data_QO8
# 
_chem_comp.id                                    QO8 
_chem_comp.name                                  "3,4-dimethylcatechol cysteine" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C11 H17 N O4 S" 
_chem_comp.mon_nstd_parent_comp_id               CYS 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2020-07-08 
_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                        259.322 
_chem_comp.one_letter_code                       C 
_chem_comp.three_letter_code                     QO8 
_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        6ZO0 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
QO8 C1  C1  C 0 1 Y N N N N N 24.249 65.539 82.350 0.965  -0.951 -0.109 C1  QO8 1  
QO8 C   C2  C 0 1 N N N N N N 28.583 64.194 81.737 -4.254 -0.756 -0.377 C   QO8 2  
QO8 C2  C3  C 0 1 Y N N N N N 24.881 66.487 81.505 0.899  0.436  -0.105 C2  QO8 3  
QO8 C3  C4  C 0 1 Y N N N N N 24.350 66.684 80.202 2.070  1.186  -0.041 C3  QO8 4  
QO8 O   O1  O 0 1 N N N N N N 28.078 63.185 81.216 -4.192 -1.494 0.845  O   QO8 5  
QO8 O3  O2  O 0 1 N N N N N N 24.855 67.575 79.278 2.011  2.546  -0.036 O3  QO8 6  
QO8 O4  O3  O 0 1 N N N N N N 22.853 66.271 78.492 4.447  1.269  0.082  O4  QO8 7  
QO8 C4  C5  C 0 1 Y N N N N N 23.247 65.956 79.769 3.299  0.542  0.019  C4  QO8 8  
QO8 C5  C6  C 0 1 Y N N N N N 22.621 64.996 80.606 3.355  -0.845 0.014  C5  QO8 9  
QO8 C6  C7  C 0 1 Y N N N N N 23.139 64.790 81.919 2.190  -1.586 -0.043 C6  QO8 10 
QO8 C7  C8  C 0 1 N N N N N N 22.587 63.799 82.920 2.257  -3.092 -0.047 C7  QO8 11 
QO8 N   N1  N 0 1 N N N N N N 27.443 65.023 83.767 -3.537 1.225  0.871  N   QO8 12 
QO8 CA  C9  C 0 1 N N R N N N 27.573 65.155 82.287 -3.265 0.410  -0.320 CA  QO8 13 
QO8 CB  C10 C 0 1 N N N N N N 27.797 66.586 81.790 -1.837 -0.136 -0.249 CB  QO8 14 
QO8 SG  S1  S 0 1 N N N N N N 26.251 67.373 82.067 -0.664 1.246  -0.181 SG  QO8 15 
QO8 C51 C11 C 0 1 N N N N N N 21.424 64.226 80.058 4.689  -1.543 0.079  C51 QO8 16 
QO8 H1  H1  H 0 1 N N N N N N 24.630 65.388 83.349 0.057  -1.534 -0.158 H1  QO8 17 
QO8 H2  H2  H 0 1 N N N N N N 28.900 64.759 80.848 -3.997 -1.410 -1.210 H2  QO8 18 
QO8 H4  H4  H 0 1 N N N N N N 28.767 62.619 80.889 -4.409 -0.973 1.630  H4  QO8 19 
QO8 H5  H5  H 0 1 N N N N N N 25.602 68.029 79.650 1.949  2.934  0.847  H5  QO8 20 
QO8 H6  H6  H 0 1 N N N N N N 22.099 65.744 78.254 4.733  1.475  0.982  H6  QO8 21 
QO8 H7  H7  H 0 1 N N N N N N 23.091 62.830 82.793 2.226  -3.459 0.978  H7  QO8 22 
QO8 H8  H8  H 0 1 N N N N N N 22.761 64.172 83.940 1.409  -3.491 -0.603 H8  QO8 23 
QO8 H9  H9  H 0 1 N N N N N N 21.507 63.674 82.755 3.185  -3.413 -0.520 H9  QO8 24 
QO8 H10 H10 H 0 1 N N N N N N 26.764 65.676 84.102 -4.451 1.650  0.818  H10 QO8 25 
QO8 H11 H11 H 0 1 N N N N N N 27.152 64.094 83.994 -3.441 0.678  1.714  H11 QO8 26 
QO8 H13 H13 H 0 1 N N N N N N 26.604 64.846 81.869 -3.375 1.024  -1.214 H13 QO8 27 
QO8 H14 H14 H 0 1 N N N N N N 28.054 66.594 80.721 -1.727 -0.750 0.645  H14 QO8 28 
QO8 H15 H15 H 0 1 N N N N N N 28.596 67.079 82.363 -1.635 -0.741 -1.133 H15 QO8 29 
QO8 H16 H16 H 0 1 N N N N N N 21.774 63.309 79.561 4.958  -1.717 1.120  H16 QO8 30 
QO8 H17 H17 H 0 1 N N N N N N 20.749 63.961 80.885 4.625  -2.498 -0.444 H17 QO8 31 
QO8 H18 H18 H 0 1 N N N N N N 20.886 64.853 79.332 5.449  -0.921 -0.394 H18 QO8 32 
QO8 OXT O4  O 0 1 N Y N N N N 29.667 63.627 82.063 -5.577 -0.249 -0.560 OXT QO8 33 
QO8 H3  H3  H 0 1 N N N N N N 30.233 64.252 82.500 -6.258 -0.934 -0.606 H3  QO8 34 
# 
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 
QO8 O4  C4  SING N N 1  
QO8 O3  C3  SING N N 2  
QO8 C4  C3  DOUB Y N 3  
QO8 C4  C5  SING Y N 4  
QO8 C51 C5  SING N N 5  
QO8 C3  C2  SING Y N 6  
QO8 C5  C6  DOUB Y N 7  
QO8 O   C   SING N N 8  
QO8 C2  SG  SING N N 9  
QO8 C2  C1  DOUB Y N 10 
QO8 C   CA  SING N N 11 
QO8 CB  SG  SING N N 12 
QO8 CB  CA  SING N N 13 
QO8 C6  C1  SING Y N 14 
QO8 C6  C7  SING N N 15 
QO8 CA  N   SING N N 16 
QO8 C1  H1  SING N N 17 
QO8 C   H2  SING N N 18 
QO8 O   H4  SING N N 19 
QO8 O3  H5  SING N N 20 
QO8 O4  H6  SING N N 21 
QO8 C7  H7  SING N N 22 
QO8 C7  H8  SING N N 23 
QO8 C7  H9  SING N N 24 
QO8 N   H10 SING N N 25 
QO8 N   H11 SING N N 26 
QO8 CA  H13 SING N N 27 
QO8 CB  H14 SING N N 28 
QO8 CB  H15 SING N N 29 
QO8 C51 H16 SING N N 30 
QO8 C51 H17 SING N N 31 
QO8 C51 H18 SING N N 32 
QO8 C   OXT SING N N 33 
QO8 OXT H3  SING N N 34 
# 
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 
QO8 InChI            InChI                1.03  "InChI=1S/C11H17NO4S/c1-5-3-8(10(14)9(13)6(5)2)17-4-7(12)11(15)16/h3,7,11,13-16H,4,12H2,1-2H3/t7-/m0/s1" 
QO8 InChIKey         InChI                1.03  XKYPIZZJDXSTGC-ZETCQYMHSA-N                                                                              
QO8 SMILES_CANONICAL CACTVS               3.385 "Cc1cc(SC[C@H](N)C(O)O)c(O)c(O)c1C"                                                                      
QO8 SMILES           CACTVS               3.385 "Cc1cc(SC[CH](N)C(O)O)c(O)c(O)c1C"                                                                       
QO8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(c(c(c1C)O)O)SC[C@@H](C(O)O)N"                                                                     
QO8 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(c(c(c1C)O)O)SCC(C(O)O)N"                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           QO8 
_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        "6-[(2~{R})-2-azanyl-3,3-bis(oxidanyl)propyl]sulfanyl-3,4-dimethyl-benzene-1,2-diol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
QO8 "Create component" 2020-07-08 PDBE 
QO8 "Initial release"  2020-12-23 RCSB 
QO8 "Modify PCM"       2024-09-27 PDBE 
# 
