data_A1D9F
# 
_chem_comp.id                                    A1D9F 
_chem_comp.name                                  "~{N}-[(1-fluoranylcyclohexyl)methyl]-~{N}-methyl-4-(2-methylsulfanylphenyl)-2-methylsulfonyl-benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H28 F N O3 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-20 
_chem_comp.pdbx_modified_date                    2025-05-02 
_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                        449.602 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D9F 
_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        9II5 
_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_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 
A1D9F N1   N1  N 0 1 N N N N N N 14.641 -5.622  11.763 -2.431 -0.407 0.792  N1   A1D9F 1  
A1D9F C4   C1  C 0 1 N N N N N N 13.334 -2.009  11.495 -6.075 0.180  -0.073 C4   A1D9F 2  
A1D9F C5   C2  C 0 1 N N N N N N 12.335 -1.287  10.618 -6.815 1.416  -0.588 C5   A1D9F 3  
A1D9F C6   C3  C 0 1 N N N N N N 12.698 -1.417  9.168  -6.666 2.557  0.420  C6   A1D9F 4  
A1D9F C7   C4  C 0 1 N N N N N N 12.709 -2.892  8.767  -5.183 2.889  0.599  C7   A1D9F 5  
A1D9F C8   C5  C 0 1 N N N N N N 13.714 -3.642  9.631  -4.442 1.653  1.114  C8   A1D9F 6  
A1D9F C10  C6  C 0 1 Y N N N N N 15.886 -7.459  10.709 -0.124 -0.384 -0.022 C10  A1D9F 7  
A1D9F C13  C7  C 0 1 Y N N N N N 15.986 -10.150 9.923  2.591  0.019  0.375  C13  A1D9F 8  
A1D9F C15  C8  C 0 1 Y N N N N N 17.209 -12.268 9.067  4.699  1.286  -0.064 C15  A1D9F 9  
A1D9F C17  C9  C 0 1 Y N N N N N 17.195 -13.621 8.780  6.058  1.482  0.146  C17  A1D9F 10 
A1D9F C20  C10 C 0 1 Y N N N N N 14.957 -12.348 9.757  4.758  -0.609 1.434  C20  A1D9F 11 
A1D9F C21  C11 C 0 1 Y N N N N N 16.943 -9.588  10.782 2.115  -1.251 0.042  C21  A1D9F 12 
A1D9F C22  C12 C 0 1 Y N N N N N 16.918 -8.272  11.178 0.768  -1.452 -0.154 C22  A1D9F 13 
A1D9F C1   C13 C 0 1 N N N N N N 15.709 -6.012  11.036 -1.570 -0.600 -0.227 C1   A1D9F 14 
A1D9F C11  C14 C 0 1 Y N N N N N 14.920 -8.016  9.858  0.353  0.887  0.310  C11  A1D9F 15 
A1D9F C12  C15 C 0 1 Y N N N N N 14.962 -9.338  9.475  1.701  1.086  0.507  C12  A1D9F 16 
A1D9F C14  C16 C 0 1 Y N N N N N 16.076 -11.589 9.555  4.041  0.234  0.586  C14  A1D9F 17 
A1D9F C16  C17 C 0 1 N N N N N N 19.979 -12.377 9.492  5.078  3.523  -1.704 C16  A1D9F 18 
A1D9F C18  C18 C 0 1 Y N N N N N 16.047 -14.347 8.988  6.756  0.639  0.988  C18  A1D9F 19 
A1D9F C19  C19 C 0 1 Y N N N N N 14.933 -13.693 9.473  6.108  -0.404 1.628  C19  A1D9F 20 
A1D9F C2   C20 C 0 1 N N N N N N 14.458 -4.182  12.019 -3.851 -0.724 0.620  C2   A1D9F 21 
A1D9F C23  C21 C 0 1 N N N N N N 19.408 -7.129  11.127 -0.871 -3.531 0.836  C23  A1D9F 22 
A1D9F C3   C22 C 0 1 N N N N N N 13.422 -3.486  11.126 -4.592 0.512  0.106  C3   A1D9F 23 
A1D9F C9   C23 C 0 1 N N N N N N 13.657 -6.532  12.313 -1.946 0.115  2.072  C9   A1D9F 24 
A1D9F F1   F1  F 0 1 N N N N N N 12.172 -4.107  11.403 -4.050 0.902  -1.124 F1   A1D9F 25 
A1D9F O1   O1  O 0 1 N N N N N N 16.511 -5.200  10.607 -1.984 -0.951 -1.315 O1   A1D9F 26 
A1D9F O2   O2  O 0 1 N N N N N N 17.684 -6.648  13.013 -0.629 -2.840 -1.729 O2   A1D9F 27 
A1D9F O3   O3  O 0 1 N N N N N N 18.746 -8.894  12.853 1.335  -3.863 -0.627 O3   A1D9F 28 
A1D9F S1   S1  S 0 1 N N N N N N 18.688 -11.392 8.737  3.806  2.360  -1.138 S1   A1D9F 29 
A1D9F S2   S2  S 0 1 N N N N N N 18.210 -7.702  12.250 0.168  -3.055 -0.572 S2   A1D9F 30 
A1D9F H4_2 H1  H 0 0 N N N N N N 13.021 -1.919  12.546 -6.497 -0.124 0.885  H4_2 A1D9F 31 
A1D9F H4_1 H2  H 0 0 N N N N N N 14.324 -1.547  11.367 -6.181 -0.633 -0.791 H4_1 A1D9F 32 
A1D9F H5_2 H3  H 0 0 N N N N N N 11.337 -1.720  10.779 -6.393 1.720  -1.546 H5_2 A1D9F 33 
A1D9F H5_1 H4  H 0 0 N N N N N N 12.321 -0.221  10.891 -7.872 1.180  -0.715 H5_1 A1D9F 34 
A1D9F H6_1 H5  H 0 0 N N N N N N 11.959 -0.878  8.557  -7.193 3.438  0.054  H6_1 A1D9F 35 
A1D9F H6_2 H6  H 0 0 N N N N N N 13.696 -0.986  9.001  -7.088 2.253  1.378  H6_2 A1D9F 36 
A1D9F H7_2 H7  H 0 0 N N N N N N 11.706 -3.320  8.914  -4.760 3.193  -0.359 H7_2 A1D9F 37 
A1D9F H7_1 H8  H 0 0 N N N N N N 12.995 -2.983  7.709  -5.076 3.701  1.317  H7_1 A1D9F 38 
A1D9F H8_1 H9  H 0 0 N N N N N N 14.721 -3.250  9.424  -3.386 1.889  1.241  H8_1 A1D9F 39 
A1D9F H8_2 H10 H 0 0 N N N N N N 13.676 -4.710  9.372  -4.865 1.349  2.072  H8_2 A1D9F 40 
A1D9F HC17 H11 H 0 0 N N N N N N 18.081 -14.104 8.395  6.569  2.294  -0.350 HC17 A1D9F 41 
A1D9F HC20 H12 H 0 0 N N N N N N 14.068 -11.878 10.150 4.256  -1.421 1.939  HC20 A1D9F 42 
A1D9F HC21 H13 H 0 0 N N N N N N 17.738 -10.220 11.150 2.804  -2.076 -0.060 HC21 A1D9F 43 
A1D9F HC11 H14 H 0 0 N N N N N N 14.120 -7.390  9.492  -0.335 1.713  0.412  HC11 A1D9F 44 
A1D9F HC12 H15 H 0 0 N N N N N N 14.197 -9.739  8.827  2.070  2.068  0.763  HC12 A1D9F 45 
A1D9F H163 H16 H 0 0 N N N N N N 20.953 -11.892 9.330  5.500  4.045  -0.845 H163 A1D9F 46 
A1D9F H162 H17 H 0 0 N N N N N N 19.789 -12.465 10.572 5.867  2.975  -2.220 H162 A1D9F 47 
A1D9F H161 H18 H 0 0 N N N N N N 19.988 -13.379 9.038  4.632  4.246  -2.386 H161 A1D9F 48 
A1D9F HC18 H19 H 0 0 N N N N N N 16.017 -15.406 8.777  7.812  0.794  1.148  HC18 A1D9F 49 
A1D9F HC19 H20 H 0 0 N N N N N N 14.022 -14.250 9.633  6.662  -1.058 2.285  HC19 A1D9F 50 
A1D9F H2_2 H21 H 0 0 N N N N N N 14.142 -4.060  13.066 -3.958 -1.537 -0.098 H2_2 A1D9F 51 
A1D9F H2_1 H22 H 0 0 N N N N N N 15.427 -3.684  11.868 -4.273 -1.028 1.578  H2_1 A1D9F 52 
A1D9F H232 H23 H 0 0 N N N N N N 20.276 -6.743  11.681 -1.732 -2.865 0.895  H232 A1D9F 53 
A1D9F H231 H24 H 0 0 N N N N N N 19.727 -7.957  10.477 -1.214 -4.557 0.704  H231 A1D9F 54 
A1D9F H233 H25 H 0 0 N N N N N N 18.979 -6.325  10.512 -0.291 -3.457 1.757  H233 A1D9F 55 
A1D9F H9_1 H26 H 0 0 N N N N N N 12.893 -5.960  12.860 -1.699 -0.716 2.732  H9_1 A1D9F 56 
A1D9F H9_2 H27 H 0 0 N N N N N N 13.179 -7.093  11.496 -1.057 0.722  1.903  H9_2 A1D9F 57 
A1D9F H9_3 H28 H 0 0 N N N N N N 14.151 -7.235  13.000 -2.722 0.726  2.532  H9_3 A1D9F 58 
# 
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 
A1D9F O1  C1   DOUB N N 1  
A1D9F C1  N1   SING N N 2  
A1D9F C1  C10  SING N N 3  
A1D9F N1  C2   SING N N 4  
A1D9F N1  C9   SING N N 5  
A1D9F C2  C3   SING N N 6  
A1D9F C3  F1   SING N N 7  
A1D9F C3  C4   SING N N 8  
A1D9F C3  C8   SING N N 9  
A1D9F C4  C5   SING N N 10 
A1D9F C5  C6   SING N N 11 
A1D9F C6  C7   SING N N 12 
A1D9F C7  C8   SING N N 13 
A1D9F C10 C11  DOUB Y N 14 
A1D9F C10 C22  SING Y N 15 
A1D9F C11 C12  SING Y N 16 
A1D9F C12 C13  DOUB Y N 17 
A1D9F C13 C14  SING N N 18 
A1D9F C13 C21  SING Y N 19 
A1D9F C14 C15  DOUB Y N 20 
A1D9F C14 C20  SING Y N 21 
A1D9F C15 S1   SING N N 22 
A1D9F C15 C17  SING Y N 23 
A1D9F S1  C16  SING N N 24 
A1D9F C17 C18  DOUB Y N 25 
A1D9F C18 C19  SING Y N 26 
A1D9F C19 C20  DOUB Y N 27 
A1D9F C21 C22  DOUB Y N 28 
A1D9F C22 S2   SING N N 29 
A1D9F S2  O2   DOUB N N 30 
A1D9F S2  C23  SING N N 31 
A1D9F S2  O3   DOUB N N 32 
A1D9F C4  H4_2 SING N N 33 
A1D9F C4  H4_1 SING N N 34 
A1D9F C5  H5_2 SING N N 35 
A1D9F C5  H5_1 SING N N 36 
A1D9F C6  H6_1 SING N N 37 
A1D9F C6  H6_2 SING N N 38 
A1D9F C7  H7_2 SING N N 39 
A1D9F C7  H7_1 SING N N 40 
A1D9F C8  H8_1 SING N N 41 
A1D9F C8  H8_2 SING N N 42 
A1D9F C17 HC17 SING N N 43 
A1D9F C20 HC20 SING N N 44 
A1D9F C21 HC21 SING N N 45 
A1D9F C11 HC11 SING N N 46 
A1D9F C12 HC12 SING N N 47 
A1D9F C16 H163 SING N N 48 
A1D9F C16 H162 SING N N 49 
A1D9F C16 H161 SING N N 50 
A1D9F C18 HC18 SING N N 51 
A1D9F C19 HC19 SING N N 52 
A1D9F C2  H2_2 SING N N 53 
A1D9F C2  H2_1 SING N N 54 
A1D9F C23 H232 SING N N 55 
A1D9F C23 H231 SING N N 56 
A1D9F C23 H233 SING N N 57 
A1D9F C9  H9_1 SING N N 58 
A1D9F C9  H9_2 SING N N 59 
A1D9F C9  H9_3 SING N N 60 
# 
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 
A1D9F InChI            InChI                1.06  "InChI=1S/C23H28FNO3S2/c1-25(16-23(24)13-7-4-8-14-23)22(26)19-12-11-17(15-21(19)30(3,27)28)18-9-5-6-10-20(18)29-2/h5-6,9-12,15H,4,7-8,13-14,16H2,1-3H3" 
A1D9F InChIKey         InChI                1.06  PAFGSEZHUCSUMW-UHFFFAOYSA-N                                                                                                                             
A1D9F SMILES_CANONICAL CACTVS               3.385 "CSc1ccccc1c2ccc(C(=O)N(C)CC3(F)CCCCC3)c(c2)[S](C)(=O)=O"                                                                                               
A1D9F SMILES           CACTVS               3.385 "CSc1ccccc1c2ccc(C(=O)N(C)CC3(F)CCCCC3)c(c2)[S](C)(=O)=O"                                                                                               
A1D9F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(CC1(CCCCC1)F)C(=O)c2ccc(cc2S(=O)(=O)C)c3ccccc3SC"                                                                                                   
A1D9F SMILES           "OpenEye OEToolkits" 2.0.7 "CN(CC1(CCCCC1)F)C(=O)c2ccc(cc2S(=O)(=O)C)c3ccccc3SC"                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1D9F 
_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        "~{N}-[(1-fluoranylcyclohexyl)methyl]-~{N}-methyl-4-(2-methylsulfanylphenyl)-2-methylsulfonyl-benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D9F "Create component" 2024-06-20 PDBC 
A1D9F "Initial release"  2025-05-07 RCSB 
# 
