data_A1I7Y
# 
_chem_comp.id                                    A1I7Y 
_chem_comp.name                                  "5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-(3-sulfanylphenyl)pentanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H21 N3 O2 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-25 
_chem_comp.pdbx_modified_date                    2025-11-07 
_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                        351.487 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I7Y 
_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        9QNE 
_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 
A1I7Y C10 C1  C 0 1 N N N N N N 2.614  10.700 11.878 1.435  1.069  0.709  C10 A1I7Y 1  
A1I7Y C13 C2  C 0 1 N N N N N N 3.966  9.157  14.283 -2.358 0.868  0.225  C13 A1I7Y 2  
A1I7Y C15 C3  C 0 1 Y N N N N N 4.263  6.565  14.513 -4.703 1.057  -0.133 C15 A1I7Y 3  
A1I7Y C17 C4  C 0 1 Y N N N N N 4.797  4.386  15.613 -6.860 1.219  -1.175 C17 A1I7Y 4  
A1I7Y C21 C5  C 0 1 Y N N N N N 2.934  6.078  14.366 -4.996 -0.235 0.278  C21 A1I7Y 5  
A1I7Y C02 C6  C 0 1 N N N N N N -0.591 13.451 8.348  5.517  -1.850 -0.656 C02 A1I7Y 6  
A1I7Y C04 C7  C 0 1 N N S N N N -0.445 11.434 9.532  4.982  -0.440 1.069  C04 A1I7Y 7  
A1I7Y C05 C8  C 0 1 N N R N N N -0.529 11.107 7.972  6.306  0.004  0.434  C05 A1I7Y 8  
A1I7Y C06 C9  C 0 1 N N N N N N 0.715  10.329 7.554  6.223  1.422  -0.165 C06 A1I7Y 9  
A1I7Y C08 C10 C 0 1 N N S N N N 0.904  10.821 9.988  3.884  0.634  0.948  C08 A1I7Y 10 
A1I7Y C09 C11 C 0 1 N N N N N N 1.665  11.577 11.064 2.519  -0.011 0.700  C09 A1I7Y 11 
A1I7Y C11 C12 C 0 1 N N N N N N 3.281  11.422 13.074 0.070  0.424  0.460  C11 A1I7Y 12 
A1I7Y C12 C13 C 0 1 N N N N N N 4.384  10.599 13.797 -1.014 1.503  0.470  C12 A1I7Y 13 
A1I7Y C16 C14 C 0 1 Y N N N N N 5.187  5.668  15.151 -5.638 1.783  -0.860 C16 A1I7Y 14 
A1I7Y C18 C15 C 0 1 Y N N N N N 3.477  3.944  15.441 -7.155 -0.068 -0.768 C18 A1I7Y 15 
A1I7Y C19 C16 C 0 1 Y N N N N N 2.559  4.791  14.821 -6.224 -0.799 -0.040 C19 A1I7Y 16 
A1I7Y N03 N1  N 0 1 N N N N N N -0.475 12.902 9.640  4.591  -1.623 0.286  N03 A1I7Y 17 
A1I7Y N14 N2  N 0 1 N N N N N N 4.652  7.921  14.041 -3.468 1.632  0.190  N14 A1I7Y 18 
A1I7Y N23 N3  N 0 1 N N N N N N -0.640 12.435 7.393  6.529  -0.972 -0.644 N23 A1I7Y 19 
A1I7Y O01 O1  O 0 1 N N N N N N -0.651 14.643 8.098  5.448  -2.772 -1.445 O01 A1I7Y 20 
A1I7Y O22 O2  O 0 1 N N N N N N 2.922  9.140  14.936 -2.441 -0.331 0.059  O22 A1I7Y 21 
A1I7Y S07 S1  S 0 1 N N N N N N 2.013  10.907 8.581  4.426  1.612  -0.508 S07 A1I7Y 22 
A1I7Y S20 S2  S 0 1 N N N N N N 0.810  4.219  14.612 -6.602 -2.440 0.479  S20 A1I7Y 23 
A1I7Y H1  H1  H 0 1 N N N N N N 2.043  9.844  12.267 1.429  1.569  1.677  H1  A1I7Y 24 
A1I7Y H2  H2  H 0 1 N N N N N N 3.408  10.338 11.208 1.641  1.797  -0.075 H2  A1I7Y 25 
A1I7Y H3  H3  H 0 1 N N N N N N 5.519  3.747  16.099 -7.585 1.785  -1.740 H3  A1I7Y 26 
A1I7Y H4  H4  H 0 1 N N N N N N 2.192  6.706  13.895 -4.270 -0.801 0.843  H4  A1I7Y 27 
A1I7Y H5  H5  H 0 1 N N N N N N -1.286 10.965 10.064 5.131  -0.712 2.114  H5  A1I7Y 28 
A1I7Y H6  H6  H 0 1 N N N N N N -1.432 10.511 7.775  7.112  -0.050 1.165  H6  A1I7Y 29 
A1I7Y H7  H7  H 0 1 N N N N N N 0.560  9.250  7.704  6.560  2.166  0.557  H7  A1I7Y 30 
A1I7Y H8  H8  H 0 1 N N N N N N 0.949  10.522 6.497  6.801  1.486  -1.087 H8  A1I7Y 31 
A1I7Y H9  H9  H 0 1 N N N N N N 0.781  9.761  10.257 3.856  1.261  1.840  H9  A1I7Y 32 
A1I7Y H10 H10 H 0 1 N N N N N N 2.254  12.370 10.580 2.313  -0.739 1.484  H10 A1I7Y 33 
A1I7Y H11 H11 H 0 1 N N N N N N 0.936  12.030 11.752 2.524  -0.511 -0.269 H11 A1I7Y 34 
A1I7Y H12 H12 H 0 1 N N N N N N 3.736  12.352 12.702 0.076  -0.077 -0.508 H12 A1I7Y 35 
A1I7Y H13 H13 H 0 1 N N N N N N 2.498  11.664 13.808 -0.136 -0.305 1.245  H13 A1I7Y 36 
A1I7Y H14 H14 H 0 1 N N N N N N 5.230  10.488 13.103 -0.808 2.232  -0.314 H14 A1I7Y 37 
A1I7Y H15 H15 H 0 1 N N N N N N 4.706  11.171 14.680 -1.020 2.004  1.438  H15 A1I7Y 38 
A1I7Y H16 H16 H 0 1 N N N N N N 6.212  5.981  15.283 -5.410 2.789  -1.180 H16 A1I7Y 39 
A1I7Y H17 H17 H 0 1 N N N N N N 3.177  2.965  15.783 -8.111 -0.505 -1.015 H17 A1I7Y 40 
A1I7Y H18 H18 H 0 1 N N N N N N -0.422 13.424 10.491 3.790  -2.152 0.428  H18 A1I7Y 41 
A1I7Y H19 H19 H 0 1 N N N N N N 5.486  7.977  13.493 -3.411 2.579  0.389  H19 A1I7Y 42 
A1I7Y H20 H20 H 0 1 N N N N N N -0.741 12.603 6.412  7.287  -0.979 -1.249 H20 A1I7Y 43 
A1I7Y H21 H21 H 0 1 N N N N N N 0.851  3.029  15.133 -7.170 -2.254 1.683  H21 A1I7Y 44 
# 
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 
A1I7Y N23 C05 SING N N 1  
A1I7Y N23 C02 SING N N 2  
A1I7Y C06 C05 SING N N 3  
A1I7Y C06 S07 SING N N 4  
A1I7Y C05 C04 SING N N 5  
A1I7Y O01 C02 DOUB N N 6  
A1I7Y C02 N03 SING N N 7  
A1I7Y S07 C08 SING N N 8  
A1I7Y C04 N03 SING N N 9  
A1I7Y C04 C08 SING N N 10 
A1I7Y C08 C09 SING N N 11 
A1I7Y C09 C10 SING N N 12 
A1I7Y C10 C11 SING N N 13 
A1I7Y C11 C12 SING N N 14 
A1I7Y C12 C13 SING N N 15 
A1I7Y N14 C13 SING N N 16 
A1I7Y N14 C15 SING N N 17 
A1I7Y C13 O22 DOUB N N 18 
A1I7Y C21 C15 DOUB Y N 19 
A1I7Y C21 C19 SING Y N 20 
A1I7Y C15 C16 SING Y N 21 
A1I7Y S20 C19 SING N N 22 
A1I7Y C19 C18 DOUB Y N 23 
A1I7Y C16 C17 DOUB Y N 24 
A1I7Y C18 C17 SING Y N 25 
A1I7Y C10 H1  SING N N 26 
A1I7Y C10 H2  SING N N 27 
A1I7Y C17 H3  SING N N 28 
A1I7Y C21 H4  SING N N 29 
A1I7Y C04 H5  SING N N 30 
A1I7Y C05 H6  SING N N 31 
A1I7Y C06 H7  SING N N 32 
A1I7Y C06 H8  SING N N 33 
A1I7Y C08 H9  SING N N 34 
A1I7Y C09 H10 SING N N 35 
A1I7Y C09 H11 SING N N 36 
A1I7Y C11 H12 SING N N 37 
A1I7Y C11 H13 SING N N 38 
A1I7Y C12 H14 SING N N 39 
A1I7Y C12 H15 SING N N 40 
A1I7Y C16 H16 SING N N 41 
A1I7Y C18 H17 SING N N 42 
A1I7Y N03 H18 SING N N 43 
A1I7Y N14 H19 SING N N 44 
A1I7Y N23 H20 SING N N 45 
A1I7Y S20 H21 SING N N 46 
# 
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 
A1I7Y InChI            InChI                1.06  "InChI=1S/C16H21N3O2S2/c20-14(17-10-4-3-5-11(22)8-10)7-2-1-6-13-15-12(9-23-13)18-16(21)19-15/h3-5,8,12-13,15,22H,1-2,6-7,9H2,(H,17,20)(H2,18,19,21)/t12-,13-,15-/m0/s1" 
A1I7Y InChIKey         InChI                1.06  HLZRUWZNECQSHZ-YDHLFZDLSA-N                                                                                                                                             
A1I7Y SMILES_CANONICAL CACTVS               3.385 "Sc1cccc(NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)c1"                                                                                                                   
A1I7Y SMILES           CACTVS               3.385 "Sc1cccc(NC(=O)CCCC[CH]2SC[CH]3NC(=O)N[CH]23)c1"                                                                                                                        
A1I7Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)S)NC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3"                                                                                                                
A1I7Y SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)S)NC(=O)CCCCC2C3C(CS2)NC(=O)N3"                                                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1I7Y 
_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        "5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-(3-sulfanylphenyl)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 
A1I7Y "Create component" 2025-03-25 PDBE 
A1I7Y "Initial release"  2025-11-12 RCSB 
# 
