data_Q5K
# 
_chem_comp.id                                    Q5K 
_chem_comp.name                                  "(2S)-N-{2-[(4-fluorobenzene-1-sulfonyl)amino]phenyl}-2-hydroxy-2-(pyridin-3-yl)acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H16 F N3 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-18 
_chem_comp.pdbx_modified_date                    2023-11-03 
_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                        401.411 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Q5K 
_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        7GHD 
_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.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 
Q5K N1  N1  N 0 1 N N N N N N 9.394  1.481  24.665 -0.805 1.622  0.512  N1  Q5K 1  
Q5K C4  C1  C 0 1 Y N N N N N 9.022  5.426  23.267 -0.092 0.740  -3.501 C4  Q5K 2  
Q5K C5  C2  C 0 1 Y N N N N N 9.938  5.145  24.262 -1.156 1.549  -3.148 C5  Q5K 3  
Q5K C6  C3  C 0 1 Y N N N N N 10.058 3.857  24.763 -1.395 1.843  -1.818 C6  Q5K 4  
Q5K C7  C4  C 0 1 Y N N N N N 9.247  2.837  24.260 -0.566 1.326  -0.834 C7  Q5K 5  
Q5K C8  C5  C 0 1 Y N N N N N 11.571 0.079  23.963 -3.167 0.233  0.775  C8  Q5K 6  
Q5K C10 C6  C 0 1 Y N N N N N 13.484 0.300  22.543 -4.468 -1.192 -0.643 C10 Q5K 7  
Q5K C13 C7  C 0 1 Y N N N N N 11.104 -0.978 23.199 -3.137 -0.754 1.742  C13 Q5K 8  
Q5K C15 C8  C 0 1 Y N N N N N 5.653  0.821  19.983 4.209  0.226  1.738  C15 Q5K 9  
Q5K C17 C9  C 0 1 Y N N N N N 5.647  1.086  17.627 6.254  1.054  0.825  C17 Q5K 10 
Q5K F   F1  F 0 1 N N N N N N 13.746 -1.204 20.764 -5.052 -3.364 0.102  F   Q5K 11 
Q5K C11 C10 C 0 1 Y N N N N N 13.010 -0.762 21.816 -4.434 -2.183 0.323  C11 Q5K 12 
Q5K C9  C11 C 0 1 Y N N N N N 12.751 0.728  23.636 -3.833 0.015  -0.416 C9  Q5K 13 
Q5K C12 C12 C 0 1 Y N N N N N 11.837 -1.407 22.107 -3.770 -1.961 1.518  C12 Q5K 14 
Q5K S   S1  S 0 1 N N N N N N 10.621 0.642  25.332 -2.360 1.773  1.063  S   Q5K 15 
Q5K O2  O1  O 0 1 N N N N N N 11.423 1.559  26.082 -2.273 1.923  2.473  O2  Q5K 16 
Q5K O3  O2  O 0 1 N N N N N N 10.056 -0.503 25.983 -2.994 2.723  0.218  O3  Q5K 17 
Q5K C3  C13 C 0 1 Y N N N N N 8.233  4.419  22.733 0.736  0.215  -2.526 C3  Q5K 18 
Q5K C2  C14 C 0 1 Y N N N N N 8.362  3.112  23.208 0.508  0.509  -1.190 C2  Q5K 19 
Q5K N   N2  N 0 1 N N N N N N 7.780  2.003  22.545 1.346  -0.021 -0.200 N   Q5K 20 
Q5K C1  C15 C 0 1 N N N N N N 8.319  1.336  21.492 2.029  -1.159 -0.435 C1  Q5K 21 
Q5K O1  O3  O 0 1 N N N N N N 9.304  1.733  20.877 1.842  -1.778 -1.461 O1  Q5K 22 
Q5K C   C16 C 0 1 N N S N N N 7.729  -0.037 21.158 3.026  -1.662 0.578  C   Q5K 23 
Q5K O   O4  O 0 1 N N N N N N 6.838  -0.509 22.168 3.529  -2.932 0.160  O   Q5K 24 
Q5K C14 C17 C 0 1 Y N N N N N 6.930  0.279  19.903 4.165  -0.682 0.691  C14 Q5K 25 
Q5K C18 C18 C 0 1 Y N N N N N 7.476  0.151  18.633 5.179  -0.677 -0.248 C18 Q5K 26 
Q5K N2  N3  N 0 1 Y N N N N N 6.868  0.549  17.509 6.180  0.177  -0.156 N2  Q5K 27 
Q5K C16 C19 C 0 1 Y N N N N N 4.998  1.235  18.837 5.273  1.112  1.798  C16 Q5K 28 
Q5K H1  H1  H 0 1 N N N N N N 8.648  1.355  25.319 -0.061 1.736  1.123  H1  Q5K 29 
Q5K H2  H2  H 0 1 N N N N N N 8.920  6.437  22.902 0.091  0.514  -4.541 H2  Q5K 30 
Q5K H3  H3  H 0 1 N N N N N N 10.565 5.933  24.652 -1.802 1.953  -3.913 H3  Q5K 31 
Q5K H4  H4  H 0 1 N N N N N N 10.777 3.643  25.540 -2.226 2.476  -1.546 H4  Q5K 32 
Q5K H5  H5  H 0 1 N N N N N N 14.407 0.790  22.269 -4.989 -1.362 -1.573 H5  Q5K 33 
Q5K H6  H6  H 0 1 N N N N N N 10.174 -1.464 23.454 -2.619 -0.581 2.674  H6  Q5K 34 
Q5K H7  H7  H 0 1 N N N N N N 5.170  0.919  20.944 3.431  0.245  2.486  H7  Q5K 35 
Q5K H8  H8  H 0 1 N N N N N N 5.145  1.419  16.731 7.087  1.741  0.865  H8  Q5K 36 
Q5K H9  H9  H 0 1 N N N N N N 13.096 1.562  24.230 -3.859 0.788  -1.170 H9  Q5K 37 
Q5K H10 H10 H 0 1 N N N N N N 11.493 -2.230 21.499 -3.743 -2.734 2.272  H10 Q5K 38 
Q5K H11 H11 H 0 1 N N N N N N 7.521  4.644  21.953 1.566  -0.416 -2.805 H11 Q5K 39 
Q5K H12 H12 H 0 1 N N N N N N 6.894  1.683  22.882 1.434  0.430  0.654  H12 Q5K 40 
Q5K H13 H13 H 0 1 N N N N N N 8.529  -0.759 20.939 2.538  -1.765 1.547  H13 Q5K 41 
Q5K H14 H14 H 0 1 N N N N N N 7.329  -0.709 22.956 3.977  -2.916 -0.697 H14 Q5K 42 
Q5K H15 H15 H 0 1 N N N N N N 8.454  -0.299 18.546 5.152  -1.381 -1.067 H15 Q5K 43 
Q5K H16 H16 H 0 1 N N N N N N 4.007  1.662  18.887 5.340  1.833  2.599  H16 Q5K 44 
# 
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 
Q5K N2  C17 DOUB Y N 1  
Q5K N2  C18 SING Y N 2  
Q5K C17 C16 SING Y N 3  
Q5K C18 C14 DOUB Y N 4  
Q5K C16 C15 DOUB Y N 5  
Q5K C14 C15 SING Y N 6  
Q5K C14 C   SING N N 7  
Q5K F   C11 SING N N 8  
Q5K O1  C1  DOUB N N 9  
Q5K C   C1  SING N N 10 
Q5K C   O   SING N N 11 
Q5K C1  N   SING N N 12 
Q5K C11 C12 DOUB Y N 13 
Q5K C11 C10 SING Y N 14 
Q5K C12 C13 SING Y N 15 
Q5K C10 C9  DOUB Y N 16 
Q5K N   C2  SING N N 17 
Q5K C3  C2  DOUB Y N 18 
Q5K C3  C4  SING Y N 19 
Q5K C13 C8  DOUB Y N 20 
Q5K C2  C7  SING Y N 21 
Q5K C4  C5  DOUB Y N 22 
Q5K C9  C8  SING Y N 23 
Q5K C8  S   SING N N 24 
Q5K C7  N1  SING N N 25 
Q5K C7  C6  DOUB Y N 26 
Q5K C5  C6  SING Y N 27 
Q5K N1  S   SING N N 28 
Q5K S   O3  DOUB N N 29 
Q5K S   O2  DOUB N N 30 
Q5K N1  H1  SING N N 31 
Q5K C4  H2  SING N N 32 
Q5K C5  H3  SING N N 33 
Q5K C6  H4  SING N N 34 
Q5K C10 H5  SING N N 35 
Q5K C13 H6  SING N N 36 
Q5K C15 H7  SING N N 37 
Q5K C17 H8  SING N N 38 
Q5K C9  H9  SING N N 39 
Q5K C12 H10 SING N N 40 
Q5K C3  H11 SING N N 41 
Q5K N   H12 SING N N 42 
Q5K C   H13 SING N N 43 
Q5K O   H14 SING N N 44 
Q5K C18 H15 SING N N 45 
Q5K C16 H16 SING N N 46 
# 
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 
Q5K SMILES           ACDLabs              12.01 "OC(C(=O)Nc1ccccc1NS(=O)(=O)c1ccc(F)cc1)c1cccnc1"                                                                                                 
Q5K InChI            InChI                1.06  "InChI=1S/C19H16FN3O4S/c20-14-7-9-15(10-8-14)28(26,27)23-17-6-2-1-5-16(17)22-19(25)18(24)13-4-3-11-21-12-13/h1-12,18,23-24H,(H,22,25)/t18-/m0/s1" 
Q5K InChIKey         InChI                1.06  BPPBVZDPZTYCEJ-SFHVURJKSA-N                                                                                                                       
Q5K SMILES_CANONICAL CACTVS               3.385 "O[C@H](C(=O)Nc1ccccc1N[S](=O)(=O)c2ccc(F)cc2)c3cccnc3"                                                                                           
Q5K SMILES           CACTVS               3.385 "O[CH](C(=O)Nc1ccccc1N[S](=O)(=O)c2ccc(F)cc2)c3cccnc3"                                                                                            
Q5K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)NC(=O)[C@H](c2cccnc2)O)NS(=O)(=O)c3ccc(cc3)F"                                                                                         
Q5K SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)NC(=O)C(c2cccnc2)O)NS(=O)(=O)c3ccc(cc3)F"                                                                                             
# 
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 
Q5K "SYSTEMATIC NAME" ACDLabs              12.01 "(2S)-N-{2-[(4-fluorobenzene-1-sulfonyl)amino]phenyl}-2-hydroxy-2-(pyridin-3-yl)acetamide"    
Q5K "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-~{N}-[2-[(4-fluorophenyl)sulfonylamino]phenyl]-2-oxidanyl-2-pyridin-3-yl-ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
Q5K "Create component" 2023-08-18 RCSB 
Q5K "Initial release"  2023-11-08 RCSB 
# 
