data_A1H17
# 
_chem_comp.id                                    A1H17 
_chem_comp.name                                  "5-[[3,4-bis(chloranyl)-1~{H}-indol-7-yl]sulfamoyl]-~{N},~{N},3-trimethyl-furan-2-carboxamide;ethane" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H15 Cl2 N3 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-15 
_chem_comp.pdbx_modified_date                    2024-05-14 
_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                        416.279 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H17 
_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        8ROX 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
A1H17 C1  C1  C  0 1 Y N N N N N 120.678 103.244 131.540 3.292  -0.035 1.605  C1  A1H17 1  
A1H17 C2  C2  C  0 1 Y N N N N N 119.400 103.434 132.071 2.845  -1.327 1.288  C2  A1H17 2  
A1H17 C3  C3  C  0 1 Y N N N N N 119.511 104.347 133.062 2.253  -1.257 0.075  C3  A1H17 3  
A1H17 C7  C4  C  0 1 N N N N N N 123.168 103.078 134.284 1.802  2.263  -1.539 C7  A1H17 4  
A1H17 C8  C5  C  0 1 Y N N N N N 119.886 104.051 136.174 -0.912 -1.578 -0.567 C8  A1H17 5  
A1H17 C9  C6  C  0 1 Y N N N N N 119.571 102.721 135.898 -0.753 -0.810 -1.706 C9  A1H17 6  
A1H17 C10 C7  C  0 1 Y N N N N N 120.088 101.695 136.667 -1.585 0.274  -1.949 C10 A1H17 7  
A1H17 C11 C8  C  0 1 Y N N N N N 120.940 101.977 137.716 -2.576 0.601  -1.066 C11 A1H17 8  
A1H17 C12 C9  C  0 1 Y N N N N N 121.297 103.283 138.029 -2.756 -0.161 0.093  C12 A1H17 9  
A1H17 C13 C10 C  0 1 Y N N N N N 120.759 104.314 137.237 -1.919 -1.260 0.347  C13 A1H17 10 
A1H17 C14 C11 C  0 1 Y N N N N N 122.060 105.259 138.784 -3.381 -1.103 2.048  C14 A1H17 11 
A1H17 C15 C12 C  0 1 Y N N N N N 122.126 103.919 139.012 -3.691 -0.093 1.220  C15 A1H17 12 
A1H17 N   N1  N  0 1 N N N N N N 123.719 103.813 133.151 2.711  2.908  -0.589 N   A1H17 13 
A1H17 C   C13 C  0 1 N N N N N N 121.002 102.316 130.410 4.018  0.383  2.857  C   A1H17 14 
A1H17 O   O1  O  0 1 Y N N N N N 120.812 104.754 133.203 2.315  0.007  -0.363 O   A1H17 15 
A1H17 C4  C14 C  0 1 Y N N N N N 121.502 104.051 132.244 2.945  0.768  0.556  C4  A1H17 16 
A1H17 C5  C15 C  0 1 N N N N N N 122.958 104.292 132.161 3.211  2.206  0.448  C5  A1H17 17 
A1H17 C6  C16 C  0 1 N N N N N N 125.165 103.999 133.163 3.078  4.316  -0.765 C6  A1H17 18 
A1H17 N1  N2  N  0 1 N N N N N N 119.377 105.125 135.392 -0.072 -2.673 -0.334 N1  A1H17 19 
A1H17 N2  N3  N  0 1 Y N N N N N 121.240 105.508 137.719 -2.325 -1.813 1.543  N2  A1H17 20 
A1H17 O1  O2  O  0 1 N N N N N N 123.417 104.910 131.209 3.884  2.766  1.294  O1  A1H17 21 
A1H17 O2  O3  O  0 1 N N N N N N 118.145 106.326 133.625 1.529  -2.255 -2.165 O2  A1H17 22 
A1H17 O3  O4  O  0 1 N N N N N N 117.326 104.134 134.425 2.130  -3.786 -0.284 O3  A1H17 23 
A1H17 S   S1  S  0 1 N N N N N N 118.408 105.002 134.090 1.519  -2.606 -0.789 S   A1H17 24 
A1H17 CL  CL1 CL 0 0 N N N N N N 123.046 103.121 140.260 -4.957 1.073  1.441  CL  A1H17 25 
A1H17 CL1 CL2 CL 0 0 N N N N N N 121.568 100.660 138.652 -3.608 1.961  -1.382 CL1 A1H17 26 
A1H17 H1  H1  H  0 1 N N N N N N 118.493 102.943 131.750 2.953  -2.212 1.898  H1  A1H17 27 
A1H17 H2  H2  H  0 1 N N N N N N 123.982 102.787 134.964 2.382  1.745  -2.303 H2  A1H17 28 
A1H17 H3  H3  H  0 1 N N N N N N 122.452 103.717 134.822 1.173  1.546  -1.011 H3  A1H17 29 
A1H17 H4  H4  H  0 1 N N N N N N 122.654 102.176 133.921 1.173  3.019  -2.010 H4  A1H17 30 
A1H17 H5  H5  H  0 1 N N N N N N 118.914 102.489 135.072 0.026  -1.056 -2.413 H5  A1H17 31 
A1H17 H6  H6  H  0 1 N N N N N N 119.825 100.671 136.447 -1.449 0.865  -2.843 H6  A1H17 32 
A1H17 H7  H7  H  0 1 N N N N N N 122.578 106.013 139.358 -3.890 -1.323 2.976  H7  A1H17 33 
A1H17 H8  H8  H  0 1 N N N N N N 120.912 102.855 129.455 5.093  0.285  2.703  H8  A1H17 34 
A1H17 H9  H9  H  0 1 N N N N N N 122.030 101.943 130.525 3.778  1.421  3.086  H9  A1H17 35 
A1H17 H10 H10 H  0 1 N N N N N N 120.301 101.468 130.420 3.710  -0.253 3.686  H10 A1H17 36 
A1H17 H11 H11 H  0 1 N N N N N N 125.588 103.528 134.062 2.366  4.946  -0.231 H11 A1H17 37 
A1H17 H12 H12 H  0 1 N N N N N N 125.602 103.535 132.266 4.080  4.483  -0.369 H12 A1H17 38 
A1H17 H13 H13 H  0 1 N N N N N N 125.396 105.074 133.169 3.060  4.565  -1.826 H13 A1H17 39 
A1H17 H14 H14 H  0 1 N N N N N N 120.186 105.616 135.068 -0.421 -3.470 0.094  H14 A1H17 40 
A1H17 H15 H15 H  0 1 N N N N N N 121.025 106.412 137.350 -1.921 -2.588 1.964  H15 A1H17 41 
# 
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 
A1H17 C   C1  SING N N 1  
A1H17 O1  C5  DOUB N N 2  
A1H17 C1  C2  SING Y N 3  
A1H17 C1  C4  DOUB Y N 4  
A1H17 C2  C3  DOUB Y N 5  
A1H17 C5  C4  SING N N 6  
A1H17 C5  N   SING N N 7  
A1H17 C4  O   SING Y N 8  
A1H17 C3  O   SING Y N 9  
A1H17 C3  S   SING N N 10 
A1H17 N   C6  SING N N 11 
A1H17 N   C7  SING N N 12 
A1H17 O2  S   DOUB N N 13 
A1H17 S   O3  DOUB N N 14 
A1H17 S   N1  SING N N 15 
A1H17 N1  C8  SING N N 16 
A1H17 C9  C8  DOUB Y N 17 
A1H17 C9  C10 SING Y N 18 
A1H17 C8  C13 SING Y N 19 
A1H17 C10 C11 DOUB Y N 20 
A1H17 C13 N2  SING Y N 21 
A1H17 C13 C12 DOUB Y N 22 
A1H17 C11 C12 SING Y N 23 
A1H17 C11 CL1 SING N N 24 
A1H17 N2  C14 SING Y N 25 
A1H17 C12 C15 SING Y N 26 
A1H17 C14 C15 DOUB Y N 27 
A1H17 C15 CL  SING N N 28 
A1H17 C2  H1  SING N N 29 
A1H17 C7  H2  SING N N 30 
A1H17 C7  H3  SING N N 31 
A1H17 C7  H4  SING N N 32 
A1H17 C9  H5  SING N N 33 
A1H17 C10 H6  SING N N 34 
A1H17 C14 H7  SING N N 35 
A1H17 C   H8  SING N N 36 
A1H17 C   H9  SING N N 37 
A1H17 C   H10 SING N N 38 
A1H17 C6  H11 SING N N 39 
A1H17 C6  H12 SING N N 40 
A1H17 C6  H13 SING N N 41 
A1H17 N1  H14 SING N N 42 
A1H17 N2  H15 SING N N 43 
# 
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 
A1H17 InChI            InChI                1.06  "InChI=1S/C16H15Cl2N3O4S/c1-8-6-12(25-15(8)16(22)21(2)3)26(23,24)20-11-5-4-9(17)13-10(18)7-19-14(11)13/h4-7,19-20H,1-3H3" 
A1H17 InChIKey         InChI                1.06  XQZSOWNOTOQJFP-UHFFFAOYSA-N                                                                                               
A1H17 SMILES_CANONICAL CACTVS               3.385 "CN(C)C(=O)c1oc(cc1C)[S](=O)(=O)Nc2ccc(Cl)c3c(Cl)c[nH]c23"                                                                
A1H17 SMILES           CACTVS               3.385 "CN(C)C(=O)c1oc(cc1C)[S](=O)(=O)Nc2ccc(Cl)c3c(Cl)c[nH]c23"                                                                
A1H17 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(oc1C(=O)N(C)C)S(=O)(=O)Nc2ccc(c3c2[nH]cc3Cl)Cl"                                                                    
A1H17 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(oc1C(=O)N(C)C)S(=O)(=O)Nc2ccc(c3c2[nH]cc3Cl)Cl"                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1H17 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "5-[[3,4-bis(chloranyl)-1~{H}-indol-7-yl]sulfamoyl]-~{N},~{N},3-trimethyl-furan-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H17 "Create component" 2024-01-15 PDBE 
A1H17 "Initial release"  2024-04-03 RCSB 
A1H17 "Modify formula"   2024-05-14 PDBE 
# 
