data_UQE
# 
_chem_comp.id                                    UQE 
_chem_comp.name                                  "(2~{S})-3-(4-hydroxyphenyl)-~{N}-oxidanyl-2-[4-[[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]-1,2,3-triazol-1-yl]propanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H20 N6 O5 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-03-08 
_chem_comp.pdbx_modified_date                    2022-06-17 
_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                        500.551 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UQE 
_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        7NSK 
_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 
UQE C13 C1  C 0 1 N N S 19.444 3.299  2.949  -3.902 -2.032 0.084  C13 UQE 1  
UQE C17 C2  C 0 1 Y N N 17.081 2.300  2.828  -1.650 -0.949 0.320  C17 UQE 2  
UQE C24 C3  C 0 1 Y N N 22.187 -3.216 1.687  8.457  -2.191 -0.169 C24 UQE 3  
UQE C26 C4  C 0 1 Y N N 21.328 -1.883 3.509  6.665  -1.040 0.899  C26 UQE 4  
UQE C28 C5  C 0 1 Y N N 18.786 -1.404 3.637  5.108  0.327  -0.474 C28 UQE 5  
UQE C02 C6  C 0 1 Y N N 22.478 1.127  2.372  -4.752 1.005  -1.021 C02 UQE 6  
UQE C03 C7  C 0 1 Y N N 23.846 1.256  2.159  -5.512 2.126  -0.749 C03 UQE 7  
UQE C04 C8  C 0 1 Y N N 24.527 2.399  2.568  -6.839 1.988  -0.371 C04 UQE 8  
UQE C05 C9  C 0 1 Y N N 23.842 3.428  3.196  -7.400 0.723  -0.266 C05 UQE 9  
UQE C06 C10 C 0 1 Y N N 22.468 3.305  3.410  -6.636 -0.395 -0.538 C06 UQE 10 
UQE C07 C11 C 0 1 Y N N 21.775 2.153  3.001  -5.313 -0.255 -0.915 C07 UQE 11 
UQE C08 C12 C 0 1 N N N 20.251 2.002  3.208  -4.484 -1.476 -1.217 C08 UQE 12 
UQE C12 C13 C 0 1 N N N 19.618 3.946  1.559  -3.187 -3.328 -0.199 C12 UQE 13 
UQE C18 C14 C 0 1 Y N N 15.831 2.709  3.462  -1.159 0.060  1.076  C18 UQE 14 
UQE C19 C15 C 0 1 N N N 14.394 2.143  3.413  0.255  0.580  1.077  C19 UQE 15 
UQE C23 C16 C 0 1 Y N N 20.891 -3.323 1.226  8.030  -1.673 -1.377 C23 UQE 16 
UQE C25 C17 C 0 1 Y N N 22.404 -2.484 2.849  7.764  -1.874 0.992  C25 UQE 17 
UQE C27 C18 C 0 1 Y N N 20.046 -2.037 2.990  6.286  -0.556 -0.355 C27 UQE 18 
UQE C29 C19 C 0 1 Y N N 18.637 -0.506 4.719  4.644  0.856  -1.624 C29 UQE 19 
UQE C30 C20 C 0 1 Y N N 17.273 -0.132 5.007  3.528  1.652  -1.484 C30 UQE 20 
UQE C31 C21 C 0 1 Y N N 16.308 -0.733 4.169  3.076  1.778  -0.232 C31 UQE 21 
UQE N10 N1  N 0 1 N N N 18.571 4.768  0.991  -3.161 -4.301 0.733  N10 UQE 22 
UQE N14 N2  N 0 1 Y N N 16.140 3.788  4.176  -2.177 0.506  1.821  N14 UQE 23 
UQE N15 N3  N 0 1 Y N N 17.418 4.055  4.026  -3.228 -0.182 1.545  N15 UQE 24 
UQE N16 N4  N 0 1 Y N N 18.013 3.185  3.244  -2.957 -1.066 0.649  N16 UQE 25 
UQE N20 N5  N 0 1 N N N 14.195 0.746  3.030  0.354  1.729  0.174  N20 UQE 26 
UQE N22 N6  N 0 1 Y N N 19.893 -2.741 1.870  6.976  -0.884 -1.441 N22 UQE 27 
UQE O01 O1  O 0 1 N N N 25.906 2.501  2.340  -7.589 3.089  -0.103 O01 UQE 28 
UQE O09 O2  O 0 1 N N N 18.757 5.359  -0.272 -2.489 -5.518 0.467  O09 UQE 29 
UQE O11 O3  O 0 1 N N N 20.604 3.822  0.926  -2.634 -3.495 -1.265 O11 UQE 30 
UQE O32 O4  O 0 1 N N N 13.796 -0.422 5.398  1.856  3.051  1.620  O32 UQE 31 
UQE O34 O5  O 0 1 N N N 13.859 -1.791 3.582  1.488  3.711  -0.762 O34 UQE 32 
UQE S21 S1  S 0 1 Y N N 17.203 -1.678 3.103  4.089  0.846  0.863  S21 UQE 33 
UQE S33 S2  S 0 1 N N N 14.486 -0.568 4.102  1.672  2.729  0.248  S33 UQE 34 
UQE H1  H1  H 0 1 N N N 19.844 4.034  3.662  -4.709 -2.210 0.795  H1  UQE 35 
UQE H2  H2  H 0 1 N N N 17.230 1.462  2.163  -1.109 -1.540 -0.404 H2  UQE 36 
UQE H3  H3  H 0 1 N N N 23.006 -3.685 1.162  9.319  -2.841 -0.129 H3  UQE 37 
UQE H4  H4  H 0 1 N N N 21.489 -1.308 4.409  6.104  -0.773 1.782  H4  UQE 38 
UQE H5  H5  H 0 1 N N N 21.962 0.234  2.051  -3.720 1.112  -1.320 H5  UQE 39 
UQE H6  H6  H 0 1 N N N 24.387 0.459  1.670  -5.073 3.109  -0.831 H6  UQE 40 
UQE H7  H7  H 0 1 N N N 24.366 4.316  3.517  -8.434 0.613  0.029  H7  UQE 41 
UQE H8  H8  H 0 1 N N N 21.931 4.106  3.896  -7.072 -1.380 -0.456 H8  UQE 42 
UQE H9  H9  H 0 1 N N N 20.073 1.687  4.247  -3.671 -1.205 -1.892 H9  UQE 43 
UQE H10 H10 H 0 1 N N N 19.885 1.225  2.521  -5.110 -2.233 -1.688 H10 UQE 44 
UQE H11 H11 H 0 1 N N N 13.830 2.757  2.696  0.529  0.887  2.087  H11 UQE 45 
UQE H12 H12 H 0 1 N N N 13.965 2.266  4.418  0.932  -0.206 0.741  H12 UQE 46 
UQE H13 H13 H 0 1 N N N 20.689 -3.889 0.329  8.567  -1.918 -2.282 H13 UQE 47 
UQE H14 H14 H 0 1 N N N 23.405 -2.380 3.242  8.077  -2.271 1.947  H14 UQE 48 
UQE H15 H15 H 0 1 N N N 19.477 -0.130 5.285  5.111  0.671  -2.580 H15 UQE 49 
UQE H16 H16 H 0 1 N N N 17.011 0.553  5.800  3.053  2.138  -2.323 H16 UQE 50 
UQE H17 H17 H 0 1 N N N 17.719 4.915  1.494  -3.604 -4.168 1.586  H17 UQE 51 
UQE H18 H18 H 0 1 N N N 13.237 0.670  2.754  -0.352 1.905  -0.467 H18 UQE 52 
UQE H19 H19 H 0 1 N N N 26.222 3.333  2.674  -8.052 3.447  -0.873 H19 UQE 53 
UQE H20 H20 H 0 1 N N N 19.615 5.126  -0.608 -2.525 -6.155 1.194  H20 UQE 54 
# 
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 
UQE O09 N10 SING N N 1  
UQE O11 C12 DOUB N N 2  
UQE N10 C12 SING N N 3  
UQE C23 C24 DOUB Y N 4  
UQE C23 N22 SING Y N 5  
UQE C12 C13 SING N N 6  
UQE C24 C25 SING Y N 7  
UQE N22 C27 DOUB Y N 8  
UQE C03 C02 DOUB Y N 9  
UQE C03 C04 SING Y N 10 
UQE O01 C04 SING N N 11 
UQE C02 C07 SING Y N 12 
UQE C04 C05 DOUB Y N 13 
UQE C17 N16 SING Y N 14 
UQE C17 C18 DOUB Y N 15 
UQE C25 C26 DOUB Y N 16 
UQE C13 C08 SING N N 17 
UQE C13 N16 SING N N 18 
UQE C27 C26 SING Y N 19 
UQE C27 C28 SING N N 20 
UQE C07 C08 SING N N 21 
UQE C07 C06 DOUB Y N 22 
UQE N20 C19 SING N N 23 
UQE N20 S33 SING N N 24 
UQE S21 C28 SING Y N 25 
UQE S21 C31 SING Y N 26 
UQE C05 C06 SING Y N 27 
UQE N16 N15 SING Y N 28 
UQE C19 C18 SING N N 29 
UQE C18 N14 SING Y N 30 
UQE O34 S33 DOUB N N 31 
UQE C28 C29 DOUB Y N 32 
UQE N15 N14 DOUB Y N 33 
UQE S33 C31 SING N N 34 
UQE S33 O32 DOUB N N 35 
UQE C31 C30 DOUB Y N 36 
UQE C29 C30 SING Y N 37 
UQE C13 H1  SING N N 38 
UQE C17 H2  SING N N 39 
UQE C24 H3  SING N N 40 
UQE C26 H4  SING N N 41 
UQE C02 H5  SING N N 42 
UQE C03 H6  SING N N 43 
UQE C05 H7  SING N N 44 
UQE C06 H8  SING N N 45 
UQE C08 H9  SING N N 46 
UQE C08 H10 SING N N 47 
UQE C19 H11 SING N N 48 
UQE C19 H12 SING N N 49 
UQE C23 H13 SING N N 50 
UQE C25 H14 SING N N 51 
UQE C29 H15 SING N N 52 
UQE C30 H16 SING N N 53 
UQE N10 H17 SING N N 54 
UQE N20 H18 SING N N 55 
UQE O01 H19 SING N N 56 
UQE O09 H20 SING N N 57 
# 
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 
UQE InChI            InChI                1.03  "InChI=1S/C21H20N6O5S2/c28-16-6-4-14(5-7-16)11-18(21(29)25-30)27-13-15(24-26-27)12-23-34(31,32)20-9-8-19(33-20)17-3-1-2-10-22-17/h1-10,13,18,23,28,30H,11-12H2,(H,25,29)/t18-/m0/s1" 
UQE InChIKey         InChI                1.03  QHHWCHMBFWYFFS-SFHVURJKSA-N                                                                                                                                                          
UQE SMILES_CANONICAL CACTVS               3.385 "ONC(=O)[C@H](Cc1ccc(O)cc1)n2cc(CN[S](=O)(=O)c3sc(cc3)c4ccccn4)nn2"                                                                                                                  
UQE SMILES           CACTVS               3.385 "ONC(=O)[CH](Cc1ccc(O)cc1)n2cc(CN[S](=O)(=O)c3sc(cc3)c4ccccn4)nn2"                                                                                                                   
UQE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccnc(c1)c2ccc(s2)S(=O)(=O)NCc3cn(nn3)[C@@H](Cc4ccc(cc4)O)C(=O)NO"                                                                                                                 
UQE SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccnc(c1)c2ccc(s2)S(=O)(=O)NCc3cn(nn3)C(Cc4ccc(cc4)O)C(=O)NO"                                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           UQE 
_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        "(2~{S})-3-(4-hydroxyphenyl)-~{N}-oxidanyl-2-[4-[[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]-1,2,3-triazol-1-yl]propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
UQE "Create component" 2021-03-08 PDBE 
UQE "Initial release"  2022-06-22 RCSB 
# 
