data_HKS
# 
_chem_comp.id                                    HKS 
_chem_comp.name                                  "3-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-5-hydroxy-L-tyrosine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H16 N2 O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "5-cysteinyl-3,4-dihydroxyphenylalanine; 5-Cys-DOPA" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-07-10 
_chem_comp.pdbx_modified_date                    2020-05-27 
_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                        316.330 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HKS 
_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        6E13 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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.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 
HKS C02 C1  C 0 1 N N N -8.182  -28.769 -8.954  -3.878 -2.609 0.163  C02 HKS 1  
HKS C04 C2  C 0 1 N N S -9.552  -28.558 -9.488  -3.006 -1.419 0.469  C04 HKS 2  
HKS C06 C3  C 0 1 N N N -9.880  -29.040 -10.969 -2.579 -0.749 -0.839 C06 HKS 3  
HKS C07 C4  C 0 1 Y N N -11.342 -28.690 -11.302 -1.810 0.510  -0.530 C07 HKS 4  
HKS C08 C5  C 0 1 Y N N -12.323 -29.637 -11.037 -0.438 0.459  -0.377 C08 HKS 5  
HKS C09 C6  C 0 1 Y N N -13.653 -29.340 -11.315 0.274  1.617  -0.093 C09 HKS 6  
HKS C11 C7  C 0 1 N N N -15.502 -30.223 -9.355  2.398  -0.205 -0.154 C11 HKS 7  
HKS C12 C8  C 0 1 N N S -16.964 -30.633 -9.341  3.905  -0.431 -0.014 C12 HKS 8  
HKS C13 C9  C 0 1 N N N -17.828 -29.980 -10.482 4.232  -1.863 -0.349 C13 HKS 9  
HKS C17 C10 C 0 1 Y N N -14.041 -28.087 -11.858 -0.398 2.829  0.037  C17 HKS 10 
HKS C19 C11 C 0 1 Y N N -13.076 -27.149 -12.117 -1.777 2.874  -0.119 C19 HKS 11 
HKS C21 C12 C 0 1 Y N N -11.722 -27.442 -11.842 -2.479 1.713  -0.408 C21 HKS 12 
HKS N05 N1  N 0 1 N N N -9.766  -27.197 -9.421  -1.814 -1.862 1.205  N05 HKS 13 
HKS N16 N2  N 0 1 N N N -17.491 -30.311 -8.029  4.317  -0.144 1.367  N16 HKS 14 
HKS O01 O1  O 0 1 N N N -8.010  -29.591 -8.019  -5.176 -2.433 -0.132 O01 HKS 15 
HKS O03 O2  O 0 1 N N N -7.225  -28.096 -9.393  -3.408 -3.722 0.177  O03 HKS 16 
HKS O14 O3  O 0 1 N N N -18.838 -30.629 -10.912 4.327  -2.248 -1.631 O14 HKS 17 
HKS O15 O4  O 0 1 N N N -17.547 -28.829 -10.971 4.407  -2.666 0.538  O15 HKS 18 
HKS O18 O5  O 0 1 N N N -15.391 -27.690 -12.178 0.295  3.967  0.316  O18 HKS 19 
HKS O20 O6  O 0 1 N N N -13.548 -25.928 -12.670 -2.438 4.056  0.007  O20 HKS 20 
HKS S10 S1  S 0 1 N N N -14.860 -30.602 -10.940 2.024  1.552  0.104  S10 HKS 21 
HKS H1  H1  H 0 1 N N N -10.260 -29.073 -8.822  -3.564 -0.707 1.077  H1  HKS 22 
HKS H2  H2  H 0 1 N N N -9.736  -30.128 -11.042 -1.946 -1.432 -1.406 H2  HKS 23 
HKS H3  H3  H 0 1 N N N -9.209  -28.533 -11.678 -3.463 -0.501 -1.425 H3  HKS 24 
HKS H4  H4  H 0 1 N N N -12.055 -30.596 -10.619 0.082  -0.483 -0.478 H4  HKS 25 
HKS H5  H5  H 0 1 N N N -14.949 -30.779 -8.584  2.078  -0.501 -1.153 H5  HKS 26 
HKS H6  H6  H 0 1 N N N -15.413 -29.144 -9.163  1.871  -0.802 0.590  H6  HKS 27 
HKS H7  H7  H 0 1 N N N -17.010 -31.723 -9.482  4.437  0.232  -0.696 H7  HKS 28 
HKS H8  H8  H 0 1 N N N -10.965 -26.700 -12.048 -3.552 1.748  -0.530 H8  HKS 29 
HKS H9  H9  H 0 1 N N N -9.565  -26.873 -8.497  -2.066 -2.249 2.102  H9  HKS 30 
HKS H10 H10 H 0 1 N N N -9.168  -26.733 -10.074 -1.279 -2.523 0.662  H10 HKS 31 
HKS H12 H12 H 0 1 N N N -16.922 -30.739 -7.327  3.837  -0.746 2.020  H12 HKS 32 
HKS H13 H13 H 0 1 N N N -17.487 -29.319 -7.902  5.317  -0.224 1.470  H13 HKS 33 
HKS H15 H15 H 0 1 N N N -7.098  -29.584 -7.755  -5.695 -3.226 -0.321 H15 HKS 34 
HKS H16 H16 H 0 1 N N N -19.274 -30.125 -11.589 4.538  -3.177 -1.796 H16 HKS 35 
HKS H17 H17 H 0 1 N N N -16.003 -28.197 -11.657 0.598  4.445  -0.468 H17 HKS 36 
HKS H18 H18 H 0 1 N N N -12.815 -25.342 -12.816 -2.527 4.547  -0.822 H18 HKS 37 
# 
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 
HKS O20 C19 SING N N 1  
HKS O18 C17 SING N N 2  
HKS C19 C17 DOUB Y N 3  
HKS C19 C21 SING Y N 4  
HKS C17 C09 SING Y N 5  
HKS C21 C07 DOUB Y N 6  
HKS C09 C08 DOUB Y N 7  
HKS C09 S10 SING N N 8  
HKS C07 C08 SING Y N 9  
HKS C07 C06 SING N N 10 
HKS O15 C13 DOUB N N 11 
HKS C06 C04 SING N N 12 
HKS S10 C11 SING N N 13 
HKS O14 C13 SING N N 14 
HKS C13 C12 SING N N 15 
HKS C04 N05 SING N N 16 
HKS C04 C02 SING N N 17 
HKS O03 C02 DOUB N N 18 
HKS C11 C12 SING N N 19 
HKS C12 N16 SING N N 20 
HKS C02 O01 SING N N 21 
HKS C04 H1  SING N N 22 
HKS C06 H2  SING N N 23 
HKS C06 H3  SING N N 24 
HKS C08 H4  SING N N 25 
HKS C11 H5  SING N N 26 
HKS C11 H6  SING N N 27 
HKS C12 H7  SING N N 28 
HKS C21 H8  SING N N 29 
HKS N05 H9  SING N N 30 
HKS N05 H10 SING N N 31 
HKS N16 H12 SING N N 32 
HKS N16 H13 SING N N 33 
HKS O01 H15 SING N N 34 
HKS O14 H16 SING N N 35 
HKS O18 H17 SING N N 36 
HKS O20 H18 SING N N 37 
# 
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 
HKS SMILES           ACDLabs              12.01 "C(O)(C(N)Cc1cc(SCC(N)C(O)=O)c(c(c1)O)O)=O"                                                                                                 
HKS InChI            InChI                1.03  "InChI=1S/C12H16N2O6S/c13-6(11(17)18)1-5-2-8(15)10(16)9(3-5)21-4-7(14)12(19)20/h2-3,6-7,15-16H,1,4,13-14H2,(H,17,18)(H,19,20)/t6-,7+/m0/s1" 
HKS InChIKey         InChI                1.03  SXISMOAILJWTID-NKWVEPMBSA-N                                                                                                                 
HKS SMILES_CANONICAL CACTVS               3.385 "N[C@H](CSc1cc(C[C@H](N)C(O)=O)cc(O)c1O)C(O)=O"                                                                                             
HKS SMILES           CACTVS               3.385 "N[CH](CSc1cc(C[CH](N)C(O)=O)cc(O)c1O)C(O)=O"                                                                                               
HKS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c(cc(c(c1O)O)SC[C@H](C(=O)O)N)C[C@@H](C(=O)O)N"                                                                                          
HKS SMILES           "OpenEye OEToolkits" 2.0.6 "c1c(cc(c(c1O)O)SCC(C(=O)O)N)CC(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 
HKS "SYSTEMATIC NAME" ACDLabs              12.01 "3-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-5-hydroxy-L-tyrosine"                                                            
HKS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-azanyl-3-[3-[(2~{S})-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]sulfanyl-4,5-bis(oxidanyl)phenyl]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 
HKS "Create component" 2018-07-10 RCSB 
HKS "Initial release"  2019-05-22 RCSB 
HKS "Modify synonyms"  2020-05-27 PDBE 
# 
loop_
_pdbx_chem_comp_synonyms.ordinal 
_pdbx_chem_comp_synonyms.comp_id 
_pdbx_chem_comp_synonyms.name 
_pdbx_chem_comp_synonyms.provenance 
_pdbx_chem_comp_synonyms.type 
1 HKS 5-cysteinyl-3,4-dihydroxyphenylalanine ? ? 
2 HKS 5-Cys-DOPA                             ? ? 
# 
