data_A1ISR
# 
_chem_comp.id                                    A1ISR 
_chem_comp.name                                  "~{N}-[(3~{S})-4-[3-(2-azanyl-2-oxidanylidene-ethyl)sulfanylpropylamino]-4-oxidanylidene-3-(2-phenylethanoylamino)butyl]-5-chloranyl-thiophene-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H27 Cl 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                     2024-10-28 
_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                        511.057 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ISR 
_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        9H5N 
_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 
A1ISR C13 C1  C  0 1 Y N N N N N 6.746  -33.324 1.151  6.627   -3.721 -0.279 C13 A1ISR 1  
A1ISR C1  C2  C  0 1 N N N N N N 12.994 -24.198 -2.989 -9.588  -2.413 0.800  C1  A1ISR 2  
A1ISR C3  C3  C  0 1 N N N N N N 11.193 -26.805 -2.784 -5.983  -0.359 0.193  C3  A1ISR 3  
A1ISR C4  C4  C  0 1 N N N N N N 12.240 -27.739 -3.387 -4.677  -0.592 -0.570 C4  A1ISR 4  
A1ISR C5  C5  C  0 1 N N N N N N 11.802 -28.341 -4.732 -3.743  0.601  -0.359 C5  A1ISR 5  
A1ISR C7  C6  C  0 1 N N S N N N 9.216  -31.394 -4.374 -0.229  1.075  -1.801 C7  A1ISR 6  
A1ISR C8  C7  C  0 1 N N N N N N 9.183  -32.673 -5.183 0.674   0.140  -0.993 C8  A1ISR 7  
A1ISR C9  C8  C  0 1 N N N N N N 7.898  -33.522 -4.810 1.924   -0.192 -1.810 C9  A1ISR 8  
A1ISR C10 C9  C  0 1 N N N N N N 6.497  -32.842 -2.711 3.955   -1.515 -1.560 C10 A1ISR 9  
A1ISR C11 C10 C  0 1 Y N N N N N 6.387  -32.790 -1.177 4.820   -2.410 -0.788 C11 A1ISR 10 
A1ISR C12 C11 C  0 1 Y N N N N N 7.054  -33.627 -0.230 6.024   -2.905 -1.205 C12 A1ISR 11 
A1ISR C15 C12 C  0 1 N N N N N N 7.573  -29.569 -3.802 0.824   3.099  -0.944 C15 A1ISR 12 
A1ISR C16 C13 C  0 1 N N N N N N 6.413  -28.622 -4.166 1.524   4.416  -1.154 C16 A1ISR 13 
A1ISR C17 C14 C  0 1 Y N N N N N 6.942  -27.332 -4.847 1.829   5.043  0.182  C17 A1ISR 14 
A1ISR C18 C15 C  0 1 Y N N N N N 6.558  -27.023 -6.113 0.908   5.885  0.777  C18 A1ISR 15 
A1ISR C19 C16 C  0 1 Y N N N N N 7.035  -25.853 -6.728 1.187   6.459  2.003  C19 A1ISR 16 
A1ISR C21 C17 C  0 1 Y N N N N N 8.304  -25.335 -4.773 3.306   5.345  2.042  C21 A1ISR 17 
A1ISR C22 C18 C  0 1 Y N N N N N 7.821  -26.497 -4.156 3.026   4.770  0.816  C22 A1ISR 18 
A1ISR N2  N1  N  0 1 N N N N N N 10.539 -29.148 -4.565 -2.493  0.379  -1.089 N2  A1ISR 19 
A1ISR C14 C19 C  0 1 Y N N N N N 5.860  -32.269 1.301  5.941   -3.891 0.860  C14 A1ISR 20 
A1ISR C2  C20 C  0 1 N N N N N N 12.182 -24.262 -1.666 -8.557  -1.320 0.908  C2  A1ISR 21 
A1ISR C20 C21 C  0 1 Y N N N N N 7.909  -25.023 -6.042 2.387   6.192  2.634  C20 A1ISR 22 
A1ISR C6  C22 C  0 1 N N N N N N 10.551 -30.635 -4.551 -1.515  1.304  -1.049 C6  A1ISR 23 
A1ISR N1  N2  N  0 1 N N N N N N 12.402 -24.373 -4.129 -10.768 -2.293 1.440  N1  A1ISR 24 
A1ISR N3  N3  N  0 1 N N N N N N 7.719  -33.450 -3.325 2.789   -1.087 -1.037 N3  A1ISR 25 
A1ISR N4  N4  N  0 1 N N N N N N 8.111  -30.532 -4.799 0.452   2.356  -2.005 N4  A1ISR 26 
A1ISR O1  O1  O  0 1 N N N N N N 14.191 -23.989 -2.955 -9.356  -3.402 0.137  O1  A1ISR 27 
A1ISR O2  O2  O  0 1 N N N N N N 11.562 -31.236 -4.665 -1.669  2.322  -0.407 O2  A1ISR 28 
A1ISR O3  O3  O  0 1 N N N N N N 5.621  -32.394 -3.392 4.290   -1.159 -2.675 O3  A1ISR 29 
A1ISR O4  O4  O  0 1 N N N N N N 8.054  -29.532 -2.727 0.594   2.707  0.181  O4  A1ISR 30 
A1ISR S1  S1  S  0 1 N N N N N N 11.839 -25.975 -1.287 -7.090  -1.774 -0.057 S1  A1ISR 31 
A1ISR S2  S2  S  0 1 Y N N N N N 5.468  -31.718 -0.288 4.479   -3.012 0.829  S2  A1ISR 32 
A1ISR CL1 CL1 CL 0 0 N N N N N N 5.246  -31.598 2.817  6.469   -4.875 2.189  CL1 A1ISR 33 
A1ISR H1  H1  H  0 1 N N N N N N 7.166  -33.868 1.984  7.581   -4.194 -0.457 H1  A1ISR 34 
A1ISR H2  H2  H  0 1 N N N N N N 10.920 -26.043 -3.528 -5.767  -0.250 1.256  H2  A1ISR 35 
A1ISR H3  H3  H  0 1 N N N N N N 10.302 -27.390 -2.514 -6.463  0.548  -0.175 H3  A1ISR 36 
A1ISR H4  H4  H  0 1 N N N N N N 12.427 -28.560 -2.679 -4.198  -1.498 -0.201 H4  A1ISR 37 
A1ISR H5  H5  H  0 1 N N N N N N 13.169 -27.171 -3.543 -4.892  -0.701 -1.633 H5  A1ISR 38 
A1ISR H6  H6  H  0 1 N N N N N N 12.601 -28.994 -5.113 -4.223  1.508  -0.727 H6  A1ISR 39 
A1ISR H7  H7  H  0 1 N N N N N N 11.619 -27.528 -5.450 -3.528  0.711  0.704  H7  A1ISR 40 
A1ISR H8  H8  H  0 1 N N N N N N 9.097  -31.644 -3.309 -0.449  0.622  -2.767 H8  A1ISR 41 
A1ISR H9  H9  H  0 1 N N N N N N 10.085 -33.264 -4.966 0.967   0.631  -0.065 H9  A1ISR 42 
A1ISR H10 H10 H  0 1 N N N N N N 9.156  -32.425 -6.254 0.134   -0.779 -0.765 H10 A1ISR 43 
A1ISR H11 H11 H  0 1 N N N N N N 7.014  -33.105 -5.314 1.632   -0.682 -2.739 H11 A1ISR 44 
A1ISR H12 H12 H  0 1 N N N N N N 8.037  -34.568 -5.120 2.464   0.727  -2.039 H12 A1ISR 45 
A1ISR H13 H13 H  0 1 N N N N N N 7.730  -34.418 -0.520 6.458   -2.676 -2.167 H13 A1ISR 46 
A1ISR H14 H14 H  0 1 N N N N N N 5.871  -28.348 -3.249 2.454   4.251  -1.698 H14 A1ISR 47 
A1ISR H15 H15 H  0 1 N N N N N N 5.730  -29.139 -4.856 0.881   5.082  -1.729 H15 A1ISR 48 
A1ISR H16 H16 H  0 1 N N N N N N 5.885  -27.677 -6.647 -0.030  6.094  0.283  H16 A1ISR 49 
A1ISR H17 H17 H  0 1 N N N N N N 6.722  -25.601 -7.731 0.468   7.118  2.467  H17 A1ISR 50 
A1ISR H18 H18 H  0 1 N N N N N N 8.988  -24.687 -4.245 4.241   5.132  2.538  H18 A1ISR 51 
A1ISR H19 H19 H  0 1 N N N N N N 8.128  -26.745 -3.151 3.744   4.109  0.354  H19 A1ISR 52 
A1ISR H20 H20 H  0 1 N N N N N N 9.667  -28.669 -4.461 -2.370  -0.435 -1.603 H20 A1ISR 53 
A1ISR H21 H21 H  0 1 N N N N N N 12.767 -23.812 -0.850 -8.973  -0.389 0.522  H21 A1ISR 54 
A1ISR H22 H22 H  0 1 N N N N N N 11.236 -23.713 -1.785 -8.278  -1.186 1.953  H22 A1ISR 55 
A1ISR H23 H23 H  0 1 N N N N N N 8.279  -24.125 -6.514 2.606   6.641  3.592  H23 A1ISR 56 
A1ISR H24 H24 H  0 1 N N N N N N 12.930 -24.336 -4.977 -11.432 -2.997 1.370  H24 A1ISR 57 
A1ISR H25 H25 H  0 1 N N N N N N 11.417 -24.545 -4.160 -10.954 -1.502 1.970  H25 A1ISR 58 
A1ISR H26 H26 H  0 1 N N N N N N 8.433  -33.817 -2.729 2.523   -1.371 -0.149 H26 A1ISR 59 
A1ISR H27 H27 H  0 1 N N N N N N 7.733  -30.589 -5.723 0.636   2.669  -2.905 H27 A1ISR 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 
A1ISR C19 C18 DOUB Y N 1  
A1ISR C19 C20 SING Y N 2  
A1ISR C18 C17 SING Y N 3  
A1ISR C20 C21 DOUB Y N 4  
A1ISR C8  C9  SING N N 5  
A1ISR C8  C7  SING N N 6  
A1ISR C17 C16 SING N N 7  
A1ISR C17 C22 DOUB Y N 8  
A1ISR C9  N3  SING N N 9  
A1ISR N4  C7  SING N N 10 
A1ISR N4  C15 SING N N 11 
A1ISR C21 C22 SING Y N 12 
A1ISR C5  N2  SING N N 13 
A1ISR C5  C4  SING N N 14 
A1ISR O2  C6  DOUB N N 15 
A1ISR N2  C6  SING N N 16 
A1ISR C6  C7  SING N N 17 
A1ISR C16 C15 SING N N 18 
A1ISR N1  C1  SING N N 19 
A1ISR C15 O4  DOUB N N 20 
A1ISR O3  C10 DOUB N N 21 
A1ISR C4  C3  SING N N 22 
A1ISR N3  C10 SING N N 23 
A1ISR C1  O1  DOUB N N 24 
A1ISR C1  C2  SING N N 25 
A1ISR C3  S1  SING N N 26 
A1ISR C10 C11 SING N N 27 
A1ISR C2  S1  SING N N 28 
A1ISR C11 S2  SING Y N 29 
A1ISR C11 C12 DOUB Y N 30 
A1ISR S2  C14 SING Y N 31 
A1ISR C12 C13 SING Y N 32 
A1ISR C13 C14 DOUB Y N 33 
A1ISR C14 CL1 SING N N 34 
A1ISR C13 H1  SING N N 35 
A1ISR C3  H2  SING N N 36 
A1ISR C3  H3  SING N N 37 
A1ISR C4  H4  SING N N 38 
A1ISR C4  H5  SING N N 39 
A1ISR C5  H6  SING N N 40 
A1ISR C5  H7  SING N N 41 
A1ISR C7  H8  SING N N 42 
A1ISR C8  H9  SING N N 43 
A1ISR C8  H10 SING N N 44 
A1ISR C9  H11 SING N N 45 
A1ISR C9  H12 SING N N 46 
A1ISR C12 H13 SING N N 47 
A1ISR C16 H14 SING N N 48 
A1ISR C16 H15 SING N N 49 
A1ISR C18 H16 SING N N 50 
A1ISR C19 H17 SING N N 51 
A1ISR C21 H18 SING N N 52 
A1ISR C22 H19 SING N N 53 
A1ISR N2  H20 SING N N 54 
A1ISR C2  H21 SING N N 55 
A1ISR C2  H22 SING N N 56 
A1ISR C20 H23 SING N N 57 
A1ISR N1  H24 SING N N 58 
A1ISR N1  H25 SING N N 59 
A1ISR N3  H26 SING N N 60 
A1ISR N4  H27 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 
A1ISR InChI            InChI                1.06  "InChI=1S/C22H27ClN4O4S2/c23-18-8-7-17(33-18)22(31)26-11-9-16(21(30)25-10-4-12-32-14-19(24)28)27-20(29)13-15-5-2-1-3-6-15/h1-3,5-8,16H,4,9-14H2,(H2,24,28)(H,25,30)(H,26,31)(H,27,29)/t16-/m0/s1" 
A1ISR InChIKey         InChI                1.06  LWUPTHGARXCPBD-INIZCTEOSA-N                                                                                                                                                                       
A1ISR SMILES_CANONICAL CACTVS               3.385 "NC(=O)CSCCCNC(=O)[C@H](CCNC(=O)c1sc(Cl)cc1)NC(=O)Cc2ccccc2"                                                                                                                                      
A1ISR SMILES           CACTVS               3.385 "NC(=O)CSCCCNC(=O)[CH](CCNC(=O)c1sc(Cl)cc1)NC(=O)Cc2ccccc2"                                                                                                                                       
A1ISR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CC(=O)N[C@@H](CCNC(=O)c2ccc(s2)Cl)C(=O)NCCCSCC(=O)N"                                                                                                                                   
A1ISR SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CC(=O)NC(CCNC(=O)c2ccc(s2)Cl)C(=O)NCCCSCC(=O)N"                                                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1ISR 
_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]-4-oxidanylidene-3-(2-phenylethanoylamino)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 
A1ISR "Create component" 2024-10-28 PDBE 
A1ISR "Initial release"  2025-11-05 RCSB 
# 
