data_JQU
# 
_chem_comp.id                                    JQU 
_chem_comp.name                                  "N-[3-methyl-1-(pyridin-2-yl)-1H-thieno[2,3-c]pyrazol-5-yl]benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H14 N4 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-02-01 
_chem_comp.pdbx_modified_date                    2022-10-07 
_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                        334.395 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JQU 
_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        5SIN 
_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 
JQU C6  C1  C 0 1 Y N N 95.717  -7.228  12.653 -0.856 0.954  0.016  C6  JQU 1  
JQU C7  C2  C 0 1 Y N N 93.585  -10.322 12.298 2.479  2.685  0.062  C7  JQU 2  
JQU C8  C3  C 0 1 Y N N 95.513  -8.380  12.029 -0.170 2.089  0.041  C8  JQU 3  
JQU C10 C4  C 0 1 N N N 96.837  -5.102  12.565 -2.855 -0.331 -0.020 C10 JQU 4  
JQU N12 N1  N 0 1 Y N N 91.954  -7.460  15.533 3.315  -1.739 0.473  N12 JQU 5  
JQU C15 C5  C 0 1 N N N 94.013  -11.314 11.200 2.564  4.189  0.088  C15 JQU 6  
JQU C17 C6  C 0 1 Y N N 91.335  -7.017  16.603 4.024  -2.852 0.474  C17 JQU 7  
JQU C20 C7  C 0 1 Y N N 90.432  -9.238  16.928 5.870  -1.696 -0.512 C20 JQU 8  
JQU C21 C8  C 0 1 Y N N 90.547  -7.903  17.328 5.316  -2.868 -0.014 C21 JQU 9  
JQU C22 C9  C 0 1 Y N N 99.308  -2.357  12.054 -6.338 -1.735 -0.066 C22 JQU 10 
JQU C24 C10 C 0 1 Y N N 100.446 -3.122  11.778 -7.095 -0.576 -0.048 C24 JQU 11 
JQU C1  C11 C 0 1 Y N N 93.701  -8.430  13.572 1.647  0.593  0.024  C1  JQU 12 
JQU N2  N2  N 0 1 Y N N 92.611  -9.189  13.972 3.021  0.551  0.025  N2  JQU 13 
JQU C3  C12 C 0 1 Y N N 94.345  -9.113  12.543 1.276  1.920  0.046  C3  JQU 14 
JQU N4  N3  N 0 1 Y N N 92.560  -10.361 13.173 3.492  1.867  0.049  N4  JQU 15 
JQU S5  S1  S 0 1 Y N N 94.480  -6.856  13.921 0.219  -0.432 0.003  S5  JQU 16 
JQU N9  N4  N 0 1 N N N 96.822  -6.442  12.348 -2.250 0.873  0.006  N9  JQU 17 
JQU C11 C13 C 0 1 Y N N 91.847  -8.744  15.085 3.808  -0.602 0.007  C11 JQU 18 
JQU O13 O1  O 0 1 N N N 95.878  -4.451  13.009 -2.187 -1.347 -0.035 O13 JQU 19 
JQU C14 C14 C 0 1 Y N N 98.104  -4.415  12.262 -4.331 -0.416 -0.030 C14 JQU 20 
JQU C16 C15 C 0 1 Y N N 91.127  -9.696  15.815 5.101  -0.546 -0.500 C16 JQU 21 
JQU C18 C16 C 0 1 Y N N 98.119  -3.007  12.327 -4.961 -1.662 -0.057 C18 JQU 22 
JQU C19 C17 C 0 1 Y N N 99.239  -5.210  11.997 -5.101 0.748  -0.023 C19 JQU 23 
JQU C23 C18 C 0 1 Y N N 100.415 -4.529  11.755 -6.477 0.661  -0.027 C23 JQU 24 
JQU H1  H1  H 0 1 N N N 96.139  -8.743  11.227 -0.645 3.059  0.056  H1  JQU 25 
JQU H2  H2  H 0 1 N N N 93.321  -12.169 11.188 2.582  4.534  1.121  H2  JQU 26 
JQU H3  H3  H 0 1 N N N 93.990  -10.811 10.222 3.474  4.510  -0.419 H3  JQU 27 
JQU H4  H4  H 0 1 N N N 95.033  -11.670 11.405 1.697  4.611  -0.421 H4  JQU 28 
JQU H5  H5  H 0 1 N N N 91.436  -5.987  16.913 3.589  -3.761 0.862  H5  JQU 29 
JQU H6  H6  H 0 1 N N N 89.801  -9.915  17.485 6.878  -1.683 -0.900 H6  JQU 30 
JQU H7  H7  H 0 1 N N N 90.020  -7.558  18.206 5.890  -3.783 -0.009 H7  JQU 31 
JQU H8  H8  H 0 1 N N N 99.357  -1.278  12.054 -6.827 -2.697 -0.083 H8  JQU 32 
JQU H9  H9  H 0 1 N N N 101.379 -2.617  11.576 -8.174 -0.639 -0.051 H9  JQU 33 
JQU H10 H10 H 0 1 N N N 97.632  -6.878  11.956 -2.783 1.684  0.019  H10 JQU 34 
JQU H11 H11 H 0 1 N N N 91.112  -10.737 15.527 5.500  0.383  -0.878 H11 JQU 35 
JQU H12 H12 H 0 1 N N N 97.228  -2.453  12.582 -4.371 -2.566 -0.070 H12 JQU 36 
JQU H13 H13 H 0 1 N N N 99.191  -6.289  11.984 -4.620 1.715  -0.011 H13 JQU 37 
JQU H14 H14 H 0 1 N N N 101.320 -5.081  11.546 -7.074 1.561  -0.022 H14 JQU 38 
# 
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 
JQU C1  C3  DOUB Y N 1  
JQU C1  N2  SING Y N 2  
JQU C1  S5  SING Y N 3  
JQU N2  N4  SING Y N 4  
JQU N2  C11 SING N N 5  
JQU C3  C7  SING Y N 6  
JQU C3  C8  SING Y N 7  
JQU N4  C7  DOUB Y N 8  
JQU S5  C6  SING Y N 9  
JQU C6  N9  SING N N 10 
JQU C6  C8  DOUB Y N 11 
JQU C7  C15 SING N N 12 
JQU N9  C10 SING N N 13 
JQU C10 O13 DOUB N N 14 
JQU C10 C14 SING N N 15 
JQU C11 N12 DOUB Y N 16 
JQU C11 C16 SING Y N 17 
JQU N12 C17 SING Y N 18 
JQU C14 C18 DOUB Y N 19 
JQU C14 C19 SING Y N 20 
JQU C16 C20 DOUB Y N 21 
JQU C17 C21 DOUB Y N 22 
JQU C18 C22 SING Y N 23 
JQU C19 C23 DOUB Y N 24 
JQU C20 C21 SING Y N 25 
JQU C22 C24 DOUB Y N 26 
JQU C23 C24 SING Y N 27 
JQU C8  H1  SING N N 28 
JQU C15 H2  SING N N 29 
JQU C15 H3  SING N N 30 
JQU C15 H4  SING N N 31 
JQU C17 H5  SING N N 32 
JQU C20 H6  SING N N 33 
JQU C21 H7  SING N N 34 
JQU C22 H8  SING N N 35 
JQU C24 H9  SING N N 36 
JQU N9  H10 SING N N 37 
JQU C16 H11 SING N N 38 
JQU C18 H12 SING N N 39 
JQU C19 H13 SING N N 40 
JQU C23 H14 SING N N 41 
# 
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 
JQU SMILES           ACDLabs              12.01 "O=C(Nc1cc2c(C)nn(c3ccccn3)c2s1)c1ccccc1"                                                                              
JQU InChI            InChI                1.03  "InChI=1S/C18H14N4OS/c1-12-14-11-16(20-17(23)13-7-3-2-4-8-13)24-18(14)22(21-12)15-9-5-6-10-19-15/h2-11H,1H3,(H,20,23)" 
JQU InChIKey         InChI                1.03  SDTFXLSMMOZWHK-UHFFFAOYSA-N                                                                                            
JQU SMILES_CANONICAL CACTVS               3.385 "Cc1nn(c2sc(NC(=O)c3ccccc3)cc12)c4ccccn4"                                                                              
JQU SMILES           CACTVS               3.385 "Cc1nn(c2sc(NC(=O)c3ccccc3)cc12)c4ccccn4"                                                                              
JQU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c2cc(sc2n(n1)c3ccccn3)NC(=O)c4ccccc4"                                                                              
JQU SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c2cc(sc2n(n1)c3ccccn3)NC(=O)c4ccccc4"                                                                              
# 
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 
JQU "SYSTEMATIC NAME" ACDLabs              12.01 "N-[3-methyl-1-(pyridin-2-yl)-1H-thieno[2,3-c]pyrazol-5-yl]benzamide" 
JQU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-(3-methyl-1-pyridin-2-yl-thieno[2,3-c]pyrazol-5-yl)benzamide"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JQU "Create component" 2022-02-01 RCSB 
JQU "Initial release"  2022-10-12 RCSB 
# 
