data_A1IJC
# 
_chem_comp.id                                    A1IJC 
_chem_comp.name                                  "(2~{S})-4-methyl-~{N}-(2-oxidanylidenepropyl)-2-[[(1~{S})-2,2,2-tris(fluoranyl)-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H29 F3 N2 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-29 
_chem_comp.pdbx_modified_date                    2025-07-25 
_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                        498.558 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IJC 
_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        9G6A 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1IJC C12 C1  C 0 1 Y N N N N N -23.178 18.156 -4.481  -0.497 0.751  0.596  C12 A1IJC 1  
A1IJC C13 C2  C 0 1 Y N N N N N -22.053 17.382 -4.200  0.188  0.007  1.540  C13 A1IJC 2  
A1IJC C14 C3  C 0 1 Y N N N N N -21.774 16.982 -2.904  1.538  -0.237 1.384  C14 A1IJC 3  
A1IJC C16 C4  C 0 1 Y N N N N N -22.290 16.889 -0.460  3.661  0.009  0.100  C16 A1IJC 4  
A1IJC C17 C5  C 0 1 Y N N N N N -22.531 17.717 0.636   4.354  -0.744 1.045  C17 A1IJC 5  
A1IJC C19 C6  C 0 1 Y N N N N N -21.609 16.068 2.110   6.365  -0.483 -0.229 C19 A1IJC 6  
A1IJC C20 C7  C 0 1 N N N N N N -22.655 15.521 4.579   8.904  0.589  0.401  C20 A1IJC 7  
A1IJC C21 C8  C 0 1 Y N N N N N -21.364 15.232 1.031   5.682  0.265  -1.170 C21 A1IJC 8  
A1IJC C22 C9  C 0 1 Y N N N N N -21.702 15.638 -0.246  4.333  0.514  -1.011 C22 A1IJC 9  
A1IJC C23 C10 C 0 1 Y N N N N N -23.741 18.124 -2.122  1.515  1.016  -0.675 C23 A1IJC 10 
A1IJC C24 C11 C 0 1 Y N N N N N -24.022 18.529 -3.434  0.166  1.254  -0.509 C24 A1IJC 11 
A1IJC C25 C12 C 0 1 N N N N N N -24.435 17.664 -6.627  -2.181 2.413  1.337  C25 A1IJC 12 
A1IJC C2  C13 C 0 1 N N N N N N -20.435 22.781 -9.623  -6.475 -5.424 0.360  C2  A1IJC 13 
A1IJC C3  C14 C 0 1 N N N N N N -19.644 22.221 -9.013  -6.298 -3.936 0.198  C3  A1IJC 14 
A1IJC O   O1  O 0 1 N N N N N N -18.525 22.674 -9.040  -7.262 -3.210 0.190  O   A1IJC 15 
A1IJC C4  C15 C 0 1 N N N N N N -20.040 20.998 -8.223  -4.916 -3.355 0.047  C4  A1IJC 16 
A1IJC N   N1  N 0 1 N N N N N N -21.484 20.869 -8.174  -5.011 -1.900 -0.093 N   A1IJC 17 
A1IJC C5  C16 C 0 1 N N N N N N -22.136 21.006 -7.033  -3.892 -1.162 -0.242 C5  A1IJC 18 
A1IJC O2  O2  O 0 1 N N N N N N -21.572 21.333 -5.984  -2.807 -1.704 -0.260 O2  A1IJC 19 
A1IJC C6  C17 C 0 1 N N S N N N -23.643 20.860 -7.099  -3.990 0.335  -0.386 C6  A1IJC 20 
A1IJC C7  C18 C 0 1 N N N N N N -24.398 22.195 -6.950  -4.824 0.674  -1.623 C7  A1IJC 21 
A1IJC C8  C19 C 0 1 N N N N N N -25.896 21.980 -6.800  -5.042 2.187  -1.692 C8  A1IJC 22 
A1IJC C9  C20 C 0 1 N N N N N N -26.411 23.349 -6.526  -5.736 2.543  -3.008 C9  A1IJC 23 
A1IJC C10 C21 C 0 1 N N N N N N -26.600 21.305 -7.992  -5.917 2.630  -0.518 C10 A1IJC 24 
A1IJC N2  N2  N 0 1 N N N N N N -23.929 19.984 -5.952  -2.643 0.901  -0.534 N2  A1IJC 25 
A1IJC C11 C22 C 0 1 N N S N N N -23.465 18.587 -5.910  -1.972 1.008  0.769  C11 A1IJC 26 
A1IJC C15 C23 C 0 1 Y N N N N N -22.613 17.352 -1.848  2.210  0.268  0.273  C15 A1IJC 27 
A1IJC C18 C24 C 0 1 Y N N N N N -22.192 17.312 1.916   5.703  -0.986 0.876  C18 A1IJC 28 
A1IJC S2  S1  S 0 1 N N N N N N -21.168 15.547 3.735   8.087  -0.796 -0.438 S2  A1IJC 29 
A1IJC O3  O3  O 0 1 N N N N N N -20.664 14.206 3.650   8.310  -2.009 0.268  O3  A1IJC 30 
A1IJC O4  O4  O 0 1 N N N N N N -20.350 16.568 4.315   8.289  -0.718 -1.842 O4  A1IJC 31 
A1IJC F   F1  F 0 1 N N N N N N -24.716 18.074 -7.898  -1.441 2.555  2.516  F   A1IJC 32 
A1IJC F2  F2  F 0 1 N N N N N N -24.005 16.445 -6.627  -1.754 3.363  0.402  F2  A1IJC 33 
A1IJC F3  F3  F 0 1 N N N N N N -25.548 17.590 -5.995  -3.539 2.607  1.612  F3  A1IJC 34 
A1IJC H1  H1  H 0 1 N N N N N N -21.391 17.091 -5.002  -0.334 -0.383 2.401  H1  A1IJC 35 
A1IJC H2  H2  H 0 1 N N N N N N -20.900 16.379 -2.707  2.071  -0.817 2.122  H2  A1IJC 36 
A1IJC H3  H3  H 0 1 N N N N N N -22.987 18.684 0.485   3.838  -1.137 1.908  H3  A1IJC 37 
A1IJC H4  H4  H 0 1 N N N N N N -22.482 15.203 5.618   8.617  0.597  1.453  H4  A1IJC 38 
A1IJC H5  H5  H 0 1 N N N N N N -23.098 16.528 4.572   9.985  0.475  0.321  H5  A1IJC 39 
A1IJC H6  H6  H 0 1 N N N N N N -23.342 14.815 4.089   8.601  1.526  -0.066 H6  A1IJC 40 
A1IJC H7  H7  H 0 1 N N N N N N -20.910 14.265 1.188   6.204  0.656  -2.030 H7  A1IJC 41 
A1IJC H8  H8  H 0 1 N N N N N N -21.511 14.985 -1.085  3.801  1.098  -1.747 H8  A1IJC 42 
A1IJC H9  H9  H 0 1 N N N N N N -24.402 18.412 -1.318  2.032  1.410  -1.538 H9  A1IJC 43 
A1IJC H10 H10 H 0 1 N N N N N N -24.895 19.132 -3.636  -0.374 1.834  -1.243 H10 A1IJC 44 
A1IJC H11 H11 H 0 1 N N N N N N -19.971 23.647 -10.119 -6.450 -5.680 1.419  H11 A1IJC 45 
A1IJC H12 H12 H 0 1 N N N N N N -20.857 22.107 -10.382 -7.434 -5.723 -0.063 H12 A1IJC 46 
A1IJC H13 H13 H 0 1 N N N N N N -21.236 23.128 -8.954  -5.671 -5.945 -0.159 H13 A1IJC 47 
A1IJC H14 H14 H 0 1 N N N N N N -19.613 20.104 -8.702  -4.321 -3.597 0.929  H14 A1IJC 48 
A1IJC H15 H15 H 0 1 N N N N N N -19.650 21.087 -7.198  -4.439 -3.775 -0.839 H15 A1IJC 49 
A1IJC H16 H16 H 0 1 N N N N N N -21.992 20.674 -9.013  -5.879 -1.467 -0.079 H16 A1IJC 50 
A1IJC H17 H17 H 0 1 N N N N N N -23.934 20.373 -8.042  -4.466 0.755  0.500  H17 A1IJC 51 
A1IJC H18 H18 H 0 1 N N N N N N -24.022 22.720 -6.059  -4.299 0.342  -2.519 H18 A1IJC 52 
A1IJC H19 H19 H 0 1 N N N N N N -24.214 22.810 -7.843  -5.789 0.171  -1.560 H19 A1IJC 53 
A1IJC H20 H20 H 0 1 N N N N N N -26.066 21.357 -5.909  -4.079 2.695  -1.640 H20 A1IJC 54 
A1IJC H21 H21 H 0 1 N N N N N N -25.873 23.779 -5.668  -6.699 2.035  -3.061 H21 A1IJC 55 
A1IJC H22 H22 H 0 1 N N N N N N -26.255 23.983 -7.411  -5.891 3.621  -3.057 H22 A1IJC 56 
A1IJC H23 H23 H 0 1 N N N N N N -27.486 23.297 -6.296  -5.112 2.227  -3.845 H23 A1IJC 57 
A1IJC H24 H24 H 0 1 N N N N N N -27.673 21.201 -7.774  -5.383 2.462  0.417  H24 A1IJC 58 
A1IJC H25 H25 H 0 1 N N N N N N -26.467 21.922 -8.893  -6.150 3.690  -0.618 H25 A1IJC 59 
A1IJC H26 H26 H 0 1 N N N N N N -26.162 20.310 -8.161  -6.842 2.053  -0.516 H26 A1IJC 60 
A1IJC H27 H27 H 0 1 N N N N N N -23.537 20.435 -5.150  -2.091 0.359  -1.181 H27 A1IJC 61 
A1IJC H29 H29 H 0 1 N N N N N N -22.512 18.538 -6.457  -2.391 0.273  1.455  H29 A1IJC 62 
A1IJC H30 H30 H 0 1 N N N N N N -22.380 17.961 2.759   6.241  -1.570 1.608  H30 A1IJC 63 
# 
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 
A1IJC C2  C3  SING N N 1  
A1IJC O   C3  DOUB N N 2  
A1IJC C3  C4  SING N N 3  
A1IJC C4  N   SING N N 4  
A1IJC N   C5  SING N N 5  
A1IJC C10 C8  SING N N 6  
A1IJC F   C25 SING N N 7  
A1IJC C6  C5  SING N N 8  
A1IJC C6  C7  SING N N 9  
A1IJC C6  N2  SING N N 10 
A1IJC C5  O2  DOUB N N 11 
A1IJC C7  C8  SING N N 12 
A1IJC C8  C9  SING N N 13 
A1IJC F2  C25 SING N N 14 
A1IJC C25 F3  SING N N 15 
A1IJC C25 C11 SING N N 16 
A1IJC N2  C11 SING N N 17 
A1IJC C11 C12 SING N N 18 
A1IJC C12 C13 DOUB Y N 19 
A1IJC C12 C24 SING Y N 20 
A1IJC C13 C14 SING Y N 21 
A1IJC C24 C23 DOUB Y N 22 
A1IJC C14 C15 DOUB Y N 23 
A1IJC C23 C15 SING Y N 24 
A1IJC C15 C16 SING N N 25 
A1IJC C16 C22 DOUB Y N 26 
A1IJC C16 C17 SING Y N 27 
A1IJC C22 C21 SING Y N 28 
A1IJC C17 C18 DOUB Y N 29 
A1IJC C21 C19 DOUB Y N 30 
A1IJC C18 C19 SING Y N 31 
A1IJC C19 S2  SING N N 32 
A1IJC O3  S2  DOUB N N 33 
A1IJC S2  O4  DOUB N N 34 
A1IJC S2  C20 SING N N 35 
A1IJC C13 H1  SING N N 36 
A1IJC C14 H2  SING N N 37 
A1IJC C17 H3  SING N N 38 
A1IJC C20 H4  SING N N 39 
A1IJC C20 H5  SING N N 40 
A1IJC C20 H6  SING N N 41 
A1IJC C21 H7  SING N N 42 
A1IJC C22 H8  SING N N 43 
A1IJC C23 H9  SING N N 44 
A1IJC C24 H10 SING N N 45 
A1IJC C2  H11 SING N N 46 
A1IJC C2  H12 SING N N 47 
A1IJC C2  H13 SING N N 48 
A1IJC C4  H14 SING N N 49 
A1IJC C4  H15 SING N N 50 
A1IJC N   H16 SING N N 51 
A1IJC C6  H17 SING N N 52 
A1IJC C7  H18 SING N N 53 
A1IJC C7  H19 SING N N 54 
A1IJC C8  H20 SING N N 55 
A1IJC C9  H21 SING N N 56 
A1IJC C9  H22 SING N N 57 
A1IJC C9  H23 SING N N 58 
A1IJC C10 H24 SING N N 59 
A1IJC C10 H25 SING N N 60 
A1IJC C10 H26 SING N N 61 
A1IJC N2  H27 SING N N 62 
A1IJC C11 H29 SING N N 63 
A1IJC C18 H30 SING N N 64 
# 
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 
A1IJC InChI            InChI                1.06  "InChI=1S/C24H29F3N2O4S/c1-15(2)13-21(23(31)28-14-16(3)30)29-22(24(25,26)27)19-7-5-17(6-8-19)18-9-11-20(12-10-18)34(4,32)33/h5-12,15,21-22,29H,13-14H2,1-4H3,(H,28,31)/t21-,22-/m0/s1" 
A1IJC InChIKey         InChI                1.06  NZWQSEGBYPEJET-VXKWHMMOSA-N                                                                                                                                                            
A1IJC SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@H](N[C@@H](c1ccc(cc1)c2ccc(cc2)[S](C)(=O)=O)C(F)(F)F)C(=O)NCC(C)=O"                                                                                                          
A1IJC SMILES           CACTVS               3.385 "CC(C)C[CH](N[CH](c1ccc(cc1)c2ccc(cc2)[S](C)(=O)=O)C(F)(F)F)C(=O)NCC(C)=O"                                                                                                             
A1IJC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)C[C@@H](C(=O)NCC(=O)C)N[C@@H](c1ccc(cc1)c2ccc(cc2)S(=O)(=O)C)C(F)(F)F"                                                                                                           
A1IJC SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)NCC(=O)C)NC(c1ccc(cc1)c2ccc(cc2)S(=O)(=O)C)C(F)(F)F"                                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1IJC 
_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        "(2~{S})-4-methyl-~{N}-(2-oxidanylidenepropyl)-2-[[(1~{S})-2,2,2-tris(fluoranyl)-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IJC "Create component" 2024-07-29 PDBE 
A1IJC "Modify PCM"       2024-09-27 PDBE 
A1IJC "Initial release"  2025-07-30 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1IJC 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C2 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
