data_A1AOP
# 
_chem_comp.id                                    A1AOP 
_chem_comp.name                                  "5-fluoro-N-[2-(methanesulfonyl)-4-(pyridin-4-yl)phenyl]-3-methyl-1-benzothiophene-2-sulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H17 F N2 O4 S3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-19 
_chem_comp.pdbx_modified_date                    2025-02-28 
_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                        476.564 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AOP 
_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        7H6E 
_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 
A1AOP C2  C1  C 0 1 Y N N N N N -2.438 12.539 3.847  -2.207 -1.091 0.144  C2  A1AOP 1  
A1AOP C4  C2  C 0 1 Y N N N N N 0.924  12.182 0.583  2.482  -1.021 -0.259 C4  A1AOP 2  
A1AOP C5  C3  C 0 1 Y N N N N N -2.749 11.231 3.896  -3.120 -0.522 0.905  C5  A1AOP 3  
A1AOP F27 F1  F 0 1 N N N N N N -6.863 8.926  3.563  -6.769 2.776  0.416  F27 A1AOP 4  
A1AOP C23 C4  C 0 1 Y N N N N N -6.189 10.043 3.552  -5.752 2.043  -0.087 C23 A1AOP 5  
A1AOP C26 C5  C 0 1 Y N N N N N -6.926 11.250 3.359  -5.419 2.154  -1.432 C26 A1AOP 6  
A1AOP C19 C6  C 0 1 Y N N N N N -6.226 12.406 3.364  -4.389 1.408  -1.953 C19 A1AOP 7  
A1AOP C10 C7  C 0 1 Y N N N N N -4.874 12.270 3.567  -3.661 0.539  -1.134 C10 A1AOP 8  
A1AOP S3  S1  S 0 1 Y N N N N N -3.767 13.614 3.648  -2.309 -0.522 -1.511 S3  A1AOP 9  
A1AOP C17 C8  C 0 1 Y N N N N N -4.869 9.858  3.651  -5.053 1.193  0.734  C17 A1AOP 10 
A1AOP C8  C9  C 0 1 Y N N N N N -4.160 11.054 3.723  -3.988 0.421  0.220  C8  A1AOP 11 
A1AOP C25 C10 C 0 1 N N N N N N -1.730 10.123 4.122  -3.254 -0.827 2.375  C25 A1AOP 12 
A1AOP S1  S2  S 0 1 N N N N N N -0.858 13.260 4.033  -1.029 -2.269 0.717  S1  A1AOP 13 
A1AOP O12 O1  O 0 1 N N N N N N -1.213 14.652 3.923  -0.663 -1.865 2.029  O12 A1AOP 14 
A1AOP O13 O2  O 0 1 N N N N N N -0.305 12.604 5.220  -1.566 -3.551 0.421  O13 A1AOP 15 
A1AOP N7  N1  N 0 1 N N N N N N 0.246  12.667 2.842  0.327  -2.102 -0.219 N7  A1AOP 16 
A1AOP C9  C11 C 0 1 Y N N N N N 0.076  12.889 1.463  1.100  -0.945 -0.127 C9  A1AOP 17 
A1AOP C18 C12 C 0 1 Y N N N N N -0.907 13.759 0.930  0.487  0.283  0.098  C18 A1AOP 18 
A1AOP C21 C13 C 0 1 Y N N N N N -1.018 13.916 -0.416 1.249  1.428  0.190  C21 A1AOP 19 
A1AOP C14 C14 C 0 1 Y N N N N N -0.146 13.199 -1.274 2.636  1.354  0.057  C14 A1AOP 20 
A1AOP C22 C15 C 0 1 Y N N N N N -0.244 13.324 -2.729 3.458  2.583  0.162  C22 A1AOP 21 
A1AOP C30 C16 C 0 1 Y N N N N N 0.243  12.218 -3.551 2.863  3.829  0.382  C30 A1AOP 22 
A1AOP C28 C17 C 0 1 Y N N N N N 0.173  12.369 -4.939 3.665  4.947  0.474  C28 A1AOP 23 
A1AOP C31 C18 C 0 1 Y N N N N N -0.821 14.518 -3.292 4.851  2.527  0.051  C31 A1AOP 24 
A1AOP C29 C19 C 0 1 Y N N N N N -0.877 14.625 -4.685 5.578  3.695  0.155  C29 A1AOP 25 
A1AOP N20 N2  N 0 1 Y N N N N N -0.385 13.558 -5.493 4.976  4.851  0.357  N20 A1AOP 26 
A1AOP C11 C20 C 0 1 Y N N N N N 0.875  12.354 -0.764 3.248  0.120  -0.162 C11 A1AOP 27 
A1AOP S6  S3  S 0 1 N N N N N N 2.110  11.143 1.214  3.255  -2.579 -0.543 S6  A1AOP 28 
A1AOP O15 O3  O 0 1 N N N N N N 2.865  10.731 0.052  2.541  -3.128 -1.643 O15 A1AOP 29 
A1AOP O16 O4  O 0 1 N N N N N N 2.970  11.951 2.050  4.638  -2.270 -0.648 O16 A1AOP 30 
A1AOP C24 C21 C 0 1 N N N N N N 1.186  9.792  1.946  2.927  -3.529 0.967  C24 A1AOP 31 
A1AOP H1  H1  H 0 1 N N N N N N -7.996 11.240 3.215  -5.977 2.822  -2.072 H1  A1AOP 32 
A1AOP H2  H2  H 0 1 N N N N N N -6.696 13.368 3.219  -4.135 1.499  -2.999 H2  A1AOP 33 
A1AOP H3  H3  H 0 1 N N N N N N -4.402 8.884  3.673  -5.319 1.114  1.777  H3  A1AOP 34 
A1AOP H4  H4  H 0 1 N N N N N N -1.342 9.777  3.152  -2.631 -0.139 2.947  H4  A1AOP 35 
A1AOP H5  H5  H 0 1 N N N N N N -0.900 10.508 4.733  -4.295 -0.710 2.677  H5  A1AOP 36 
A1AOP H6  H6  H 0 1 N N N N N N -2.211 9.283  4.645  -2.934 -1.851 2.565  H6  A1AOP 37 
A1AOP H7  H7  H 0 1 N N N N N N 0.272  11.674 2.960  0.583  -2.809 -0.831 H7  A1AOP 38 
A1AOP H8  H8  H 0 1 N N N N N N -1.568 14.297 1.593  -0.586 0.340  0.200  H8  A1AOP 39 
A1AOP H9  H9  H 0 1 N N N N N N -1.763 14.580 -0.828 0.773  2.381  0.363  H9  A1AOP 40 
A1AOP H10 H10 H 0 1 N N N N N N 0.641  11.319 -3.104 1.790  3.914  0.478  H10 A1AOP 41 
A1AOP H11 H11 H 0 1 N N N N N N 0.540  11.588 -5.589 3.214  5.914  0.643  H11 A1AOP 42 
A1AOP H12 H12 H 0 1 N N N N N N -1.199 15.306 -2.658 5.350  1.584  -0.115 H12 A1AOP 43 
A1AOP H13 H13 H 0 1 N N N N N N -1.290 15.510 -5.146 6.654  3.661  0.071  H13 A1AOP 44 
A1AOP H14 H14 H 0 1 N N N N N N 1.583  11.868 -1.419 4.322  0.061  -0.264 H14 A1AOP 45 
A1AOP H15 H15 H 0 1 N N N N N N 0.632  10.159 2.823  1.851  -3.628 1.107  H15 A1AOP 46 
A1AOP H16 H16 H 0 1 N N N N N N 0.478  9.389  1.207  3.375  -4.519 0.877  H16 A1AOP 47 
A1AOP H17 H17 H 0 1 N N N N N N 1.881  8.999  2.257  3.359  -3.011 1.823  H17 A1AOP 48 
# 
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 
A1AOP N20 C28 DOUB Y N 1  
A1AOP N20 C29 SING Y N 2  
A1AOP C28 C30 SING Y N 3  
A1AOP C29 C31 DOUB Y N 4  
A1AOP C30 C22 DOUB Y N 5  
A1AOP C31 C22 SING Y N 6  
A1AOP C22 C14 SING N N 7  
A1AOP C14 C11 DOUB Y N 8  
A1AOP C14 C21 SING Y N 9  
A1AOP C11 C4  SING Y N 10 
A1AOP C21 C18 DOUB Y N 11 
A1AOP O15 S6  DOUB N N 12 
A1AOP C4  S6  SING N N 13 
A1AOP C4  C9  DOUB Y N 14 
A1AOP C18 C9  SING Y N 15 
A1AOP S6  C24 SING N N 16 
A1AOP S6  O16 DOUB N N 17 
A1AOP C9  N7  SING N N 18 
A1AOP N7  S1  SING N N 19 
A1AOP C26 C19 DOUB Y N 20 
A1AOP C26 C23 SING Y N 21 
A1AOP C19 C10 SING Y N 22 
A1AOP F27 C23 SING N N 23 
A1AOP C23 C17 DOUB Y N 24 
A1AOP C10 S3  SING Y N 25 
A1AOP C10 C8  DOUB Y N 26 
A1AOP C17 C8  SING Y N 27 
A1AOP S3  C2  SING Y N 28 
A1AOP C8  C5  SING Y N 29 
A1AOP C2  C5  DOUB Y N 30 
A1AOP C2  S1  SING N N 31 
A1AOP C5  C25 SING N N 32 
A1AOP O12 S1  DOUB N N 33 
A1AOP S1  O13 DOUB N N 34 
A1AOP C26 H1  SING N N 35 
A1AOP C19 H2  SING N N 36 
A1AOP C17 H3  SING N N 37 
A1AOP C25 H4  SING N N 38 
A1AOP C25 H5  SING N N 39 
A1AOP C25 H6  SING N N 40 
A1AOP N7  H7  SING N N 41 
A1AOP C18 H8  SING N N 42 
A1AOP C21 H9  SING N N 43 
A1AOP C30 H10 SING N N 44 
A1AOP C28 H11 SING N N 45 
A1AOP C31 H12 SING N N 46 
A1AOP C29 H13 SING N N 47 
A1AOP C11 H14 SING N N 48 
A1AOP C24 H15 SING N N 49 
A1AOP C24 H16 SING N N 50 
A1AOP C24 H17 SING N N 51 
# 
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 
A1AOP SMILES           ACDLabs              12.01 "CS(=O)(=O)c1cc(ccc1NS(=O)(=O)c1sc2ccc(F)cc2c1C)c1ccncc1"                                                                                 
A1AOP InChI            InChI                1.06  "InChI=1S/C21H17FN2O4S3/c1-13-17-12-16(22)4-6-19(17)29-21(13)31(27,28)24-18-5-3-15(11-20(18)30(2,25)26)14-7-9-23-10-8-14/h3-12,24H,1-2H3" 
A1AOP InChIKey         InChI                1.06  XLVCHEKKOPQXJW-UHFFFAOYSA-N                                                                                                               
A1AOP SMILES_CANONICAL CACTVS               3.385 "Cc1c2cc(F)ccc2sc1[S](=O)(=O)Nc3ccc(cc3[S](C)(=O)=O)c4ccncc4"                                                                             
A1AOP SMILES           CACTVS               3.385 "Cc1c2cc(F)ccc2sc1[S](=O)(=O)Nc3ccc(cc3[S](C)(=O)=O)c4ccncc4"                                                                             
A1AOP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c2cc(ccc2sc1S(=O)(=O)Nc3ccc(cc3S(=O)(=O)C)c4ccncc4)F"                                                                                 
A1AOP SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c2cc(ccc2sc1S(=O)(=O)Nc3ccc(cc3S(=O)(=O)C)c4ccncc4)F"                                                                                 
# 
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 
A1AOP "SYSTEMATIC NAME" ACDLabs              12.01 "5-fluoro-N-[2-(methanesulfonyl)-4-(pyridin-4-yl)phenyl]-3-methyl-1-benzothiophene-2-sulfonamide"   
A1AOP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-fluoranyl-3-methyl-~{N}-(2-methylsulfonyl-4-pyridin-4-yl-phenyl)-1-benzothiophene-2-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 
A1AOP "Create component" 2024-04-19 RCSB 
A1AOP "Initial release"  2025-03-05 RCSB 
# 
