data_6KM
# 
_chem_comp.id                                    6KM 
_chem_comp.name                                  S-propanoyl-L-cysteine 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C6 H11 N O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-04-22 
_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                        177.221 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6KM 
_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        5JFN 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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_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 
6KM N   N   N 0 1 N N N Y Y N 9.125  1.166  7.490  1.895  1.741  -0.428 N   6KM 1  
6KM CA  CA  C 0 1 N N R Y N N 9.618  0.133  8.383  1.797  0.501  0.352  CA  6KM 2  
6KM CA1 CA1 C 0 1 N N N N N N 12.337 1.363  9.325  -2.217 -0.123 -0.007 CA1 6KM 3  
6KM CA2 CA2 C 0 1 N N N N N N 13.268 0.535  10.201 -3.633 0.365  0.161  CA2 6KM 4  
6KM CA3 CA3 C 0 1 N N N N N N 14.322 1.411  10.877 -4.606 -0.717 -0.314 CA3 6KM 5  
6KM C   C   C 0 1 N N N Y N Y 8.742  -1.115 8.325  2.951  -0.404 0.005  C   6KM 6  
6KM O   O   O 0 1 N N N Y N Y 9.222  -2.190 8.488  3.555  -0.243 -1.030 O   6KM 7  
6KM OA1 OA1 O 0 1 N N N N N N 12.632 1.618  8.205  -2.007 -1.228 -0.462 OA1 6KM 8  
6KM CB  CB  C 0 1 N N N N N N 9.526  0.678  9.807  0.480  -0.205 0.026  CB  6KM 9  
6KM SG  SG  S 0 1 N N N N N N 10.777 1.969  10.023 -0.906 0.881  0.443  SG  6KM 10 
6KM H   H1  H 0 1 N N N Y Y N 9.718  1.969  7.549  1.868  1.548  -1.418 H1  6KM 11 
6KM H2  H2  H 0 1 N Y N Y Y N 9.123  0.822  6.551  1.169  2.391  -0.167 H2  6KM 12 
6KM HA  H4  H 0 1 N N N Y N N 10.660 -0.128 8.148  1.829  0.738  1.416  H4  6KM 13 
6KM H5  H5  H 0 1 N N N N N N 12.674 0.028  10.975 -3.819 0.585  1.212  H5  6KM 14 
6KM H6  H6  H 0 1 N N N N N N 13.774 -0.216 9.576  -3.778 1.269  -0.431 H6  6KM 15 
6KM H7  H7  H 0 1 N N N N N N 14.976 0.784  11.500 -4.419 -0.937 -1.365 H7  6KM 16 
6KM H8  H8  H 0 1 N N N N N N 14.924 1.918  10.109 -4.460 -1.621 0.278  H8  6KM 17 
6KM H9  H9  H 0 1 N N N N N N 13.824 2.162  11.508 -5.629 -0.364 -0.192 H9  6KM 18 
6KM H11 H11 H 0 1 N N N N N N 8.525  1.102  9.976  0.448  -0.442 -1.038 H11 6KM 19 
6KM H12 H12 H 0 1 N N N N N N 9.706  -0.135 10.526 0.407  -1.126 0.605  H12 6KM 20 
6KM OXT O1  O 0 1 N Y N Y N Y 7.451  -0.919 8.080  3.309  -1.388 0.845  O1  6KM 21 
6KM HXT H3  H 0 1 N Y N Y N Y 7.001  -1.756 8.060  4.056  -1.942 0.578  H3  6KM 22 
# 
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 
6KM N   CA  SING N N 1  
6KM OA1 CA1 DOUB N N 2  
6KM C   CA  SING N N 3  
6KM C   O   DOUB N N 4  
6KM CA  CB  SING N N 5  
6KM CA1 SG  SING N N 6  
6KM CA1 CA2 SING N N 7  
6KM CB  SG  SING N N 8  
6KM CA2 CA3 SING N N 9  
6KM N   H   SING N N 10 
6KM N   H2  SING N N 11 
6KM CA  HA  SING N N 12 
6KM CA2 H5  SING N N 13 
6KM CA2 H6  SING N N 14 
6KM CA3 H7  SING N N 15 
6KM CA3 H8  SING N N 16 
6KM CA3 H9  SING N N 17 
6KM CB  H11 SING N N 18 
6KM CB  H12 SING N N 19 
6KM C   OXT SING N N 20 
6KM OXT HXT SING N N 21 
# 
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 
6KM SMILES           ACDLabs              12.01 "NC(CSC(CC)=O)C(=O)O"                                                            
6KM InChI            InChI                1.03  "InChI=1S/C6H11NO3S/c1-2-5(8)11-3-4(7)6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/t4-/m0/s1" 
6KM InChIKey         InChI                1.03  PFQQQKYLKYCDDY-BYPYZUCNSA-N                                                      
6KM SMILES_CANONICAL CACTVS               3.385 "CCC(=O)SC[C@H](N)C(O)=O"                                                        
6KM SMILES           CACTVS               3.385 "CCC(=O)SC[CH](N)C(O)=O"                                                         
6KM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CCC(=O)SC[C@@H](C(=O)O)N"                                                       
6KM SMILES           "OpenEye OEToolkits" 2.0.4 "CCC(=O)SCC(C(=O)O)N"                                                            
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
6KM "SYSTEMATIC NAME" ACDLabs              12.01 S-propanoyl-L-cysteine                                
6KM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(2~{R})-2-azanyl-3-propanoylsulfanyl-propanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
6KM "Create component" 2016-04-22 RCSB 
6KM "Initial release"  2017-03-01 RCSB 
6KM "Modify backbone"  2023-11-03 PDBE 
6KM "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            6KM 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               Propionylation 
_pdbx_chem_comp_pcm.category                           "Named protein modification" 
_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      ? 
# 
