data_TKR
# 
_chem_comp.id                                    TKR 
_chem_comp.name                                  "[1-[2-oxidanylidene-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]-1,2,3-triazolidin-4-yl]methyl hydrogen carbonate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H21 N5 O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-01-10 
_chem_comp.pdbx_modified_date                    2023-01-13 
_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                        387.411 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TKR 
_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        7OYO 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
TKR N9  N1  N 0 1 N N N -2.625 7.821  13.522 -0.062  -1.451 0.258  N9  TKR 1  
TKR N8  N2  N 0 1 N N N -2.588 9.949  11.927 -3.543  -0.657 -0.683 N8  TKR 2  
TKR C39 C1  C 0 1 N N N -1.560 9.875  12.962 -2.522  -1.467 -0.006 C39 TKR 3  
TKR C40 C2  C 0 1 N N N -1.806 8.761  13.962 -1.169  -0.830 -0.195 C40 TKR 4  
TKR O9  O1  O 0 1 N N N -1.299 8.688  15.080 -1.077  0.242  -0.755 O9  TKR 5  
TKR C41 C3  C 0 1 N N N -3.034 6.743  14.403 1.253   -0.832 0.073  C41 TKR 6  
TKR C42 C4  C 0 1 N N N -3.970 5.852  13.722 2.331   -1.737 0.674  C42 TKR 7  
TKR C43 C5  C 0 1 Y N N -4.456 4.676  14.539 3.683   -1.100 0.484  C43 TKR 8  
TKR C44 C6  C 0 1 Y N N -3.598 3.672  14.933 4.417   -1.363 -0.657 C44 TKR 9  
TKR C45 C7  C 0 1 Y N N -4.068 2.559  15.631 5.658   -0.779 -0.831 C45 TKR 10 
TKR C46 C8  C 0 1 Y N N -5.411 2.446  15.938 6.165   0.069  0.136  C46 TKR 11 
TKR S1  S1  S 0 1 N N N -6.037 1.044  16.822 7.746   0.813  -0.085 S1  TKR 12 
TKR N10 N3  N 0 1 N N N -5.491 -0.257 16.065 7.506   2.252  -0.869 N10 TKR 13 
TKR O10 O2  O 0 1 N N N -5.489 1.139  18.134 8.222   1.139  1.214  O10 TKR 14 
TKR O11 O3  O 0 1 N N N -7.453 1.112  16.694 8.460   -0.021 -0.987 O11 TKR 15 
TKR C47 C9  C 0 1 Y N N -6.279 3.461  15.543 5.430   0.333  1.277  C47 TKR 16 
TKR C48 C10 C 0 1 Y N N -5.789 4.571  14.865 4.188   -0.248 1.449  C48 TKR 17 
TKR H1  H1  H 0 1 N N N -2.963 7.853  12.581 -0.137  -2.307 0.709  H1  TKR 18 
TKR H5  H5  H 0 1 N N N -0.587 9.704  12.478 -2.750  -1.524 1.059  H5  TKR 19 
TKR H6  H6  H 0 1 N N N -1.537 10.833 13.503 -2.513  -2.471 -0.430 H6  TKR 20 
TKR H7  H7  H 0 1 N N N -2.147 6.170  14.710 1.444   -0.696 -0.991 H7  TKR 21 
TKR H8  H8  H 0 1 N N N -3.521 7.168  15.293 1.271   0.136  0.573  H8  TKR 22 
TKR H9  H9  H 0 1 N N N -4.848 6.445  13.425 2.139   -1.873 1.738  H9  TKR 23 
TKR H10 H10 H 0 1 N N N -3.472 5.459  12.824 2.312   -2.705 0.174  H10 TKR 24 
TKR H11 H11 H 0 1 N N N -2.547 3.748  14.698 4.022   -2.025 -1.413 H11 TKR 25 
TKR H12 H12 H 0 1 N N N -3.380 1.783  15.932 6.232   -0.985 -1.722 H12 TKR 26 
TKR H13 H13 H 0 1 N N N -5.821 -1.078 16.531 8.112   2.994  -0.718 H13 TKR 27 
TKR H14 H14 H 0 1 N N N -5.820 -0.256 15.121 6.759   2.352  -1.480 H14 TKR 28 
TKR H15 H15 H 0 1 N N N -7.334 3.386  15.764 5.825   0.996  2.033  H15 TKR 29 
TKR H16 H16 H 0 1 N N N -6.467 5.365  14.589 3.612   -0.039 2.339  H16 TKR 30 
TKR N1  N4  N 0 1 N N N ?      ?      ?      -3.675  0.656  -0.051 N1  TKR 31 
TKR N2  N5  N 0 1 N N N ?      ?      ?      -5.081  1.047  -0.090 N2  TKR 32 
TKR C6  C11 C 0 1 N N N ?      ?      ?      -5.824  -0.056 -0.745 C6  TKR 33 
TKR C5  C12 C 0 1 N N N ?      ?      ?      -4.890  -1.277 -0.550 C5  TKR 34 
TKR C3  C13 C 0 1 N N N ?      ?      ?      -7.168  -0.288 -0.052 C3  TKR 35 
TKR O1  O4  O 0 1 N N N ?      ?      ?      -8.023  0.867  -0.256 O1  TKR 36 
TKR H2  H2  H 0 1 N N N ?      ?      ?      -3.332  0.638  0.897  H2  TKR 37 
TKR H4  H4  H 0 1 N N N ?      ?      ?      -5.435  1.219  0.839  H4  TKR 38 
TKR H17 H17 H 0 1 N N N ?      ?      ?      -5.967  0.153  -1.805 H17 TKR 39 
TKR H18 H18 H 0 1 N N N ?      ?      ?      -5.054  -2.022 -1.329 H18 TKR 40 
TKR H19 H19 H 0 1 N N N ?      ?      ?      -7.645  -1.173 -0.472 H19 TKR 41 
TKR H20 H20 H 0 1 N N N ?      ?      ?      -7.005  -0.436 1.016  H20 TKR 42 
TKR C4  C14 C 0 1 N N N ?      ?      ?      -9.250  0.823  0.294  C4  TKR 43 
TKR O2  O5  O 0 1 N N N ?      ?      ?      -9.597  -0.154 0.927  O2  TKR 44 
TKR O3  O6  O 0 1 N Y N ?      ?      ?      -10.093 1.860  0.143  O3  TKR 45 
TKR H21 H21 H 0 1 N N N ?      ?      ?      -10.964 1.783  0.556  H21 TKR 46 
TKR H3  H3  H 0 1 N N N ?      ?      ?      -5.021  -1.715 0.440  H3  TKR 47 
# 
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 
TKR N8  C39 SING N N 1  
TKR C39 C40 SING N N 2  
TKR N9  C40 SING N N 3  
TKR N9  C41 SING N N 4  
TKR C42 C41 SING N N 5  
TKR C42 C43 SING N N 6  
TKR C40 O9  DOUB N N 7  
TKR C43 C48 DOUB Y N 8  
TKR C43 C44 SING Y N 9  
TKR C48 C47 SING Y N 10 
TKR C44 C45 DOUB Y N 11 
TKR C47 C46 DOUB Y N 12 
TKR C45 C46 SING Y N 13 
TKR C46 S1  SING N N 14 
TKR N10 S1  SING N N 15 
TKR O11 S1  DOUB N N 16 
TKR S1  O10 DOUB N N 17 
TKR N9  H1  SING N N 18 
TKR C39 H5  SING N N 19 
TKR C39 H6  SING N N 20 
TKR C41 H7  SING N N 21 
TKR C41 H8  SING N N 22 
TKR C42 H9  SING N N 23 
TKR C42 H10 SING N N 24 
TKR C44 H11 SING N N 25 
TKR C45 H12 SING N N 26 
TKR N10 H13 SING N N 27 
TKR N10 H14 SING N N 28 
TKR C47 H15 SING N N 29 
TKR C48 H16 SING N N 30 
TKR N8  N1  SING N N 31 
TKR N1  N2  SING N N 32 
TKR N2  C6  SING N N 33 
TKR C6  C5  SING N N 34 
TKR C5  N8  SING N N 35 
TKR C3  O1  SING N N 36 
TKR N1  H2  SING N N 37 
TKR N2  H4  SING N N 38 
TKR C6  H17 SING N N 39 
TKR C5  H18 SING N N 40 
TKR C3  H19 SING N N 41 
TKR C3  H20 SING N N 42 
TKR O1  C4  SING N N 43 
TKR C4  O2  DOUB N N 44 
TKR C4  O3  SING N N 45 
TKR O3  H21 SING N N 46 
TKR C3  C6  SING N N 47 
TKR C5  H3  SING N N 48 
# 
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 
TKR InChI            InChI                1.06  "InChI=1S/C14H21N5O6S/c15-26(23,24)12-3-1-10(2-4-12)5-6-16-13(20)8-19-7-11(17-18-19)9-25-14(21)22/h1-4,11,17-18H,5-9H2,(H,16,20)(H,21,22)(H2,15,23,24)" 
TKR InChIKey         InChI                1.06  UIIITLOQDCCDMB-UHFFFAOYSA-N                                                                                                                             
TKR SMILES_CANONICAL CACTVS               3.385 "N[S](=O)(=O)c1ccc(CCNC(=O)CN2CC(COC(O)=O)NN2)cc1"                                                                                                      
TKR SMILES           CACTVS               3.385 "N[S](=O)(=O)c1ccc(CCNC(=O)CN2CC(COC(O)=O)NN2)cc1"                                                                                                      
TKR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CCNC(=O)CN2CC(NN2)COC(=O)O)S(=O)(=O)N"                                                                                                        
TKR SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CCNC(=O)CN2CC(NN2)COC(=O)O)S(=O)(=O)N"                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           TKR 
_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        "[1-[2-oxidanylidene-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]-1,2,3-triazolidin-4-yl]methyl hydrogen carbonate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
TKR "Create component" 2023-01-10 PDBE 
TKR "Initial release"  2023-01-18 RCSB 
# 
