data_A1I41
# 
_chem_comp.id                                    A1I41 
_chem_comp.name                                  "~{N}-(cyclohexylmethyl)-4-(4-fluoranyl-2-methylsulfanyl-phenyl)-2-methylsulfonyl-benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H26 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                     2025-03-03 
_chem_comp.pdbx_modified_date                    2025-03-07 
_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                        435.575 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I41 
_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        9QBA 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1I41 C2  C1  C 0 1 N N N N N N -16.088 7.418  11.595 2.084  0.963  0.013  C2  A1I41 1  
A1I41 C6  C2  C 0 1 N N N N N N -14.063 4.870  10.440 6.749  -0.513 0.568  C6  A1I41 2  
A1I41 C9  C3  C 0 1 N N N N N N -12.315 2.887  11.678 5.840  -3.234 -0.027 C9  A1I41 3  
A1I41 C12 C4  C 0 1 Y N N N N N -17.294 9.671  11.622 -0.308 1.651  -0.034 C12 A1I41 4  
A1I41 C15 C5  C 0 1 N N N N N N -19.730 8.415  11.835 0.934  3.165  -2.073 C15 A1I41 5  
A1I41 C18 C6  C 0 1 Y N N N N N -16.561 11.456 10.175 -2.046 0.060  0.386  C18 A1I41 6  
A1I41 C21 C7  C 0 1 Y N N N N N -15.588 14.970 9.341  -5.651 0.246  1.428  C21 A1I41 7  
A1I41 C27 C8  C 0 1 N N N N N N -20.689 13.569 9.425  -4.162 -3.603 -1.824 C27 A1I41 8  
A1I41 C29 C9  C 0 1 Y N N N N N -15.399 9.340  10.206 0.243  -0.655 0.450  C29 A1I41 9  
A1I41 O1  O1  O 0 1 N N N N N N -16.937 6.558  11.353 2.432  2.067  -0.358 O1  A1I41 10 
A1I41 N3  N1  N 0 1 N N N N N N -14.939 7.141  12.218 3.009  0.029  0.310  N3  A1I41 11 
A1I41 C4  C10 C 0 1 N N N N N N -14.629 5.813  12.710 4.434  0.344  0.184  C4  A1I41 12 
A1I41 C5  C11 C 0 1 N N N N N N -13.597 5.074  11.879 5.264  -0.879 0.578  C5  A1I41 13 
A1I41 C7  C12 C 0 1 N N N N N N -13.093 4.011  9.638  7.579  -1.737 0.961  C7  A1I41 14 
A1I41 C8  C13 C 0 1 N N N N N N -12.861 2.675  10.303 7.325  -2.868 -0.038 C8  A1I41 15 
A1I41 C10 C14 C 0 1 N N N N N N -13.272 3.724  12.520 5.010  -2.010 -0.421 C10 A1I41 16 
A1I41 C11 C15 C 0 1 Y N N N N N -16.273 8.834  11.158 0.648  0.647  0.145  C11 A1I41 17 
A1I41 S13 S1  S 0 1 N N N N N N -18.489 9.169  12.815 0.202  3.293  -0.418 S13 A1I41 18 
A1I41 O14 O2  O 0 1 N N N N N N -17.905 8.170  13.666 -1.009 4.035  -0.465 O14 A1I41 19 
A1I41 O16 O3  O 0 1 N N N N N N -19.031 10.353 13.427 1.202  3.585  0.549  O16 A1I41 20 
A1I41 C17 C16 C 0 1 Y N N N N N -17.437 10.962 11.138 -1.638 1.360  0.081  C17 A1I41 21 
A1I41 C19 C17 C 0 1 Y N N N N N -16.700 12.852 9.681  -3.489 -0.252 0.511  C19 A1I41 22 
A1I41 C20 C18 C 0 1 Y N N N N N -15.553 13.642 9.712  -4.309 0.539  1.314  C20 A1I41 23 
A1I41 C22 C19 C 0 1 Y N N N N N -16.775 15.496 8.937  -6.190 -0.838 0.750  C22 A1I41 24 
A1I41 F23 F1  F 0 1 N N N N N N -16.821 16.805 8.592  -7.507 -1.118 0.868  F23 A1I41 25 
A1I41 C24 C20 C 0 1 Y N N N N N -17.940 14.777 8.874  -5.386 -1.634 -0.045 C24 A1I41 26 
A1I41 C25 C21 C 0 1 Y N N N N N -17.903 13.440 9.247  -4.033 -1.350 -0.169 C25 A1I41 27 
A1I41 S26 S2  S 0 1 N N N N N N -19.344 12.427 9.112  -3.006 -2.362 -1.182 S26 A1I41 28 
A1I41 C28 C22 C 0 1 Y N N N N N -15.545 10.628 9.722  -1.096 -0.946 0.572  C28 A1I41 29 
A1I41 H1  H1  H 0 1 N N N N N N -14.152 5.853  9.954  7.036  -0.186 -0.432 H1  A1I41 30 
A1I41 H2  H2  H 0 1 N N N N N N -15.046 4.377  10.452 6.930  0.292  1.279  H2  A1I41 31 
A1I41 H3  H3  H 0 1 N N N N N N -12.169 1.910  12.162 5.659  -4.040 -0.739 H3  A1I41 32 
A1I41 H4  H4  H 0 1 N N N N N N -11.349 3.408  11.606 5.553  -3.561 0.972  H4  A1I41 33 
A1I41 H5  H5  H 0 1 N N N N N N -20.543 8.056  12.484 0.153  2.945  -2.800 H5  A1I41 34 
A1I41 H6  H6  H 0 1 N N N N N N -20.129 9.149  11.120 1.416  4.108  -2.331 H6  A1I41 35 
A1I41 H7  H7  H 0 1 N N N N N N -19.298 7.566  11.286 1.674  2.365  -2.081 H7  A1I41 36 
A1I41 H8  H8  H 0 1 N N N N N N -14.695 15.577 9.371  -6.285 0.860  2.050  H8  A1I41 37 
A1I41 H9  H9  H 0 1 N N N N N N -21.648 13.033 9.364  -4.602 -4.154 -0.993 H9  A1I41 38 
A1I41 H10 H10 H 0 1 N N N N N N -20.575 14.003 10.429 -4.950 -3.107 -2.391 H10 A1I41 39 
A1I41 H11 H11 H 0 1 N N N N N N -20.670 14.372 8.674  -3.627 -4.295 -2.475 H11 A1I41 40 
A1I41 H12 H12 H 0 1 N N N N N N -14.595 8.720  9.838  0.981  -1.432 0.589  H12 A1I41 41 
A1I41 H13 H13 H 0 1 N N N N N N -14.271 7.874  12.349 2.732  -0.852 0.606  H13 A1I41 42 
A1I41 H14 H14 H 0 1 N N N N N N -15.556 5.221  12.717 4.657  0.618  -0.847 H14 A1I41 43 
A1I41 H15 H15 H 0 1 N N N N N N -14.245 5.905  13.737 4.681  1.178  0.842  H15 A1I41 44 
A1I41 H16 H16 H 0 1 N N N N N N -12.676 5.674  11.859 4.977  -1.207 1.578  H16 A1I41 45 
A1I41 H17 H17 H 0 1 N N N N N N -12.132 4.540  9.553  8.637  -1.477 0.954  H17 A1I41 46 
A1I41 H18 H18 H 0 1 N N N N N N -13.509 3.843  8.634  7.292  -2.064 1.961  H18 A1I41 47 
A1I41 H19 H19 H 0 1 N N N N N N -13.813 2.128  10.368 7.916  -3.740 0.243  H19 A1I41 48 
A1I41 H20 H20 H 0 1 N N N N N N -12.142 2.091  9.710  7.612  -2.541 -1.037 H20 A1I41 49 
A1I41 H21 H21 H 0 1 N N N N N N -14.209 3.162  12.651 5.297  -1.683 -1.420 H21 A1I41 50 
A1I41 H22 H22 H 0 1 N N N N N N -12.811 3.903  13.503 3.952  -2.271 -0.413 H22 A1I41 51 
A1I41 H23 H23 H 0 1 N N N N N N -18.233 11.589 11.510 -2.374 2.137  -0.062 H23 A1I41 52 
A1I41 H24 H24 H 0 1 N N N N N N -14.618 13.206 10.033 -3.893 1.382  1.846  H24 A1I41 53 
A1I41 H25 H25 H 0 1 N N N N N N -18.860 15.237 8.544  -5.811 -2.477 -0.570 H25 A1I41 54 
A1I41 H26 H26 H 0 1 N N N N N N -14.855 10.995 8.977  -1.413 -1.952 0.807  H26 A1I41 55 
# 
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 
A1I41 F23 C22 SING N N 1  
A1I41 C24 C22 DOUB Y N 2  
A1I41 C24 C25 SING Y N 3  
A1I41 C22 C21 SING Y N 4  
A1I41 S26 C25 SING N N 5  
A1I41 S26 C27 SING N N 6  
A1I41 C25 C19 DOUB Y N 7  
A1I41 C21 C20 DOUB Y N 8  
A1I41 C7  C8  SING N N 9  
A1I41 C7  C6  SING N N 10 
A1I41 C19 C20 SING Y N 11 
A1I41 C19 C18 SING N N 12 
A1I41 C28 C18 DOUB Y N 13 
A1I41 C28 C29 SING Y N 14 
A1I41 C18 C17 SING Y N 15 
A1I41 C29 C11 DOUB Y N 16 
A1I41 C8  C9  SING N N 17 
A1I41 C6  C5  SING N N 18 
A1I41 C17 C12 DOUB Y N 19 
A1I41 C11 C2  SING N N 20 
A1I41 C11 C12 SING Y N 21 
A1I41 O1  C2  DOUB N N 22 
A1I41 C2  N3  SING N N 23 
A1I41 C12 S13 SING N N 24 
A1I41 C9  C10 SING N N 25 
A1I41 C15 S13 SING N N 26 
A1I41 C5  C10 SING N N 27 
A1I41 C5  C4  SING N N 28 
A1I41 N3  C4  SING N N 29 
A1I41 S13 O16 DOUB N N 30 
A1I41 S13 O14 DOUB N N 31 
A1I41 C6  H1  SING N N 32 
A1I41 C6  H2  SING N N 33 
A1I41 C9  H3  SING N N 34 
A1I41 C9  H4  SING N N 35 
A1I41 C15 H5  SING N N 36 
A1I41 C15 H6  SING N N 37 
A1I41 C15 H7  SING N N 38 
A1I41 C21 H8  SING N N 39 
A1I41 C27 H9  SING N N 40 
A1I41 C27 H10 SING N N 41 
A1I41 C27 H11 SING N N 42 
A1I41 C29 H12 SING N N 43 
A1I41 N3  H13 SING N N 44 
A1I41 C4  H14 SING N N 45 
A1I41 C4  H15 SING N N 46 
A1I41 C5  H16 SING N N 47 
A1I41 C7  H17 SING N N 48 
A1I41 C7  H18 SING N N 49 
A1I41 C8  H19 SING N N 50 
A1I41 C8  H20 SING N N 51 
A1I41 C10 H21 SING N N 52 
A1I41 C10 H22 SING N N 53 
A1I41 C17 H23 SING N N 54 
A1I41 C20 H24 SING N N 55 
A1I41 C24 H25 SING N N 56 
A1I41 C28 H26 SING N N 57 
# 
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 
A1I41 InChI            InChI                1.06  "InChI=1S/C22H26FNO3S2/c1-28-20-13-17(23)9-11-18(20)16-8-10-19(21(12-16)29(2,26)27)22(25)24-14-15-6-4-3-5-7-15/h8-13,15H,3-7,14H2,1-2H3,(H,24,25)" 
A1I41 InChIKey         InChI                1.06  SQLMHOPYTBPHSH-UHFFFAOYSA-N                                                                                                                        
A1I41 SMILES_CANONICAL CACTVS               3.385 "CSc1cc(F)ccc1c2ccc(C(=O)NCC3CCCCC3)c(c2)[S](C)(=O)=O"                                                                                             
A1I41 SMILES           CACTVS               3.385 "CSc1cc(F)ccc1c2ccc(C(=O)NCC3CCCCC3)c(c2)[S](C)(=O)=O"                                                                                             
A1I41 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CSc1cc(ccc1c2ccc(c(c2)S(=O)(=O)C)C(=O)NCC3CCCCC3)F"                                                                                               
A1I41 SMILES           "OpenEye OEToolkits" 2.0.7 "CSc1cc(ccc1c2ccc(c(c2)S(=O)(=O)C)C(=O)NCC3CCCCC3)F"                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1I41 
_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}-(cyclohexylmethyl)-4-(4-fluoranyl-2-methylsulfanyl-phenyl)-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 
A1I41 "Create component" 2025-03-03 PDBE 
A1I41 "Initial release"  2025-03-12 RCSB 
# 
