data_1T2
# 
_chem_comp.id                                    1T2 
_chem_comp.name                                  "5-chloranyl-3-[(4-methylsulfonylphenyl)carbonylamino]-1-benzofuran-2-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H12 Cl N O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-10-25 
_chem_comp.pdbx_modified_date                    2025-10-24 
_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                        393.798 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1T2 
_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        8H60 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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_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 
1T2 C01  C1  C  0 1 Y N N N N N -14.613 -43.037 -0.203 -3.881 2.352  -0.166 C01  1T2 1  
1T2 C02  C2  C  0 1 Y N N N N N -15.163 -44.299 0.018  -5.175 1.847  -0.130 C02  1T2 2  
1T2 C03  C3  C  0 1 Y N N N N N -14.322 -45.382 0.239  -5.399 0.489  -0.084 C03  1T2 3  
1T2 C04  C4  C  0 1 Y N N N N N -12.929 -45.205 0.244  -4.325 -0.394 -0.073 C04  1T2 4  
1T2 C05  C5  C  0 1 Y N N N N N -12.375 -43.951 0.016  -3.016 0.117  -0.109 C05  1T2 5  
1T2 C06  C6  C  0 1 Y N N N N N -13.229 -42.864 -0.208 -2.802 1.495  -0.156 C06  1T2 6  
1T2 C08  C7  C  0 1 Y N N N N N -10.790 -45.529 0.358  -2.958 -2.152 -0.040 C08  1T2 7  
1T2 C09  C8  C  0 1 Y N N N N N -10.933 -44.162 0.097  -2.128 -1.052 -0.087 C09  1T2 8  
1T2 C11  C9  C  0 1 N N N N N N -9.447  -46.239 0.526  -2.529 -3.501 -0.004 C11  1T2 9  
1T2 C15  C10 C  0 1 N N N N N N -9.843  -41.794 -0.097 -0.059 -0.015 0.421  C15  1T2 10 
1T2 C16  C11 C  0 1 Y N N N N N -8.522  -41.053 -0.291 1.413  0.041  0.300  C16  1T2 11 
1T2 C18  C12 C  0 1 Y N N N N N -8.480  -39.666 -0.305 2.122  1.112  0.849  C18  1T2 12 
1T2 C19  C13 C  0 1 Y N N N N N -7.268  -39.018 -0.481 3.496  1.157  0.732  C19  1T2 13 
1T2 C20  C14 C  0 1 Y N N N N N -6.108  -39.763 -0.653 4.171  0.146  0.073  C20  1T2 14 
1T2 C21  C15 C  0 1 Y N N N N N -6.147  -41.147 -0.643 3.475  -0.918 -0.473 C21  1T2 15 
1T2 C22  C16 C  0 1 Y N N N N N -7.360  -41.790 -0.463 2.102  -0.979 -0.359 C22  1T2 16 
1T2 C26  C17 C  0 1 N N N N N N -3.133  -40.077 -0.790 6.210  1.118  -1.627 C26  1T2 17 
1T2 N14  N1  N  0 1 N N N N N N -9.810  -43.247 -0.066 -0.740 -1.050 -0.109 N14  1T2 18 
1T2 O07  O1  O  0 1 Y N N N N N -11.963 -46.088 0.441  -4.246 -1.740 -0.032 O07  1T2 19 
1T2 O12  O2  O  0 1 N N N N N N -9.389  -47.494 0.607  -3.431 -4.492 0.160  O12  1T2 20 
1T2 O13  O3  O  0 1 N N N N N N -8.390  -45.559 0.583  -1.347 -3.768 -0.120 O13  1T2 21 
1T2 O17  O4  O  0 1 N N N N N N -10.848 -41.183 0.014  -0.655 0.872  1.000  O17  1T2 22 
1T2 O24  O5  O  0 1 N N N N N N -4.400  -37.814 0.049  6.342  0.994  1.035  O24  1T2 23 
1T2 O25  O6  O  0 1 N N N N N N -4.508  -38.191 -2.173 6.320  -1.142 -0.213 O25  1T2 24 
1T2 S23  S1  S  0 1 N N N N N N -4.524  -38.915 -0.898 5.925  0.216  -0.079 S23  1T2 25 
1T2 CL10 CL1 CL 0 0 N N N N N N -15.687 -41.644 -0.505 -3.623 4.067  -0.231 CL10 1T2 26 
1T2 H1   H1  H  0 1 N N N N N N -16.235 -44.433 0.017  -6.014 2.527  -0.138 H1   1T2 27 
1T2 H2   H2  H  0 1 N N N N N N -14.741 -46.363 0.408  -6.410 0.109  -0.056 H2   1T2 28 
1T2 H3   H3  H  0 1 N N N N N N -12.813 -41.884 -0.386 -1.797 1.888  -0.184 H3   1T2 29 
1T2 H4   H4  H  0 1 N N N N N N -9.388  -39.094 -0.179 1.596  1.902  1.363  H4   1T2 30 
1T2 H5   H5  H  0 1 N N N N N N -7.225  -37.939 -0.484 4.045  1.985  1.156  H5   1T2 31 
1T2 H6   H6  H  0 1 N N N N N N -5.240  -41.719 -0.774 4.009  -1.704 -0.987 H6   1T2 32 
1T2 H7   H7  H  0 1 N N N N N N -7.401  -42.869 -0.457 1.559  -1.810 -0.786 H7   1T2 33 
1T2 H8   H8  H  0 1 N N N N N N -3.170  -40.605 0.174  5.752  0.574  -2.453 H8   1T2 34 
1T2 H9   H9  H  0 1 N N N N N N -3.200  -40.807 -1.610 5.768  2.111  -1.555 H9   1T2 35 
1T2 H10  H10 H  0 1 N N N N N N -2.186  -39.523 -0.869 7.282  1.209  -1.802 H10  1T2 36 
1T2 H11  H11 H  0 1 N N N N N N -8.909  -43.669 -0.169 -0.260 -1.793 -0.507 H11  1T2 37 
1T2 H12  H12 H  0 1 N N N N N N -8.484  -47.764 0.707  -3.044 -5.378 0.171  H12  1T2 38 
# 
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 
1T2 O25  S23 DOUB N N 1  
1T2 S23  C26 SING N N 2  
1T2 S23  C20 SING N N 3  
1T2 S23  O24 DOUB N N 4  
1T2 C20  C21 DOUB Y N 5  
1T2 C20  C19 SING Y N 6  
1T2 C21  C22 SING Y N 7  
1T2 CL10 C01 SING N N 8  
1T2 C19  C18 DOUB Y N 9  
1T2 C22  C16 DOUB Y N 10 
1T2 C18  C16 SING Y N 11 
1T2 C16  C15 SING N N 12 
1T2 C06  C01 DOUB Y N 13 
1T2 C06  C05 SING Y N 14 
1T2 C01  C02 SING Y N 15 
1T2 C15  N14 SING N N 16 
1T2 C15  O17 DOUB N N 17 
1T2 N14  C09 SING N N 18 
1T2 C05  C09 SING Y N 19 
1T2 C05  C04 DOUB Y N 20 
1T2 C02  C03 DOUB Y N 21 
1T2 C09  C08 DOUB Y N 22 
1T2 C03  C04 SING Y N 23 
1T2 C04  O07 SING Y N 24 
1T2 C08  O07 SING Y N 25 
1T2 C08  C11 SING N N 26 
1T2 C11  O13 DOUB N N 27 
1T2 C11  O12 SING N N 28 
1T2 C02  H1  SING N N 29 
1T2 C03  H2  SING N N 30 
1T2 C06  H3  SING N N 31 
1T2 C18  H4  SING N N 32 
1T2 C19  H5  SING N N 33 
1T2 C21  H6  SING N N 34 
1T2 C22  H7  SING N N 35 
1T2 C26  H8  SING N N 36 
1T2 C26  H9  SING N N 37 
1T2 C26  H10 SING N N 38 
1T2 N14  H11 SING N N 39 
1T2 O12  H12 SING N N 40 
# 
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 
1T2 InChI            InChI                1.06  "InChI=1S/C17H12ClNO6S/c1-26(23,24)11-5-2-9(3-6-11)16(20)19-14-12-8-10(18)4-7-13(12)25-15(14)17(21)22/h2-8H,1H3,(H,19,20)(H,21,22)" 
1T2 InChIKey         InChI                1.06  CTIKDWINEZJFSB-UHFFFAOYSA-N                                                                                                         
1T2 SMILES_CANONICAL CACTVS               3.385 "C[S](=O)(=O)c1ccc(cc1)C(=O)Nc2c(oc3ccc(Cl)cc23)C(O)=O"                                                                             
1T2 SMILES           CACTVS               3.385 "C[S](=O)(=O)c1ccc(cc1)C(=O)Nc2c(oc3ccc(Cl)cc23)C(O)=O"                                                                             
1T2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CS(=O)(=O)c1ccc(cc1)C(=O)Nc2c3cc(ccc3oc2C(=O)O)Cl"                                                                                 
1T2 SMILES           "OpenEye OEToolkits" 2.0.7 "CS(=O)(=O)c1ccc(cc1)C(=O)Nc2c3cc(ccc3oc2C(=O)O)Cl"                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           1T2 
_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-chloranyl-3-[(4-methylsulfonylphenyl)carbonylamino]-1-benzofuran-2-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
1T2 "Create component" 2022-10-25 PDBC 
1T2 "Initial release"  2025-10-29 RCSB 
# 
