data_JSU
# 
_chem_comp.id                                    JSU 
_chem_comp.name                                  "trichloro((3~{a}~{S},4~{S},6~{a}~{R})-4-[(5~{R})-5-oxidanyl-5-[2-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-ylidene)ethylamino]pentyl]-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-2-one)rhodium(3+)" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H32 Cl3 N3 O2 Rh S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -1 
_chem_comp.pdbx_initial_date                     2022-08-26 
_chem_comp.pdbx_modified_date                    2025-11-11 
_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                        599.827 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JSU 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   Y 
_chem_comp.pdbx_model_coordinates_db_code        8GOG 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
JSU CL1 CL1 CL -1 0 N N N N N N -37.808 -9.160  4.266  ? ? ? CL1 JSU 1  
JSU RH  RH1 RH 3  0 N N N N N N -36.022 -8.568  5.770  ? ? ? RH  JSU 2  
JSU C1  C1  C  0  1 N N N N N N -30.773 -15.651 14.036 ? ? ? C1  JSU 3  
JSU N1  N1  N  0  1 N N N N N N -31.557 -15.249 14.898 ? ? ? N1  JSU 4  
JSU O1  O1  O  0  1 N N N N N N -29.909 -16.492 14.248 ? ? ? O1  JSU 5  
JSU S1  S1  S  0  1 N N N N N N -30.660 -12.090 13.929 ? ? ? S1  JSU 6  
JSU C2  C2  C  0  1 N N R N N N -32.517 -14.055 14.277 ? ? ? C2  JSU 7  
JSU N2  N2  N  0  1 N N N N N N -30.896 -14.984 12.883 ? ? ? N2  JSU 8  
JSU O2  O2  O  0  1 N N N N N N -30.923 -10.089 7.344  ? ? ? O2  JSU 9  
JSU C3  C3  C  0  1 N N N N N N -32.126 -12.585 14.812 ? ? ? C3  JSU 10 
JSU N3  N3  N  0  1 N N N N N N -30.793 -8.036  8.459  ? ? ? N3  JSU 11 
JSU C4  C4  C  0  1 N N S N N N -32.084 -13.984 12.809 ? ? ? C4  JSU 12 
JSU C5  C5  C  0  1 N N S N N N -31.496 -12.669 12.429 ? ? ? C5  JSU 13 
JSU C6  C6  C  0  1 N N N N N N -30.480 -12.824 11.283 ? ? ? C6  JSU 14 
JSU C7  C7  C  0  1 N N N N N N -30.506 -11.524 10.533 ? ? ? C7  JSU 15 
JSU C8  C8  C  0  1 N N N N N N -29.446 -11.463 9.480  ? ? ? C8  JSU 16 
JSU C9  C9  C  0  1 N N N N N N -29.182 -9.914  9.090  ? ? ? C9  JSU 17 
JSU C10 C10 C  0  1 N N N N N N -30.369 -9.336  8.241  ? ? ? C10 JSU 18 
JSU C11 C11 C  0  1 N N N N N N -31.933 -7.631  7.521  ? ? ? C11 JSU 19 
JSU C12 C12 C  0  1 N N N N N N -33.229 -8.432  7.455  ? ? ? C12 JSU 20 
JSU C13 C13 C  -1 1 N N N N N N -34.120 -7.863  6.370  ? ? ? C13 JSU 21 
JSU C14 C14 C  0  1 N N N N N N -35.113 -6.882  6.575  ? ? ? C14 JSU 22 
JSU C15 C15 C  0  1 N N N N N N -35.693 -6.544  5.330  ? ? ? C15 JSU 23 
JSU C16 C16 C  0  1 N N N N N N -35.058 -7.320  4.346  ? ? ? C16 JSU 24 
JSU C17 C17 C  0  1 N N N N N N -34.122 -8.152  4.990  ? ? ? C17 JSU 25 
JSU C18 C18 C  0  1 N N N N N N -35.466 -6.274  7.900  ? ? ? C18 JSU 26 
JSU C19 C19 C  0  1 N N N N N N -36.767 -5.514  5.112  ? ? ? C19 JSU 27 
JSU C20 C20 C  0  1 N N N N N N -35.352 -7.321  2.874  ? ? ? C20 JSU 28 
JSU C21 C21 C  0  1 N N N N N N -33.251 -9.151  4.288  ? ? ? C21 JSU 29 
JSU H1  H1  H  0  1 N N N N N N -31.605 -15.594 15.835 ? ? ? H1  JSU 30 
JSU H2  H2  H  0  1 N N N N N N -33.586 -14.279 14.411 ? ? ? H2  JSU 31 
JSU H3  H3  H  0  1 N N N N N N -30.265 -15.120 12.119 ? ? ? H3  JSU 32 
JSU H4  H4  H  0  1 N N N N N N -31.925 -12.616 15.893 ? ? ? H4  JSU 33 
JSU H5  H5  H  0  1 N N N N N N -32.945 -11.879 14.612 ? ? ? H5  JSU 34 
JSU H6  H6  H  0  1 N N N N N N -30.399 -7.430  9.151  ? ? ? H6  JSU 35 
JSU H7  H7  H  0  1 N N N N N N -32.871 -14.323 12.120 ? ? ? H7  JSU 36 
JSU H8  H8  H  0  1 N N N N N N -32.272 -11.933 12.172 ? ? ? H8  JSU 37 
JSU H9  H9  H  0  1 N N N N N N -29.474 -13.013 11.686 ? ? ? H9  JSU 38 
JSU H10 H10 H  0  1 N N N N N N -30.772 -13.653 10.622 ? ? ? H10 JSU 39 
JSU H11 H11 H  0  1 N N N N N N -31.490 -11.410 10.054 ? ? ? H11 JSU 40 
JSU H12 H12 H  0  1 N N N N N N -30.347 -10.700 11.245 ? ? ? H12 JSU 41 
JSU H13 H13 H  0  1 N N N N N N -28.518 -11.910 9.865  ? ? ? H13 JSU 42 
JSU H14 H14 H  0  1 N N N N N N -29.778 -12.016 8.589  ? ? ? H14 JSU 43 
JSU H15 H15 H  0  1 N N N N N N -29.079 -9.324  10.012 ? ? ? H15 JSU 44 
JSU H16 H16 H  0  1 N N N N N N -28.254 -9.844  8.504  ? ? ? H16 JSU 45 
JSU H17 H17 H  0  1 N N N N N N -32.215 -6.605  7.800  ? ? ? H17 JSU 46 
JSU H18 H18 H  0  1 N N N N N N -31.514 -7.633  6.504  ? ? ? H18 JSU 47 
JSU H19 H19 H  0  1 N N N N N N -32.999 -9.483  7.227  ? ? ? H19 JSU 48 
JSU H20 H20 H  0  1 N N N N N N -33.747 -8.372  8.424  ? ? ? H20 JSU 49 
JSU H21 H21 H  0  1 N N N N N N -34.833 -5.393  8.080  ? ? ? H21 JSU 50 
JSU H22 H22 H  0  1 N N N N N N -36.523 -5.970  7.894  ? ? ? H22 JSU 51 
JSU H23 H23 H  0  1 N N N N N N -35.301 -7.013  8.698  ? ? ? H23 JSU 52 
JSU H24 H24 H  0  1 N N N N N N -36.303 -4.540  4.899  ? ? ? H24 JSU 53 
JSU H25 H25 H  0  1 N N N N N N -37.396 -5.815  4.261  ? ? ? H25 JSU 54 
JSU H26 H26 H  0  1 N N N N N N -37.388 -5.434  6.017  ? ? ? H26 JSU 55 
JSU H27 H27 H  0  1 N N N N N N -34.712 -6.581  2.371  ? ? ? H27 JSU 56 
JSU H28 H28 H  0  1 N N N N N N -35.151 -8.320  2.461  ? ? ? H28 JSU 57 
JSU H29 H29 H  0  1 N N N N N N -36.409 -7.063  2.711  ? ? ? H29 JSU 58 
JSU H30 H30 H  0  1 N N N N N N -32.311 -8.668  3.982  ? ? ? H30 JSU 59 
JSU H31 H31 H  0  1 N N N N N N -33.029 -9.986  4.969  ? ? ? H31 JSU 60 
JSU H32 H32 H  0  1 N N N N N N -33.774 -9.532  3.398  ? ? ? H32 JSU 61 
JSU CL2 CL2 CL -1 0 N Y N N N N ?       ?       ?      ? ? ? CL2 JSU 62 
JSU CL3 CL3 CL -1 0 N Y N N N N ?       ?       ?      ? ? ? CL3 JSU 63 
# 
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 
JSU RH  C13 SING N N 1  
JSU RH  C14 SING N N 2  
JSU RH  C15 SING N N 3  
JSU RH  C16 SING N N 4  
JSU RH  C17 SING N N 5  
JSU C1  N1  SING N N 6  
JSU C1  O1  DOUB N N 7  
JSU C1  N2  SING N N 8  
JSU N1  C2  SING N N 9  
JSU S1  C3  SING N N 10 
JSU S1  C5  SING N N 11 
JSU C2  C3  SING N N 12 
JSU C2  C4  SING N N 13 
JSU N2  C4  SING N N 14 
JSU O2  C10 DOUB N N 15 
JSU N3  C10 SING N N 16 
JSU N3  C11 SING N N 17 
JSU C4  C5  SING N N 18 
JSU C5  C6  SING N N 19 
JSU C6  C7  SING N N 20 
JSU C7  C8  SING N N 21 
JSU C8  C9  SING N N 22 
JSU C9  C10 SING N N 23 
JSU C11 C12 SING N N 24 
JSU C12 C13 SING N N 25 
JSU C13 C14 SING N N 26 
JSU C13 C17 SING N N 27 
JSU C14 C15 DOUB N N 28 
JSU C14 C18 SING N N 29 
JSU C15 C16 SING N N 30 
JSU C15 C19 SING N N 31 
JSU C16 C17 DOUB N N 32 
JSU C16 C20 SING N N 33 
JSU C17 C21 SING N N 34 
JSU RH  CL1 SING N N 35 
JSU N1  H1  SING N N 36 
JSU C2  H2  SING N N 37 
JSU N2  H3  SING N N 38 
JSU C3  H4  SING N N 39 
JSU C3  H5  SING N N 40 
JSU N3  H6  SING N N 41 
JSU C4  H7  SING N N 42 
JSU C5  H8  SING N N 43 
JSU C6  H9  SING N N 44 
JSU C6  H10 SING N N 45 
JSU C7  H11 SING N N 46 
JSU C7  H12 SING N N 47 
JSU C8  H13 SING N N 48 
JSU C8  H14 SING N N 49 
JSU C9  H15 SING N N 50 
JSU C9  H16 SING N N 51 
JSU C11 H17 SING N N 52 
JSU C11 H18 SING N N 53 
JSU C12 H19 SING N N 54 
JSU C12 H20 SING N N 55 
JSU C18 H21 SING N N 56 
JSU C18 H22 SING N N 57 
JSU C18 H23 SING N N 58 
JSU C19 H24 SING N N 59 
JSU C19 H25 SING N N 60 
JSU C19 H26 SING N N 61 
JSU C20 H27 SING N N 62 
JSU C20 H28 SING N N 63 
JSU C20 H29 SING N N 64 
JSU C21 H30 SING N N 65 
JSU C21 H31 SING N N 66 
JSU C21 H32 SING N N 67 
JSU RH  CL2 SING N N 68 
JSU RH  CL3 SING N N 69 
# 
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 
JSU InChI            InChI                1.06  "InChI=1S/C21H32N3O2S.3ClH.Rh/c1-12-13(2)15(4)16(14(12)3)9-10-22-19(25)8-6-5-7-18-20-17(11-27-18)23-21(26)24-20;;;;/h17-18,20H,5-11H2,1-4H3,(H,22,25)(H2,23,24,26);3*1H;/q-1;;;;+3/p-3/t17-,18-,20-;;;;/m0..../s1" 
JSU InChIKey         InChI                1.06  VZIPCMCWYKDVTP-PCIMLXTCSA-K                                                                                                                                                                                        
JSU SMILES_CANONICAL CACTVS               3.385 "[Cl-].[Cl-].[Cl-].[Rh+3].CC1=C(C)C(=C(C)[C-]1CCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)C"                                                                                                                        
JSU SMILES           CACTVS               3.385 "[Cl-].[Cl-].[Cl-].[Rh+3].CC1=C(C)C(=C(C)[C-]1CCNC(=O)CCCC[CH]2SC[CH]3NC(=O)N[CH]23)C"                                                                                                                             
JSU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC12=C3([Rh+3]145([C-]2(C4(=C53C)C)CCNC(=O)CCCC[C@H]6[C@@H]7[C@H](CS6)NC(=O)N7)([Cl-])([Cl-])[Cl-])C"                                                                                                             
JSU SMILES           "OpenEye OEToolkits" 2.0.7 "CC12=C3([Rh+3]145([C-]2(C4(=C53C)C)CCNC(=O)CCCCC6C7C(CS6)NC(=O)N7)([Cl-])([Cl-])[Cl-])C"                                                                                                                          
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JSU "Create component"         2022-08-26 PDBJ 
JSU "Modify aromatic_flag"     2022-09-06 PDBJ 
JSU "Modify charge"            2022-10-07 PDBJ 
JSU "Modify formal charge"     2022-10-07 PDBJ 
JSU "Modify linking type"      2022-10-11 PDBJ 
JSU "Modify formula"           2023-02-17 PDBJ 
JSU "Modify formula"           2023-03-01 PDBJ 
JSU "Initial release"          2024-02-28 RCSB 
JSU "Modify leaving atom flag" 2025-11-11 RCSB 
# 
