data_JJJ
# 
_chem_comp.id                                    JJJ 
_chem_comp.name                                  "S-(pyridin-3-ylcarbonyl)-L-cysteine" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C9 H10 N2 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               CYS 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-08-06 
_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                        226.252 
_chem_comp.one_letter_code                       C 
_chem_comp.three_letter_code                     JJJ 
_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        3O93 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              N 
# 
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 
JJJ C   C   C 0 1 N N N N N N -51.826 24.265 -10.784 4.188  0.202  -0.101 C   JJJ 1  
JJJ N   N   N 0 1 N N N N N N -54.242 24.418 -11.040 2.909  -1.702 0.700  N   JJJ 2  
JJJ O   O   O 0 1 N N N N N N -50.995 23.562 -10.233 4.812  0.136  0.931  O   JJJ 3  
JJJ N1  N1  N 0 1 Y N N N N N -57.733 20.960 -15.709 -4.155 -1.320 -0.313 N1  JJJ 4  
JJJ C2  C2  C 0 1 Y N N N N N -56.605 21.545 -15.272 -2.872 -1.028 -0.268 C2  JJJ 5  
JJJ C3  C3  C 0 1 Y N N N N N -56.651 22.775 -14.605 -2.448 0.266  0.034  C3  JJJ 6  
JJJ C4  C4  C 0 1 Y N N N N N -57.878 23.399 -14.390 -3.411 1.251  0.287  C4  JJJ 7  
JJJ C5  C5  C 0 1 Y N N N N N -59.032 22.775 -14.853 -4.747 0.893  0.226  C5  JJJ 8  
JJJ C6  C6  C 0 1 Y N N N N N -58.924 21.550 -15.514 -5.084 -0.413 -0.080 C6  JJJ 9  
JJJ C7  C7  C 0 1 N N N N N N -55.387 23.407 -14.104 -1.008 0.593  0.086  C7  JJJ 10 
JJJ O7  O7  O 0 1 N N N N N N -55.243 24.620 -14.139 -0.650 1.725  0.350  O7  JJJ 11 
JJJ CA  CA  C 0 1 N N R N N N -53.067 23.615 -11.347 2.922  -0.599 -0.270 CA  JJJ 12 
JJJ CB  CB  C 0 1 N N N N N N -52.899 23.439 -12.849 1.711  0.305  -0.032 CB  JJJ 13 
JJJ SG  SG  S 0 1 N N N N N N -54.198 22.422 -13.468 0.191  -0.658 -0.234 SG  JJJ 14 
JJJ OXT O3  O 0 1 N Y N N N N -51.629 25.677 -10.894 4.618  0.994  -1.097 O3  JJJ 15 
JJJ HN  HN  H 0 1 N N N N N N -55.056 23.977 -11.418 2.947  -1.352 1.646  HN  JJJ 16 
JJJ HNA HNA H 0 1 N N N N N N -54.339 24.502 -10.048 2.102  -2.292 0.565  HNA JJJ 17 
JJJ H2  H2  H 0 1 N Y N N N N -55.653 21.062 -15.437 -2.141 -1.799 -0.465 H2  JJJ 18 
JJJ H4  H4  H 0 1 N N N N N N -57.932 24.347 -13.875 -3.119 2.263  0.524  H4  JJJ 19 
JJJ H5  H5  H 0 1 N N N N N N -59.999 23.232 -14.703 -5.517 1.626  0.415  H5  JJJ 20 
JJJ H6  H6  H 0 1 N N N N N N -59.818 21.066 -15.877 -6.126 -0.695 -0.128 H6  JJJ 21 
JJJ HA  HA  H 0 1 N N N N N N -53.210 22.626 -10.887 2.881  -1.004 -1.281 HA  JJJ 22 
JJJ HB  HB  H 0 1 N N N N N N -52.937 24.422 -13.340 1.753  0.710  0.979  HB  JJJ 23 
JJJ HBA HBA H 0 1 N N N N N N -51.929 22.963 -13.057 1.721  1.123  -0.752 HBA JJJ 24 
JJJ HXT H10 H 0 1 N Y N N N N -50.803 25.914 -10.489 5.433  1.491  -0.941 H10 JJJ 25 
# 
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 
JJJ C   O   DOUB N N 1  
JJJ C   OXT SING N N 2  
JJJ N   HN  SING N N 3  
JJJ N   HNA SING N N 4  
JJJ N1  C6  DOUB Y N 5  
JJJ N1  C2  SING Y N 6  
JJJ C2  C3  DOUB Y N 7  
JJJ C2  H2  SING N N 8  
JJJ C3  C4  SING Y N 9  
JJJ C3  C7  SING N N 10 
JJJ C4  H4  SING N N 11 
JJJ C5  C4  DOUB Y N 12 
JJJ C5  H5  SING N N 13 
JJJ C6  C5  SING Y N 14 
JJJ C6  H6  SING N N 15 
JJJ C7  SG  SING N N 16 
JJJ O7  C7  DOUB N N 17 
JJJ CA  C   SING N N 18 
JJJ CA  N   SING N N 19 
JJJ CA  HA  SING N N 20 
JJJ CB  CA  SING N N 21 
JJJ CB  HB  SING N N 22 
JJJ CB  HBA SING N N 23 
JJJ SG  CB  SING N N 24 
JJJ OXT HXT SING N N 25 
# 
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 
JJJ SMILES           ACDLabs              12.01 "O=C(O)C(N)CSC(=O)c1cccnc1"                                                                     
JJJ SMILES_CANONICAL CACTVS               3.370 "N[C@@H](CSC(=O)c1cccnc1)C(O)=O"                                                                
JJJ SMILES           CACTVS               3.370 "N[CH](CSC(=O)c1cccnc1)C(O)=O"                                                                  
JJJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(cnc1)C(=O)SC[C@@H](C(=O)O)N"                                                              
JJJ SMILES           "OpenEye OEToolkits" 1.7.0 "c1cc(cnc1)C(=O)SCC(C(=O)O)N"                                                                   
JJJ InChI            InChI                1.03  "InChI=1S/C9H10N2O3S/c10-7(8(12)13)5-15-9(14)6-2-1-3-11-4-6/h1-4,7H,5,10H2,(H,12,13)/t7-/m0/s1" 
JJJ InChIKey         InChI                1.03  TUTDPGCNTQUCOY-ZETCQYMHSA-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 
JJJ "SYSTEMATIC NAME" ACDLabs              12.01 "S-(pyridin-3-ylcarbonyl)-L-cysteine"                         
JJJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2R)-2-azanyl-3-pyridin-3-ylcarbonylsulfanyl-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 
JJJ "Create component"  2010-08-06 RCSB 
JJJ "Modify descriptor" 2011-06-04 RCSB 
JJJ "Modify PCM"        2024-09-27 PDBE 
# 
