data_A1ITQ
# 
_chem_comp.id                                    A1ITQ 
_chem_comp.name                                  "~{N}-[(3~{S})-4-[3-(2-azanyl-2-oxidanylidene-ethyl)sulfanylpropylamino]-3-[2-(3-chlorophenyl)ethanoylamino]-4-oxidanylidene-butyl]-5-chloranyl-thiophene-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H26 Cl2 N4 O4 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-08 
_chem_comp.pdbx_modified_date                    2025-10-31 
_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                        545.502 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ITQ 
_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        9H79 
_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 
A1ITQ C18 C1  C  0 1 Y N N N N N -9.622  19.735 -35.169 3.028   4.338  0.172  C18 A1ITQ 1  
A1ITQ C19 C2  C  0 1 Y N N N N N -8.985  18.851 -34.322 3.308   5.041  1.329  C19 A1ITQ 2  
A1ITQ C20 C3  C  0 1 Y N N N N N -8.690  17.574 -34.735 2.388   5.944  1.829  C20 A1ITQ 3  
A1ITQ C1  C4  C  0 1 N N N N N N -8.472  21.864 -30.034 -9.591  -2.798 0.935  C1  A1ITQ 4  
A1ITQ C17 C5  C  0 1 Y N N N N N -9.983  19.351 -36.449 1.830   4.541  -0.488 C17 A1ITQ 5  
A1ITQ C16 C6  C  0 1 N N N N N N -10.682 20.308 -37.380 1.525   3.774  -1.748 C16 A1ITQ 6  
A1ITQ C15 C7  C  0 1 N N N N N N -11.926 20.883 -36.747 0.824   2.487  -1.396 C15 A1ITQ 7  
A1ITQ C14 C8  C  0 1 Y N N N N N -11.854 25.970 -39.072 5.938   -4.269 1.155  C14 A1ITQ 8  
A1ITQ C13 C9  C  0 1 Y N N N N N -13.172 26.256 -38.744 6.620   -4.230 0.002  C13 A1ITQ 9  
A1ITQ C12 C10 C  0 1 Y N N N N N -13.957 25.114 -38.743 6.018   -3.518 -1.007 C12 A1ITQ 10 
A1ITQ C11 C11 C  0 1 Y N N N N N -13.244 23.966 -39.051 4.817   -2.974 -0.644 C11 A1ITQ 11 
A1ITQ C10 C12 C  0 1 N N N N N N -13.671 22.556 -39.215 3.953   -2.168 -1.509 C10 A1ITQ 12 
A1ITQ C6  C13 C  0 1 N N N N N N -14.577 20.252 -34.908 -1.515  0.693  -1.306 C6  A1ITQ 13 
A1ITQ C7  C14 C  0 1 N N S N N N -14.290 20.659 -36.353 -0.230  0.383  -2.029 C7  A1ITQ 14 
A1ITQ C8  C15 C  0 1 N N N N N N -15.422 20.229 -37.281 0.673   -0.459 -1.125 C8  A1ITQ 15 
A1ITQ C9  C16 C  0 1 N N N N N N -15.295 20.826 -38.661 1.923   -0.879 -1.901 C9  A1ITQ 16 
A1ITQ C5  C17 C  0 1 N N N N N N -13.324 19.680 -32.852 -3.744  0.070  -0.543 C5  A1ITQ 17 
A1ITQ C4  C18 C  0 1 N N N N N N -12.979 21.098 -32.450 -4.679  -1.138 -0.624 C4  A1ITQ 18 
A1ITQ C3  C19 C  0 1 N N N N N N -11.487 21.389 -32.561 -5.984  -0.823 0.110  C3  A1ITQ 19 
A1ITQ C2  C20 C  0 1 N N N N N N -9.959  21.881 -30.262 -8.559  -1.699 0.925  C2  A1ITQ 20 
A1ITQ C21 C21 C  0 1 Y N N N N N -9.047  17.195 -36.003 1.187   6.143  1.173  C21 A1ITQ 21 
A1ITQ C22 C22 C  0 1 Y N N N N N -9.692  18.061 -36.855 0.912   5.446  0.009  C22 A1ITQ 22 
A1ITQ N1  N1  N  0 1 N N N N N N -7.819  22.931 -30.429 -10.771 -2.608 1.558  N1  A1ITQ 23 
A1ITQ N2  N2  N  0 1 N N N N N N -13.626 19.567 -34.271 -2.494  -0.231 -1.246 N2  A1ITQ 24 
A1ITQ N3  N3  N  0 1 N N N N N N -14.808 22.199 -38.623 2.787   -1.685 -1.035 N3  A1ITQ 25 
A1ITQ N4  N4  N  0 1 N N N N N N -13.018 20.128 -36.803 0.452   1.634  -2.371 N4  A1ITQ 26 
A1ITQ O1  O1  O  0 1 N N N N N N -7.942  20.893 -29.511 -9.359  -3.853 0.383  O1  A1ITQ 27 
A1ITQ O2  O2  O  0 1 N N N N N N -15.640 20.565 -34.381 -1.669  1.774  -0.779 O2  A1ITQ 28 
A1ITQ O3  O3  O  0 1 N N N N N N -12.986 21.771 -39.866 4.287   -1.935 -2.656 O3  A1ITQ 29 
A1ITQ O4  O4  O  0 1 N N N N N N -11.921 21.987 -36.209 0.594   2.220  -0.236 O4  A1ITQ 30 
A1ITQ S1  S1  S  0 1 N N N N N N -10.470 20.517 -31.343 -7.092  -2.257 0.014  S1  A1ITQ 31 
A1ITQ S2  S2  S  0 1 Y N N N N N -11.566 24.296 -39.276 4.476   -3.398 1.028  S2  A1ITQ 32 
A1ITQ CL1 CL1 CL 0 0 N N N N N N -10.571 27.086 -39.286 6.466   -5.102 2.583  CL1 A1ITQ 33 
A1ITQ CL2 CL2 CL 0 0 N N N N N N -8.688  15.581 -36.546 0.032   7.275  1.801  CL2 A1ITQ 34 
A1ITQ H1  H1  H  0 1 N N N N N N -9.841  20.737 -34.830 3.747   3.634  -0.219 H1  A1ITQ 35 
A1ITQ H2  H2  H  0 1 N N N N N N -8.716  19.166 -33.325 4.246   4.886  1.842  H2  A1ITQ 36 
A1ITQ H3  H3  H  0 1 N N N N N N -8.187  16.883 -34.074 2.607   6.493  2.733  H3  A1ITQ 37 
A1ITQ H4  H4  H  0 1 N N N N N N -10.963 19.772 -38.299 0.882   4.373  -2.392 H4  A1ITQ 38 
A1ITQ H5  H5  H  0 1 N N N N N N -9.995  21.130 -37.630 2.455   3.549  -2.271 H5  A1ITQ 39 
A1ITQ H6  H6  H  0 1 N N N N N N -13.540 27.246 -38.518 7.574   -4.721 -0.124 H6  A1ITQ 40 
A1ITQ H7  H7  H  0 1 N N N N N N -15.015 25.118 -38.525 6.450   -3.399 -1.990 H7  A1ITQ 41 
A1ITQ H8  H8  H  0 1 N N N N N N -14.238 21.757 -36.382 -0.450  -0.172 -2.940 H8  A1ITQ 42 
A1ITQ H9  H9  H  0 1 N N N N N N -16.379 20.551 -36.844 0.966   0.129  -0.255 H9  A1ITQ 43 
A1ITQ H10 H10 H  0 1 N N N N N N -15.410 19.133 -37.368 0.133   -1.348 -0.798 H10 A1ITQ 44 
A1ITQ H11 H11 H  0 1 N N N N N N -16.283 20.814 -39.145 1.630   -1.466 -2.771 H11 A1ITQ 45 
A1ITQ H12 H12 H  0 1 N N N N N N -14.592 20.217 -39.247 2.463   0.010  -2.227 H12 A1ITQ 46 
A1ITQ H13 H13 H  0 1 N N N N N N -14.202 19.353 -32.276 -4.223  0.932  -1.008 H13 A1ITQ 47 
A1ITQ H14 H14 H  0 1 N N N N N N -12.469 19.028 -32.619 -3.529  0.294  0.501  H14 A1ITQ 48 
A1ITQ H15 H15 H  0 1 N N N N N N -13.524 21.793 -33.106 -4.894  -1.362 -1.669 H15 A1ITQ 49 
A1ITQ H16 H16 H  0 1 N N N N N N -13.293 21.255 -31.407 -4.199  -2.000 -0.159 H16 A1ITQ 50 
A1ITQ H17 H17 H  0 1 N N N N N N -11.151 21.093 -33.566 -5.769  -0.600 1.155  H17 A1ITQ 51 
A1ITQ H18 H18 H  0 1 N N N N N N -11.335 22.470 -32.427 -6.463  0.038  -0.355 H18 A1ITQ 52 
A1ITQ H19 H19 H  0 1 N N N N N N -10.240 22.836 -30.731 -8.974  -0.816 0.439  H19 A1ITQ 53 
A1ITQ H20 H20 H  0 1 N N N N N N -10.472 21.784 -29.294 -8.279  -1.454 1.949  H20 A1ITQ 54 
A1ITQ H21 H21 H  0 1 N N N N N N -9.972  17.733 -37.845 -0.024  5.605  -0.507 H21 A1ITQ 55 
A1ITQ H22 H22 H  0 1 N N N N N N -6.828  22.983 -30.309 -11.435 -3.315 1.565  H22 A1ITQ 56 
A1ITQ H23 H23 H  0 1 N N N N N N -8.313  23.692 -30.850 -10.956 -1.764 2.000  H23 A1ITQ 57 
A1ITQ H24 H24 H  0 1 N N N N N N -13.079 18.927 -34.810 -2.372  -1.096 -1.668 H24 A1ITQ 58 
A1ITQ H25 H25 H  0 1 N N N N N N -15.343 22.892 -38.139 2.521   -1.871 -0.121 H25 A1ITQ 59 
A1ITQ H26 H26 H  0 1 N N N N N N -12.963 19.194 -37.155 0.636   1.848  -3.299 H26 A1ITQ 60 
# 
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 
A1ITQ O3  C10 DOUB N N 1  
A1ITQ CL1 C14 SING N N 2  
A1ITQ S2  C14 SING Y N 3  
A1ITQ S2  C11 SING Y N 4  
A1ITQ C10 C11 SING N N 5  
A1ITQ C10 N3  SING N N 6  
A1ITQ C14 C13 DOUB Y N 7  
A1ITQ C11 C12 DOUB Y N 8  
A1ITQ C13 C12 SING Y N 9  
A1ITQ C9  N3  SING N N 10 
A1ITQ C9  C8  SING N N 11 
A1ITQ C16 C15 SING N N 12 
A1ITQ C16 C17 SING N N 13 
A1ITQ C8  C7  SING N N 14 
A1ITQ C22 C17 DOUB Y N 15 
A1ITQ C22 C21 SING Y N 16 
A1ITQ N4  C15 SING N N 17 
A1ITQ N4  C7  SING N N 18 
A1ITQ C15 O4  DOUB N N 19 
A1ITQ CL2 C21 SING N N 20 
A1ITQ C17 C18 SING Y N 21 
A1ITQ C7  C6  SING N N 22 
A1ITQ C21 C20 DOUB Y N 23 
A1ITQ C18 C19 DOUB Y N 24 
A1ITQ C6  O2  DOUB N N 25 
A1ITQ C6  N2  SING N N 26 
A1ITQ C20 C19 SING Y N 27 
A1ITQ N2  C5  SING N N 28 
A1ITQ C5  C4  SING N N 29 
A1ITQ C3  C4  SING N N 30 
A1ITQ C3  S1  SING N N 31 
A1ITQ S1  C2  SING N N 32 
A1ITQ N1  C1  SING N N 33 
A1ITQ C2  C1  SING N N 34 
A1ITQ C1  O1  DOUB N N 35 
A1ITQ C18 H1  SING N N 36 
A1ITQ C19 H2  SING N N 37 
A1ITQ C20 H3  SING N N 38 
A1ITQ C16 H4  SING N N 39 
A1ITQ C16 H5  SING N N 40 
A1ITQ C13 H6  SING N N 41 
A1ITQ C12 H7  SING N N 42 
A1ITQ C7  H8  SING N N 43 
A1ITQ C8  H9  SING N N 44 
A1ITQ C8  H10 SING N N 45 
A1ITQ C9  H11 SING N N 46 
A1ITQ C9  H12 SING N N 47 
A1ITQ C5  H13 SING N N 48 
A1ITQ C5  H14 SING N N 49 
A1ITQ C4  H15 SING N N 50 
A1ITQ C4  H16 SING N N 51 
A1ITQ C3  H17 SING N N 52 
A1ITQ C3  H18 SING N N 53 
A1ITQ C2  H19 SING N N 54 
A1ITQ C2  H20 SING N N 55 
A1ITQ C22 H21 SING N N 56 
A1ITQ N1  H22 SING N N 57 
A1ITQ N1  H23 SING N N 58 
A1ITQ N2  H24 SING N N 59 
A1ITQ N3  H25 SING N N 60 
A1ITQ N4  H26 SING N N 61 
# 
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 
A1ITQ InChI            InChI                1.06  "InChI=1S/C22H26Cl2N4O4S2/c23-15-4-1-3-14(11-15)12-20(30)28-16(21(31)26-8-2-10-33-13-19(25)29)7-9-27-22(32)17-5-6-18(24)34-17/h1,3-6,11,16H,2,7-10,12-13H2,(H2,25,29)(H,26,31)(H,27,32)(H,28,30)/t16-/m0/s1" 
A1ITQ InChIKey         InChI                1.06  AHAKNDPOUBPYNA-INIZCTEOSA-N                                                                                                                                                                                  
A1ITQ SMILES_CANONICAL CACTVS               3.385 "NC(=O)CSCCCNC(=O)[C@H](CCNC(=O)c1sc(Cl)cc1)NC(=O)Cc2cccc(Cl)c2"                                                                                                                                             
A1ITQ SMILES           CACTVS               3.385 "NC(=O)CSCCCNC(=O)[CH](CCNC(=O)c1sc(Cl)cc1)NC(=O)Cc2cccc(Cl)c2"                                                                                                                                              
A1ITQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)Cl)CC(=O)N[C@@H](CCNC(=O)c2ccc(s2)Cl)C(=O)NCCCSCC(=O)N"                                                                                                                                          
A1ITQ SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)Cl)CC(=O)NC(CCNC(=O)c2ccc(s2)Cl)C(=O)NCCCSCC(=O)N"                                                                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1ITQ 
_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}-[(3~{S})-4-[3-(2-azanyl-2-oxidanylidene-ethyl)sulfanylpropylamino]-3-[2-(3-chlorophenyl)ethanoylamino]-4-oxidanylidene-butyl]-5-chloranyl-thiophene-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 
A1ITQ "Create component" 2024-11-08 PDBE 
A1ITQ "Initial release"  2025-11-05 RCSB 
# 
