data_6U1
# 
_chem_comp.id                                    6U1 
_chem_comp.name                                  "2-[3-(methylsulfonylamino)phenyl]-~{N}-[4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethanamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H17 N5 O3 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-06-23 
_chem_comp.pdbx_modified_date                    2017-06-23 
_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                        427.500 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6U1 
_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        5KKS 
_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 
6U1 C1  C1  C 0 1 N N N 51.957 107.635 37.860 -7.350 1.882  -0.828 C1  6U1 1  
6U1 C6  C2  C 0 1 Y N N 50.105 106.410 35.361 -4.865 -0.035 0.055  C6  6U1 2  
6U1 C8  C3  C 0 1 Y N N 49.236 104.138 35.232 -4.525 -0.195 2.424  C8  6U1 3  
6U1 C9  C4  C 0 1 Y N N 50.285 103.761 34.406 -3.289 0.410  2.286  C9  6U1 4  
6U1 C11 C5  C 0 1 Y N N 51.157 106.015 34.550 -3.626 0.577  -0.079 C11 6U1 5  
6U1 C12 C6  C 0 1 N N N 52.365 104.372 33.141 -1.497 1.462  0.892  C12 6U1 6  
6U1 C18 C7  C 0 1 Y N N 50.851 103.523 27.444 3.880  -0.994 -0.047 C18 6U1 7  
6U1 C21 C8  C 0 1 Y N N 50.659 102.535 26.370 5.345  -0.868 -0.247 C21 6U1 8  
6U1 C25 C9  C 0 1 Y N N 50.683 100.590 25.172 7.462  0.001  -0.486 C25 6U1 9  
6U1 C26 C10 C 0 1 Y N N 50.950 101.108 26.449 6.124  0.378  -0.269 C26 6U1 10 
6U1 C28 C11 C 0 1 Y N N 51.598 98.928  27.145 6.831  2.652  -0.208 C28 6U1 11 
6U1 S2  S1  S 0 1 N N N 50.285 108.166 37.381 -7.277 0.081  -1.029 S2  6U1 12 
6U1 O3  O1  O 0 1 N N N 49.355 107.353 38.095 -7.744 -0.571 0.144  O3  6U1 13 
6U1 O4  O2  O 0 1 N N N 50.209 109.592 37.394 -7.750 -0.297 -2.314 O4  6U1 14 
6U1 N5  N1  N 0 1 N N N 50.057 107.748 35.785 -5.658 -0.265 -1.071 N5  6U1 15 
6U1 C7  C12 C 0 1 Y N N 49.146 105.448 35.709 -5.312 -0.423 1.312  C7  6U1 16 
6U1 C10 C13 C 0 1 Y N N 51.244 104.709 34.078 -2.842 0.797  1.036  C10 6U1 17 
6U1 C13 C14 C 0 1 N N N 51.962 104.852 31.765 -0.439 0.412  0.667  C13 6U1 18 
6U1 O14 O3  O 0 1 N N N 51.763 106.030 31.532 -0.748 -0.761 0.628  O14 6U1 19 
6U1 N15 N2  N 0 1 N N N 51.809 103.915 30.811 0.849  0.775  0.509  N15 6U1 20 
6U1 C16 C15 C 0 1 Y N N 51.441 104.146 29.488 1.824  -0.193 0.302  C16 6U1 21 
6U1 N17 N3  N 0 1 Y N N 51.204 103.186 28.660 3.085  0.051  0.140  N17 6U1 22 
6U1 C19 C16 C 0 1 Y N N 50.843 104.845 27.227 3.241  -2.179 -0.045 C19 6U1 23 
6U1 S20 S2  S 0 1 Y N N 51.273 105.658 28.719 1.526  -1.874 0.215  S20 6U1 24 
6U1 C22 C17 C 0 1 Y N N 50.276 102.791 25.100 6.225  -1.879 -0.437 C22 6U1 25 
6U1 N23 N4  N 0 1 Y N N 50.266 101.626 24.389 7.489  -1.370 -0.578 N23 6U1 26 
6U1 C27 C18 C 0 1 Y N N 51.402 100.260 27.453 5.805  1.729  -0.128 C27 6U1 27 
6U1 C29 C19 C 0 1 Y N N 51.313 98.492  25.858 8.127  2.210  -0.424 C29 6U1 28 
6U1 N30 N5  N 0 1 Y N N 50.846 99.304  24.932 8.406  0.931  -0.554 N30 6U1 29 
6U1 H1  H1  H 0 1 N N N 52.138 107.898 38.913 -8.392 2.202  -0.790 H1  6U1 30 
6U1 H2  H2  H 0 1 N N N 52.046 106.546 37.734 -6.849 2.165  0.097  H2  6U1 31 
6U1 H3  H3  H 0 1 N N N 52.698 108.140 37.223 -6.854 2.362  -1.672 H3  6U1 32 
6U1 H4  H4  H 0 1 N N N 48.484 103.414 35.508 -4.872 -0.497 3.401  H4  6U1 33 
6U1 H5  H5  H 0 1 N N N 50.354 102.752 34.027 -2.676 0.587  3.157  H5  6U1 34 
6U1 H6  H6  H 0 1 N N N 51.920 106.731 34.281 -3.275 0.880  -1.055 H6  6U1 35 
6U1 H7  H7  H 0 1 N N N 52.529 103.284 33.127 -1.518 2.144  0.041  H7  6U1 36 
6U1 H8  H8  H 0 1 N N N 53.288 104.878 33.461 -1.268 2.020  1.799  H8  6U1 37 
6U1 H9  H9  H 0 1 N N N 51.966 98.239  27.891 6.625  3.707  -0.105 H9  6U1 38 
6U1 H10 H10 H 0 1 N N N 50.758 108.234 35.263 -5.261 -0.627 -1.879 H10 6U1 39 
6U1 H11 H11 H 0 1 N N N 48.326 105.724 36.355 -6.274 -0.903 1.420  H11 6U1 40 
6U1 H12 H12 H 0 1 N N N 51.975 102.965 31.077 1.095  1.713  0.540  H12 6U1 41 
6U1 H13 H13 H 0 1 N N N 50.611 105.329 26.290 3.700  -3.148 -0.180 H13 6U1 42 
6U1 H14 H14 H 0 1 N N N 50.018 103.764 24.709 5.970  -2.928 -0.474 H14 6U1 43 
6U1 H24 H15 H 0 1 N N N 49.992 101.544 23.431 8.287  -1.901 -0.724 H24 6U1 44 
6U1 H15 H16 H 0 1 N N N 51.595 100.633 28.448 4.785  2.044  0.038  H15 6U1 45 
6U1 H16 H17 H 0 1 N N N 51.479 97.455  25.608 8.927  2.934  -0.486 H16 6U1 46 
# 
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 
6U1 N23 C22 SING Y N 1  
6U1 N23 C25 SING Y N 2  
6U1 N30 C25 DOUB Y N 3  
6U1 N30 C29 SING Y N 4  
6U1 C22 C21 DOUB Y N 5  
6U1 C25 C26 SING Y N 6  
6U1 C29 C28 DOUB Y N 7  
6U1 C21 C26 SING Y N 8  
6U1 C21 C18 SING N N 9  
6U1 C26 C27 DOUB Y N 10 
6U1 C28 C27 SING Y N 11 
6U1 C19 C18 DOUB Y N 12 
6U1 C19 S20 SING Y N 13 
6U1 C18 N17 SING Y N 14 
6U1 N17 C16 DOUB Y N 15 
6U1 S20 C16 SING Y N 16 
6U1 C16 N15 SING N N 17 
6U1 N15 C13 SING N N 18 
6U1 O14 C13 DOUB N N 19 
6U1 C13 C12 SING N N 20 
6U1 C12 C10 SING N N 21 
6U1 C10 C9  DOUB Y N 22 
6U1 C10 C11 SING Y N 23 
6U1 C9  C8  SING Y N 24 
6U1 C11 C6  DOUB Y N 25 
6U1 C8  C7  DOUB Y N 26 
6U1 C6  C7  SING Y N 27 
6U1 C6  N5  SING N N 28 
6U1 N5  S2  SING N N 29 
6U1 S2  O4  DOUB N N 30 
6U1 S2  C1  SING N N 31 
6U1 S2  O3  DOUB N N 32 
6U1 C1  H1  SING N N 33 
6U1 C1  H2  SING N N 34 
6U1 C1  H3  SING N N 35 
6U1 C8  H4  SING N N 36 
6U1 C9  H5  SING N N 37 
6U1 C11 H6  SING N N 38 
6U1 C12 H7  SING N N 39 
6U1 C12 H8  SING N N 40 
6U1 C28 H9  SING N N 41 
6U1 N5  H10 SING N N 42 
6U1 C7  H11 SING N N 43 
6U1 N15 H12 SING N N 44 
6U1 C19 H13 SING N N 45 
6U1 C22 H14 SING N N 46 
6U1 N23 H24 SING N N 47 
6U1 C27 H15 SING N N 48 
6U1 C29 H16 SING N N 49 
# 
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 
6U1 InChI            InChI                1.03  "InChI=1S/C19H17N5O3S2/c1-29(26,27)24-13-5-2-4-12(8-13)9-17(25)23-19-22-16(11-28-19)15-10-21-18-14(15)6-3-7-20-18/h2-8,10-11,24H,9H2,1H3,(H,20,21)(H,22,23,25)" 
6U1 InChIKey         InChI                1.03  HIUHVDROHDSKTC-UHFFFAOYSA-N                                                                                                                                     
6U1 SMILES_CANONICAL CACTVS               3.385 "C[S](=O)(=O)Nc1cccc(CC(=O)Nc2scc(n2)c3c[nH]c4ncccc34)c1"                                                                                                       
6U1 SMILES           CACTVS               3.385 "C[S](=O)(=O)Nc1cccc(CC(=O)Nc2scc(n2)c3c[nH]c4ncccc34)c1"                                                                                                       
6U1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CS(=O)(=O)Nc1cccc(c1)CC(=O)Nc2nc(cs2)c3c[nH]c4c3cccn4"                                                                                                         
6U1 SMILES           "OpenEye OEToolkits" 2.0.5 "CS(=O)(=O)Nc1cccc(c1)CC(=O)Nc2nc(cs2)c3c[nH]c4c3cccn4"                                                                                                         
# 
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 
6U1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "2-[3-(methylsulfonylamino)phenyl]-~{N}-[4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-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 
6U1 "Create component" 2016-06-23 RCSB 
6U1 "Initial release"  2017-06-28 RCSB 
# 
