data_A1JD5
# 
_chem_comp.id                                    A1JD5 
_chem_comp.name                                  "4-[4-[3-[5-[(3~{S})-4,4-dimethyl-3-oxidanyl-pentyl]-4-methyl-1,3-thiazol-2-yl]pentan-3-yl]phenoxy]-~{N}-oxidanyl-butanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H40 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                     2025-05-29 
_chem_comp.pdbx_modified_date                    2025-09-26 
_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                        476.672 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JD5 
_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        9RCG 
_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 
A1JD5 C4   C1  C 0 1 Y N N N N N -31.332 19.376 -5.986  -1.196  -0.936 -0.074 C4   A1JD5 1  
A1JD5 C5   C2  C 0 1 Y N N N N N -31.755 18.139 -5.512  -0.830  -2.261 0.073  C5   A1JD5 2  
A1JD5 C6   C3  C 0 1 Y N N N N N -33.089 17.992 -5.147  -1.798  -3.234 0.242  C6   A1JD5 3  
A1JD5 C8   C4  C 0 1 N N N N N N -35.721 21.144 -5.290  -5.125  0.180  -0.015 C8   A1JD5 4  
A1JD5 C13  C5  C 0 1 Y N N N N N -29.372 17.410 -5.664  1.475   -1.401 0.028  C13  A1JD5 5  
A1JD5 C15  C6  C 0 1 Y N N N N N -27.385 18.175 -5.075  2.200   0.590  0.708  C15  A1JD5 6  
A1JD5 C20  C7  C 0 1 N N S N N N -24.646 17.695 -9.371  6.472   2.166  -0.428 C20  A1JD5 7  
A1JD5 C22  C8  C 0 1 N N N N N N -24.586 17.515 -10.904 7.745   1.933  0.388  C22  A1JD5 8  
A1JD5 C24  C9  C 0 1 N N N N N N -25.936 17.861 -11.542 8.262   0.516  0.134  C24  A1JD5 9  
A1JD5 C28  C10 C 0 1 N N N N N N -36.188 23.213 -6.681  -6.971  1.860  -0.132 C28  A1JD5 10 
A1JD5 C1   C11 C 0 1 Y N N N N N -33.980 19.045 -5.256  -3.134  -2.883 0.265  C1   A1JD5 11 
A1JD5 C12  C12 C 0 1 N N N N N N -30.816 16.936 -5.548  0.627   -2.646 0.047  C12  A1JD5 12 
A1JD5 C16  C13 C 0 1 Y N N N N N -27.137 17.993 -6.431  3.044   0.463  -0.320 C16  A1JD5 13 
A1JD5 C18  C14 C 0 1 N N N N N N -25.861 18.243 -7.195  4.094   1.462  -0.733 C18  A1JD5 14 
A1JD5 C19  C15 C 0 1 N N N N N N -25.968 18.078 -8.721  5.405   1.152  -0.009 C19  A1JD5 15 
A1JD5 C2   C16 C 0 1 Y N N N N N -33.540 20.269 -5.734  -3.504  -1.554 0.119  C2   A1JD5 16 
A1JD5 C23  C17 C 0 1 N N N N N N -24.245 16.055 -11.193 8.812   2.947  -0.031 C23  A1JD5 17 
A1JD5 C25  C18 C 0 1 N N N N N N -23.515 18.409 -11.525 7.436   2.105  1.877  C25  A1JD5 18 
A1JD5 C27  C19 C 0 1 N N N N N N -37.317 24.144 -7.053  -8.465  2.052  -0.081 C27  A1JD5 19 
A1JD5 C29  C20 C 0 1 N N N N N N -29.952 14.869 -4.281  0.547   -2.690 2.544  C29  A1JD5 20 
A1JD5 C3   C21 C 0 1 Y N N N N N -32.214 20.436 -6.101  -2.531  -0.580 -0.045 C3   A1JD5 21 
A1JD5 C30  C22 C 0 1 N N N N N N -30.942 16.010 -4.320  0.958   -3.470 1.294  C30  A1JD5 22 
A1JD5 C31  C23 C 0 1 N N N N N N -32.410 15.272 -6.736  0.457   -2.707 -2.444 C31  A1JD5 23 
A1JD5 C32  C24 C 0 1 N N N N N N -31.172 16.133 -6.823  0.913   -3.478 -1.204 C32  A1JD5 24 
A1JD5 C33  C25 C 0 1 N N N N N N -26.418 18.730 -4.082  2.195   1.793  1.616  C33  A1JD5 25 
A1JD5 C9   C26 C 0 1 N N N N N N -36.746 21.958 -6.026  -6.642  0.375  0.036  C9   A1JD5 26 
A1JD5 N11  N1  N 0 1 N N N N N N -36.983 25.407 -7.206  -8.990  3.287  -0.208 N11  A1JD5 27 
A1JD5 N14  N2  N 0 1 Y N N N N N -28.663 17.836 -4.674  1.378   -0.427 0.869  N14  A1JD5 28 
A1JD5 O10  O1  O 0 1 N N N N N N -37.984 26.334 -7.480  -10.393 3.468  -0.161 O10  A1JD5 29 
A1JD5 O21  O2  O 0 1 N N N N N N -23.569 18.510 -8.893  6.761   2.006  -1.818 O21  A1JD5 30 
A1JD5 O26  O3  O 0 1 N N N N N N -38.474 23.741 -7.162  -9.194  1.096  0.073  O26  A1JD5 31 
A1JD5 O7   O4  O 0 1 N N N N N N -34.426 21.307 -5.870  -4.818  -1.207 0.141  O7   A1JD5 32 
A1JD5 S17  S1  S 0 1 Y N N N N N -28.565 17.379 -7.201  2.711   -1.077 -1.108 S17  A1JD5 33 
A1JD5 H4   H1  H 0 1 N N N N N N -30.299 19.512 -6.269  -0.438  -0.178 -0.206 H4   A1JD5 34 
A1JD5 H6   H2  H 0 1 N N N N N N -33.435 17.040 -4.772  -1.510  -4.268 0.355  H6   A1JD5 35 
A1JD5 H8B  H3  H 0 1 N N N N N N -36.005 20.082 -5.335  -4.746  0.530  -0.975 H8B  A1JD5 36 
A1JD5 H8A  H4  H 0 1 N N N N N N -35.689 21.470 -4.240  -4.658  0.748  0.789  H8A  A1JD5 37 
A1JD5 H20  H5  H 0 1 N N N N N N -24.437 16.689 -8.979  6.104   3.176  -0.247 H20  A1JD5 38 
A1JD5 H24A H6  H 0 0 N N N N N N -25.872 17.727 -12.632 8.482   0.394  -0.926 H24A A1JD5 39 
A1JD5 H24B H7  H 0 0 N N N N N N -26.714 17.198 -11.136 9.169   0.350  0.716  H24B A1JD5 40 
A1JD5 H24C H8  H 0 0 N N N N N N -26.191 18.907 -11.316 7.502   -0.207 0.433  H24C A1JD5 41 
A1JD5 H28A H9  H 0 0 N N N N N N -35.512 23.722 -5.978  -6.592  2.210  -1.092 H28A A1JD5 42 
A1JD5 H28B H10 H 0 0 N N N N N N -35.631 22.934 -7.588  -6.504  2.428  0.672  H28B A1JD5 43 
A1JD5 H1   H11 H 0 1 N N N N N N -35.013 18.914 -4.970  -3.890  -3.643 0.397  H1   A1JD5 44 
A1JD5 H18A H12 H 0 0 N N N N N N -25.535 19.273 -6.986  4.251   1.401  -1.810 H18A A1JD5 45 
A1JD5 H18B H13 H 0 0 N N N N N N -25.101 17.537 -6.829  3.763   2.467  -0.471 H18B A1JD5 46 
A1JD5 H19B H14 H 0 0 N N N N N N -26.706 17.292 -8.938  5.737   0.147  -0.271 H19B A1JD5 47 
A1JD5 H19A H15 H 0 0 N N N N N N -26.309 19.030 -9.154  5.249   1.214  1.068  H19A A1JD5 48 
A1JD5 H23B H16 H 0 0 N N N N N N -24.196 15.898 -12.281 8.444   3.957  0.149  H23B A1JD5 49 
A1JD5 H23A H17 H 0 0 N N N N N N -23.272 15.810 -10.743 9.719   2.782  0.550  H23A A1JD5 50 
A1JD5 H23C H18 H 0 0 N N N N N N -25.022 15.405 -10.764 9.032   2.825  -1.092 H23C A1JD5 51 
A1JD5 H25A H19 H 0 0 N N N N N N -23.497 18.258 -12.614 6.676   1.383  2.175  H25A A1JD5 52 
A1JD5 H25C H20 H 0 0 N N N N N N -23.744 19.462 -11.304 8.343   1.939  2.458  H25C A1JD5 53 
A1JD5 H25B H21 H 0 0 N N N N N N -22.532 18.151 -11.103 7.068   3.115  2.057  H25B A1JD5 54 
A1JD5 H29B H22 H 0 0 N N N N N N -30.119 14.269 -3.375  -0.501  -2.400 2.464  H29B A1JD5 55 
A1JD5 H29A H23 H 0 0 N N N N N N -30.087 14.236 -5.170  0.683   -3.318 3.425  H29A A1JD5 56 
A1JD5 H29C H24 H 0 0 N N N N N N -28.929 15.272 -4.270  1.165   -1.797 2.635  H29C A1JD5 57 
A1JD5 H3   H25 H 0 1 N N N N N N -31.871 21.389 -6.475  -2.816  0.456  -0.159 H3   A1JD5 58 
A1JD5 H30A H26 H 0 0 N N N N N N -31.956 15.583 -4.316  0.416   -4.414 1.260  H30A A1JD5 59 
A1JD5 H30B H27 H 0 0 N N N N N N -30.797 16.619 -3.416  2.030   -3.667 1.325  H30B A1JD5 60 
A1JD5 H31B H28 H 0 0 N N N N N N -32.563 14.752 -7.693  0.571   -3.337 -3.326 H31B A1JD5 61 
A1JD5 H31C H29 H 0 0 N N N N N N -32.286 14.532 -5.932  -0.589  -2.423 -2.332 H31C A1JD5 62 
A1JD5 H31A H30 H 0 0 N N N N N N -33.283 15.906 -6.519  1.066   -1.810 -2.558 H31A A1JD5 63 
A1JD5 H32B H31 H 0 0 N N N N N N -30.321 15.477 -7.057  1.982   -3.676 -1.272 H32B A1JD5 64 
A1JD5 H32A H32 H 0 0 N N N N N N -31.318 16.851 -7.644  0.371   -4.422 -1.145 H32A A1JD5 65 
A1JD5 H33B H33 H 0 0 N N N N N N -26.901 18.794 -3.096  1.512   2.545  1.219  H33B A1JD5 66 
A1JD5 H33C H34 H 0 0 N N N N N N -25.540 18.071 -4.018  1.868   1.496  2.612  H33C A1JD5 67 
A1JD5 H33A H35 H 0 0 N N N N N N -26.101 19.734 -4.401  3.200   2.210  1.673  H33A A1JD5 68 
A1JD5 H9B  H36 H 0 1 N N N N N N -37.190 21.327 -6.810  -7.109  -0.193 -0.768 H9B  A1JD5 69 
A1JD5 H9A  H37 H 0 1 N N N N N N -37.526 22.259 -5.312  -7.021  0.025  0.996  H9A  A1JD5 70 
A1JD5 H11  H38 H 0 1 N N N N N N -36.029 25.695 -7.127  -8.406  4.052  -0.332 H11  A1JD5 71 
A1JD5 H10  H39 H 0 1 N N N N N N -38.823 25.890 -7.528  -10.675 4.387  -0.261 H10  A1JD5 72 
A1JD5 H21  H40 H 0 1 N N N N N N -22.760 18.247 -9.316  7.094   1.128  -2.052 H21  A1JD5 73 
# 
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 
A1JD5 C29 C30  SING N N 1  
A1JD5 C12 C30  SING N N 2  
A1JD5 C31 C32  SING N N 3  
A1JD5 C12 C32  SING N N 4  
A1JD5 C15 C33  SING N N 5  
A1JD5 C1  C2   DOUB Y N 6  
A1JD5 C2  C3   SING Y N 7  
A1JD5 C3  C4   DOUB Y N 8  
A1JD5 C4  C5   SING Y N 9  
A1JD5 C5  C6   DOUB Y N 10 
A1JD5 C6  C1   SING Y N 11 
A1JD5 C2  O7   SING N N 12 
A1JD5 O7  C8   SING N N 13 
A1JD5 C9  C8   SING N N 14 
A1JD5 C28 C9   SING N N 15 
A1JD5 N11 O10  SING N N 16 
A1JD5 C27 N11  SING N N 17 
A1JD5 C5  C12  SING N N 18 
A1JD5 C12 C13  SING N N 19 
A1JD5 C13 N14  DOUB Y N 20 
A1JD5 N14 C15  SING Y N 21 
A1JD5 C15 C16  DOUB Y N 22 
A1JD5 C16 S17  SING Y N 23 
A1JD5 S17 C13  SING Y N 24 
A1JD5 C16 C18  SING N N 25 
A1JD5 C18 C19  SING N N 26 
A1JD5 C19 C20  SING N N 27 
A1JD5 C20 O21  SING N N 28 
A1JD5 C20 C22  SING N N 29 
A1JD5 C22 C23  SING N N 30 
A1JD5 C22 C24  SING N N 31 
A1JD5 C22 C25  SING N N 32 
A1JD5 C27 O26  DOUB N N 33 
A1JD5 C28 C27  SING N N 34 
A1JD5 C4  H4   SING N N 35 
A1JD5 C6  H6   SING N N 36 
A1JD5 C8  H8B  SING N N 37 
A1JD5 C8  H8A  SING N N 38 
A1JD5 C20 H20  SING N N 39 
A1JD5 C24 H24A SING N N 40 
A1JD5 C24 H24B SING N N 41 
A1JD5 C24 H24C SING N N 42 
A1JD5 C28 H28A SING N N 43 
A1JD5 C28 H28B SING N N 44 
A1JD5 C1  H1   SING N N 45 
A1JD5 C18 H18A SING N N 46 
A1JD5 C18 H18B SING N N 47 
A1JD5 C19 H19B SING N N 48 
A1JD5 C19 H19A SING N N 49 
A1JD5 C23 H23B SING N N 50 
A1JD5 C23 H23A SING N N 51 
A1JD5 C23 H23C SING N N 52 
A1JD5 C25 H25A SING N N 53 
A1JD5 C25 H25C SING N N 54 
A1JD5 C25 H25B SING N N 55 
A1JD5 C29 H29B SING N N 56 
A1JD5 C29 H29A SING N N 57 
A1JD5 C29 H29C SING N N 58 
A1JD5 C3  H3   SING N N 59 
A1JD5 C30 H30A SING N N 60 
A1JD5 C30 H30B SING N N 61 
A1JD5 C31 H31B SING N N 62 
A1JD5 C31 H31C SING N N 63 
A1JD5 C31 H31A SING N N 64 
A1JD5 C32 H32B SING N N 65 
A1JD5 C32 H32A SING N N 66 
A1JD5 C33 H33B SING N N 67 
A1JD5 C33 H33C SING N N 68 
A1JD5 C33 H33A SING N N 69 
A1JD5 C9  H9B  SING N N 70 
A1JD5 C9  H9A  SING N N 71 
A1JD5 N11 H11  SING N N 72 
A1JD5 O10 H10  SING N N 73 
A1JD5 O21 H21  SING N N 74 
# 
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 
A1JD5 InChI            InChI                1.06  "InChI=1S/C26H40N2O4S/c1-7-26(8-2,19-11-13-20(14-12-19)32-17-9-10-23(30)28-31)24-27-18(3)21(33-24)15-16-22(29)25(4,5)6/h11-14,22,29,31H,7-10,15-17H2,1-6H3,(H,28,30)/t22-/m0/s1" 
A1JD5 InChIKey         InChI                1.06  CHEHAHOVAVDOHQ-QFIPXVFZSA-N                                                                                                                                                      
A1JD5 SMILES_CANONICAL CACTVS               3.385 "CCC(CC)(c1ccc(OCCCC(=O)NO)cc1)c2sc(CC[C@H](O)C(C)(C)C)c(C)n2"                                                                                                                   
A1JD5 SMILES           CACTVS               3.385 "CCC(CC)(c1ccc(OCCCC(=O)NO)cc1)c2sc(CC[CH](O)C(C)(C)C)c(C)n2"                                                                                                                    
A1JD5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(CC)(c1ccc(cc1)OCCCC(=O)NO)c2nc(c(s2)CC[C@@H](C(C)(C)C)O)C"                                                                                                                  
A1JD5 SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(CC)(c1ccc(cc1)OCCCC(=O)NO)c2nc(c(s2)CCC(C(C)(C)C)O)C"                                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1JD5 
_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        "4-[4-[3-[5-[(3~{S})-4,4-dimethyl-3-oxidanyl-pentyl]-4-methyl-1,3-thiazol-2-yl]pentan-3-yl]phenoxy]-~{N}-oxidanyl-butanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JD5 "Create component" 2025-05-29 PDBE 
A1JD5 "Initial release"  2025-10-01 RCSB 
# 
