2ccc3C=CC(=O)Oc3c2)cc1"                                                                                          
ZUS SMILES           CACTVS               3.385 "N[S](=O)(=O)c1ccc(CNC(=O)COc2ccc3C=CC(=O)Oc3c2)cc1"                                                                                          
ZUS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CNC(=O)COc2ccc3c(c2)OC(=O)C=C3)S(=O)(=O)N"                                                                                          
ZUS SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CNC(=O)COc2ccc3c(c2)OC(=O)C=C3)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 
ZUS "SYSTEMATIC NAME" ACDLabs              12.01 "2-[(2-oxo-2H-1-benzopyran-7-yl)oxy]-N-[(4-sulfamoylphenyl)methyl]acetamide"    
ZUS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-(2-oxidanylidenechromen-7-yl)oxy-~{N}-[(4-sulfamoylphenyl)methyl]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 
ZUS "Create component" 2023-04-04 RCSB 
ZUS "Initial release"  2024-04-03 RCSB 
# 
