data_A1IKY
# 
_chem_comp.id                                    A1IKY 
_chem_comp.name                                  "~{N}-[6-(oxidanylamino)-6-oxidanylidene-hexoxy]-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazolidine-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H26 N4 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-14 
_chem_comp.pdbx_modified_date                    2024-11-29 
_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                        418.510 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IKY 
_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        9GGH 
_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 
A1IKY N1  N1  N 0 1 Y N N N N N 12.845 -13.033 23.035 2.010   0.243  -0.026 N1  A1IKY 1  
A1IKY N3  N2  N 0 1 N N N N N N 2.590  -14.203 22.898 -11.455 -0.111 0.028  N3  A1IKY 2  
A1IKY C4  C1  C 0 1 Y N N N N N 15.126 -13.290 19.534 6.105   -0.956 -0.054 C4  A1IKY 3  
A1IKY C5  C2  C 0 1 Y N N N N N 14.428 -13.175 20.718 4.773   -0.600 -0.045 C5  A1IKY 4  
A1IKY C6  C3  C 0 1 Y N N N N N 14.034 -11.931 21.204 4.412   0.746  -0.032 C6  A1IKY 5  
A1IKY C7  C4  C 0 1 Y N N N N N 13.301 -11.847 22.484 2.979   1.131  -0.022 C7  A1IKY 6  
A1IKY C8  C5  C 0 1 Y N N N N N 13.043 -10.741 23.226 2.571   2.432  -0.008 C8  A1IKY 7  
A1IKY C10 C6  C 0 1 N N N N N N 11.093 -13.819 24.460 -0.435  -0.087 -0.018 C10 A1IKY 8  
A1IKY C13 C7  C 0 1 N N N N N N 6.788  -14.160 24.761 -6.520  0.409  0.012  C13 A1IKY 9  
A1IKY C15 C8  C 0 1 N N N N N N 4.584  -13.257 23.794 -9.016  0.301  0.021  C15 A1IKY 10 
A1IKY C17 C9  C 0 1 N N N N N N 16.604 -11.099 16.861 8.731   -1.248 -1.173 C17 A1IKY 11 
A1IKY C20 C10 C 0 1 N N N N N N 16.499 -13.512 17.032 8.814   -1.003 1.211  C20 A1IKY 12 
A1IKY C1  C11 C 0 1 Y N N N N N 14.352 -10.785 20.481 5.399   1.730  -0.027 C1  A1IKY 13 
A1IKY C2  C12 C 0 1 Y N N N N N 15.047 -10.869 19.290 6.730   1.370  -0.036 C2  A1IKY 14 
A1IKY C3  C13 C 0 1 Y N N N N N 15.441 -12.131 18.804 7.088   0.027  -0.044 C3  A1IKY 15 
A1IKY S1  S1  S 0 1 Y N N N N N 12.127 -11.187 24.626 0.862   2.479  -0.001 S1  A1IKY 16 
A1IKY C9  C14 C 0 1 Y N N N N N 11.981 -12.814 24.026 0.798   0.720  -0.016 C9  A1IKY 17 
A1IKY N2  N3  N 0 1 N N N N N N 10.296 -13.561 25.535 -1.638  0.520  -0.008 N2  A1IKY 18 
A1IKY O1  O1  O 0 1 N N N N N N 11.071 -14.888 23.841 -0.366  -1.301 -0.029 O1  A1IKY 19 
A1IKY O2  O2  O 0 1 N N N N N N 9.362  -14.436 26.147 -2.822  -0.256 -0.010 O2  A1IKY 20 
A1IKY C11 C15 C 0 1 N N N N N N 8.917  -15.514 25.304 -4.024  0.518  0.002  C11 A1IKY 21 
A1IKY C12 C16 C 0 1 N N N N N N 7.854  -15.149 24.299 -5.233  -0.419 -0.001 C12 A1IKY 22 
A1IKY C14 C17 C 0 1 N N N N N N 6.068  -13.511 23.580 -7.729  -0.527 0.009  C14 A1IKY 23 
A1IKY C16 C18 C 0 1 N N N N N N 3.741  -13.648 22.597 -10.207 -0.622 0.018  C16 A1IKY 24 
A1IKY O3  O3  O 0 1 N N N N N N 4.103  -13.457 21.426 -10.044 -1.823 0.007  O3  A1IKY 25 
A1IKY O4  O4  O 0 1 N N N N N N 1.772  -14.731 21.908 -12.574 -0.978 0.025  O4  A1IKY 26 
A1IKY N4  N4  N 0 1 N N N N N N 16.130 -12.237 17.640 8.437   -0.335 -0.053 N4  A1IKY 27 
A1IKY C18 C19 C 0 1 N N N N N N 17.587 -11.716 15.890 9.342   -2.530 -0.569 C18 A1IKY 28 
A1IKY C19 C20 C 0 1 N N N N N N 17.113 -13.124 15.702 9.883   -2.047 0.802  C19 A1IKY 29 
A1IKY H3  H3  H 0 1 N N N N N N 2.298  -14.246 23.854 -11.586 0.850  0.037  H3  A1IKY 30 
A1IKY H4  H4  H 0 1 N N N N N N 15.428 -14.261 19.171 6.385   -1.999 -0.064 H4  A1IKY 31 
A1IKY H5  H5  H 0 1 N N N N N N 14.183 -14.065 21.278 4.010   -1.364 -0.049 H5  A1IKY 32 
A1IKY H7  H7  H 0 1 N N N N N N 13.360 -9.738  22.981 3.222   3.294  -0.003 H7  A1IKY 33 
A1IKY H9  H9  H 0 1 N N N N N N 7.268  -13.373 25.362 -6.543  1.030  0.908  H9  A1IKY 34 
A1IKY H10 H10 H 0 1 N N N N N N 6.050  -14.694 25.378 -6.551  1.046  -0.872 H10 A1IKY 35 
A1IKY H11 H11 H 0 1 N N N N N N 4.436  -12.185 23.992 -9.039  0.922  0.917  H11 A1IKY 36 
A1IKY H12 H12 H 0 1 N N N N N N 4.250  -13.841 24.664 -9.047  0.938  -0.863 H12 A1IKY 37 
A1IKY H13 H13 H 0 1 N N N N N N 17.101 -10.361 17.507 7.812   -1.491 -1.705 H13 A1IKY 38 
A1IKY H14 H14 H 0 1 N N N N N N 15.773 -10.617 16.325 9.442   -0.782 -1.855 H14 A1IKY 39 
A1IKY H15 H15 H 0 1 N N N N N N 15.612 -14.145 16.883 9.236   -0.281 1.910  H15 A1IKY 40 
A1IKY H16 H16 H 0 1 N N N N N N 17.229 -14.046 17.658 7.949   -1.497 1.652  H16 A1IKY 41 
A1IKY H17 H17 H 0 1 N N N N N N 14.052 -9.818  20.856 5.122   2.774  -0.017 H17 A1IKY 42 
A1IKY H18 H18 H 0 1 N N N N N N 15.286 -9.974  18.736 7.495   2.132  -0.033 H18 A1IKY 43 
A1IKY H20 H20 H 0 1 N N N N N N 10.379 -12.650 25.939 -1.692  1.488  0.001  H20 A1IKY 44 
A1IKY H21 H21 H 0 1 N N N N N N 8.515  -16.308 25.951 -4.047  1.138  0.898  H21 A1IKY 45 
A1IKY H22 H22 H 0 1 N N N N N N 9.789  -15.897 24.753 -4.055  1.155  -0.882 H22 A1IKY 46 
A1IKY H23 H23 H 0 1 N N N N N N 7.343  -16.077 24.002 -5.202  -1.056 0.883  H23 A1IKY 47 
A1IKY H24 H24 H 0 1 N N N N N N 8.358  -14.712 23.424 -5.210  -1.040 -0.897 H24 A1IKY 48 
A1IKY H25 H25 H 0 1 N N N N N N 6.179  -14.172 22.708 -7.706  -1.148 -0.887 H25 A1IKY 49 
A1IKY H26 H26 H 0 1 N N N N N N 6.553  -12.546 23.373 -7.699  -1.164 0.893  H26 A1IKY 50 
A1IKY H27 H27 H 0 1 N N N N N N 2.162  -14.572 21.056 -13.426 -0.521 0.033  H27 A1IKY 51 
A1IKY H28 H28 H 0 1 N N N N N N 18.604 -11.703 16.309 8.577   -3.295 -0.433 H28 A1IKY 52 
A1IKY H29 H29 H 0 1 N N N N N N 17.577 -11.174 14.933 10.151  -2.904 -1.196 H29 A1IKY 53 
A1IKY H30 H30 H 0 1 N N N N N N 16.362 -13.175 14.900 10.863  -1.581 0.693  H30 A1IKY 54 
A1IKY H31 H31 H 0 1 N N N N N N 17.956 -13.786 15.458 9.921   -2.868 1.518  H31 A1IKY 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 
A1IKY C19 C18 SING N N 1  
A1IKY C19 C20 SING N N 2  
A1IKY C18 C17 SING N N 3  
A1IKY C17 N4  SING N N 4  
A1IKY C20 N4  SING N N 5  
A1IKY N4  C3  SING N N 6  
A1IKY C3  C2  DOUB Y N 7  
A1IKY C3  C4  SING Y N 8  
A1IKY C2  C1  SING Y N 9  
A1IKY C4  C5  DOUB Y N 10 
A1IKY C1  C6  DOUB Y N 11 
A1IKY C5  C6  SING Y N 12 
A1IKY C6  C7  SING N N 13 
A1IKY O3  C16 DOUB N N 14 
A1IKY O4  N3  SING N N 15 
A1IKY C7  N1  SING Y N 16 
A1IKY C7  C8  DOUB Y N 17 
A1IKY C16 N3  SING N N 18 
A1IKY C16 C15 SING N N 19 
A1IKY N1  C9  DOUB Y N 20 
A1IKY C8  S1  SING Y N 21 
A1IKY C14 C15 SING N N 22 
A1IKY C14 C13 SING N N 23 
A1IKY O1  C10 DOUB N N 24 
A1IKY C9  C10 SING N N 25 
A1IKY C9  S1  SING Y N 26 
A1IKY C12 C13 SING N N 27 
A1IKY C12 C11 SING N N 28 
A1IKY C10 N2  SING N N 29 
A1IKY C11 O2  SING N N 30 
A1IKY N2  O2  SING N N 31 
A1IKY N3  H3  SING N N 32 
A1IKY C4  H4  SING N N 33 
A1IKY C5  H5  SING N N 34 
A1IKY C8  H7  SING N N 35 
A1IKY C13 H9  SING N N 36 
A1IKY C13 H10 SING N N 37 
A1IKY C15 H11 SING N N 38 
A1IKY C15 H12 SING N N 39 
A1IKY C17 H13 SING N N 40 
A1IKY C17 H14 SING N N 41 
A1IKY C20 H15 SING N N 42 
A1IKY C20 H16 SING N N 43 
A1IKY C1  H17 SING N N 44 
A1IKY C2  H18 SING N N 45 
A1IKY N2  H20 SING N N 46 
A1IKY C11 H21 SING N N 47 
A1IKY C11 H22 SING N N 48 
A1IKY C12 H23 SING N N 49 
A1IKY C12 H24 SING N N 50 
A1IKY C14 H25 SING N N 51 
A1IKY C14 H26 SING N N 52 
A1IKY O4  H27 SING N N 53 
A1IKY C18 H28 SING N N 54 
A1IKY C18 H29 SING N N 55 
A1IKY C19 H30 SING N N 56 
A1IKY C19 H31 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 
A1IKY InChI            InChI                1.06  "InChI=1S/C20H26N4O4S/c25-18(22-27)6-2-1-5-13-28-23-19(26)20-21-17(14-29-20)15-7-9-16(10-8-15)24-11-3-4-12-24/h7-10,14,27H,1-6,11-13H2,(H,22,25)(H,23,26)" 
A1IKY InChIKey         InChI                1.06  KBLCAMIJGLOLHZ-UHFFFAOYSA-N                                                                                                                                
A1IKY SMILES_CANONICAL CACTVS               3.385 "ONC(=O)CCCCCONC(=O)c1scc(n1)c2ccc(cc2)N3CCCC3"                                                                                                            
A1IKY SMILES           CACTVS               3.385 "ONC(=O)CCCCCONC(=O)c1scc(n1)c2ccc(cc2)N3CCCC3"                                                                                                            
A1IKY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1c2csc(n2)C(=O)NOCCCCCC(=O)NO)N3CCCC3"                                                                                                            
A1IKY SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1c2csc(n2)C(=O)NOCCCCCC(=O)NO)N3CCCC3"                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1IKY 
_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}-[6-(oxidanylamino)-6-oxidanylidene-hexoxy]-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazole-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IKY "Create component"   2024-08-14 PDBE 
A1IKY "Other modification" 2024-09-18 PDBE 
A1IKY "Initial release"    2024-12-04 RCSB 
# 
