data_85L
# 
_chem_comp.id                                    85L 
_chem_comp.name                                  "[[(2~{R})-2-azanyl-3-oxidanylidene-propyl]-(chloranylaurio)sulfanuidyl]-chloranyl-gold" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C3 H6 Au2 Cl2 N O2 S" 
_chem_comp.mon_nstd_parent_comp_id               CYS 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -1 
_chem_comp.pdbx_initial_date                     2021-10-01 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        584.989 
_chem_comp.one_letter_code                       C 
_chem_comp.three_letter_code                     85L 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        7PV5 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
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 
85L N   N   N  0  1 N N N Y Y N 26.232 4.173 30.540 -2.633 2.924  1.036  N   85L 1  
85L CA  CA  C  0  1 N N R N Y N 27.213 5.269 30.609 -3.066 2.162  -0.143 CA  85L 2  
85L CB  CB  C  0  1 N N N N N N 27.636 5.620 32.061 -2.474 0.752  -0.086 CB  85L 3  
85L SG  SG  S  -1 1 N N N N N N 26.532 6.424 33.023 -0.668 0.857  -0.067 SG  85L 4  
85L AU1 AU1 AU 0  0 N N N N N N 25.029 4.847 33.611 1.728  0.996  -0.041 AU1 85L 5  
85L CL1 CL1 CL 0  0 N N N N N N 23.479 3.320 34.314 4.084  1.133  -0.016 CL1 85L 6  
85L AU2 AU2 AU 0  0 N N N N N N 27.495 6.461 35.081 -0.530 -1.537 0.020  AU2 85L 7  
85L CL2 CL2 CL 0  0 N N N N N N 28.564 6.392 37.073 -0.394 -3.892 0.105  CL2 85L 8  
85L C   C   C  0  1 N N N N Y Y 28.507 4.831 29.916 -4.571 2.075  -0.159 C   85L 9  
85L O   O   O  0  1 N N N N Y Y 28.739 3.652 29.648 -5.197 2.257  0.857  O   85L 10 
85L H   H1  H  0  1 N N N Y Y N 25.385 4.454 30.991 -2.957 3.878  0.989  H   85L 11 
85L H2  H2  H  0  1 N Y N Y Y N 26.043 3.955 29.583 -2.940 2.478  1.887  H2  85L 12 
85L HA  H4  H  0  1 N N N N Y N 26.818 6.170 30.117 -2.722 2.664  -1.047 HA  85L 13 
85L H5  H5  H  0  1 N N N N N N 27.885 4.676 32.567 -2.819 0.250  0.818  H5  85L 14 
85L H6  H6  H  0  1 N N N N N N 28.535 6.250 31.997 -2.796 0.187  -0.961 H6  85L 15 
85L OXT OXT O  0  1 N Y N N Y Y ?      ?     ?      -5.215 1.794  -1.303 O1  85L 16 
85L HXT HXT H  0  1 N Y N N Y Y ?      ?     ?      -6.180 1.749  -1.264 H1  85L 17 
# 
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 
85L O   C   DOUB N N 1  
85L C   CA  SING N N 2  
85L N   CA  SING N N 3  
85L CA  CB  SING N N 4  
85L CB  SG  SING N N 5  
85L SG  AU1 SING N N 6  
85L SG  AU2 SING N N 7  
85L AU1 CL1 SING N N 8  
85L AU2 CL2 SING N N 9  
85L N   H   SING N N 10 
85L N   H2  SING N N 11 
85L CA  HA  SING N N 12 
85L CB  H5  SING N N 13 
85L CB  H6  SING N N 14 
85L C   OXT SING N N 15 
85L OXT HXT SING N N 16 
# 
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 
85L InChI            InChI                1.06  "InChI=1S/C3H7NO2S.2Au.2ClH/c4-2(1-7)3(5)6;;;;/h2,7H,1,4H2,(H,5,6);;;2*1H/q;2*+1;;/p-3/t2-;;;;/m0..../s1" 
85L InChIKey         InChI                1.06  FTGBJDXQQWTBOM-AIDJSRAFSA-K                                                                               
85L SMILES_CANONICAL CACTVS               3.385 "N[C@@H](C[S-]([Au]Cl)[Au]Cl)C(O)=O"                                                                      
85L SMILES           CACTVS               3.385 "N[CH](C[S-]([Au]Cl)[Au]Cl)C(O)=O"                                                                        
85L SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C([C@@H](C(=O)O)N)[S-]([Au]Cl)[Au]Cl"                                                                    
85L SMILES           "OpenEye OEToolkits" 2.0.7 "C(C(C(=O)O)N)[S-]([Au]Cl)[Au]Cl"                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           85L 
_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        "[[(2~{R})-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]-(chloranylaurio)sulfanuidyl]-chloranyl-gold" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
85L "Create component"   2021-10-01 PDBE 
85L "Modify descriptor"  2022-08-22 RCSB 
85L "Initial release"    2023-04-19 RCSB 
85L "Modify backbone"    2023-11-03 PDBE 
85L "Other modification" 2024-06-28 PDBE 
85L "Modify PCM"         2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            85L 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Non-standard residue" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               ? 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   ? 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
_pdbx_chem_comp_pcm.first_instance_model_db_code       7PV5 
# 
