data_JYU
# 
_chem_comp.id                                    JYU 
_chem_comp.name                                  "N-(1-tert-butyl-3-methyl-1H-pyrazol-5-yl)-1-phenyl-3-{[(pyridin-2-yl)oxy]methyl}-1H-thieno[2,3-c]pyrazole-5-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H26 N6 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-02-02 
_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                        486.589 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JYU 
_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        5SJA 
_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 
JYU C10 C1  C 0 1 Y N N 95.626  -8.419  12.077 0.527  -0.765 0.476  C10 JYU 1  
JYU C15 C2  C 0 1 Y N N 100.702 -4.455  11.341 -5.702 -3.006 0.142  C15 JYU 2  
JYU C16 C3  C 0 1 N N N 98.154  -4.718  8.818  -5.948 0.567  -0.330 C16 JYU 3  
JYU C17 C4  C 0 1 Y N N 91.977  -8.885  15.145 2.144  3.701  0.058  C17 JYU 4  
JYU C18 C5  C 0 1 N N N 94.036  -11.414 11.473 3.916  -0.864 0.813  C18 JYU 5  
JYU C20 C6  C 0 1 Y N N 96.062  -12.233 10.483 5.199  -2.448 -0.405 C20 JYU 6  
JYU C23 C7  C 0 1 N N N 102.008 -3.872  11.785 -6.237 -4.410 0.265  C23 JYU 7  
JYU C24 C8  C 0 1 N N N 97.451  -6.041  8.531  -7.468 0.649  -0.490 C24 JYU 8  
JYU C25 C9  C 0 1 N N N 97.118  -3.612  9.014  -5.273 1.098  -1.596 C25 JYU 9  
JYU C26 C10 C 0 1 N N N 99.063  -4.368  7.641  -5.515 1.409  0.872  C26 JYU 10 
JYU C27 C11 C 0 1 Y N N 95.996  -13.383 8.532  6.439  -3.942 0.843  C27 JYU 11 
JYU C28 C12 C 0 1 Y N N 97.433  -12.453 10.645 5.649  -3.012 -1.592 C28 JYU 12 
JYU C1  C13 C 0 1 Y N N 93.901  -8.431  13.614 1.085  1.478  0.242  C1  JYU 13 
JYU C2  C14 C 0 1 Y N N 94.505  -9.135  12.596 1.551  0.191  0.452  C2  JYU 14 
JYU N3  N1  N 0 1 Y N N 92.844  -9.169  14.049 2.173  2.312  0.239  N3  JYU 15 
JYU C4  C15 C 0 1 Y N N 98.807  -5.567  11.216 -4.288 -1.283 0.066  C4  JYU 16 
JYU N5  N2  N 0 1 Y N N 92.731  -10.373 13.371 3.315  1.534  0.448  N5  JYU 17 
JYU N6  N3  N 0 1 Y N N 98.992  -4.856  10.066 -5.555 -0.828 -0.115 N6  JYU 18 
JYU S7  S1  S 0 1 Y N N 94.647  -6.875  13.916 -0.665 1.458  0.073  S7  JYU 19 
JYU C8  C16 C 0 1 Y N N 93.723  -10.349 12.484 2.973  0.288  0.575  C8  JYU 20 
JYU C9  C17 C 0 1 Y N N 95.833  -7.206  12.684 -0.711 -0.284 0.290  C9  JYU 21 
JYU N11 N4  N 0 1 Y N N 100.193 -4.143  10.154 -6.418 -1.930 -0.061 N11 JYU 22 
JYU C12 C18 C 0 1 Y N N 99.884  -5.348  12.037 -4.359 -2.633 0.230  C12 JYU 23 
JYU N13 N5  N 0 1 N N N 97.741  -6.381  11.452 -3.129 -0.511 0.082  N13 JYU 24 
JYU C14 C19 C 0 1 N N N 96.846  -6.156  12.465 -1.930 -1.097 0.274  C14 JYU 25 
JYU N19 N6  N 0 1 Y N N 95.338  -12.678 9.467  5.604  -2.923 0.762  N19 JYU 26 
JYU O21 O1  O 0 1 N N N 96.841  -5.128  13.139 -1.861 -2.302 0.433  O21 JYU 27 
JYU O22 O2  O 0 1 N N N 95.471  -11.494 11.455 4.341  -1.398 -0.442 O22 JYU 28 
JYU C29 C20 C 0 1 Y N N 91.220  -9.903  15.712 3.045  4.510  0.738  C29 JYU 29 
JYU C30 C21 C 0 1 Y N N 92.032  -7.636  15.756 1.219  4.270  -0.807 C30 JYU 30 
JYU C31 C22 C 0 1 Y N N 97.348  -13.668 8.589  6.921  -4.554 -0.297 C31 JYU 31 
JYU C32 C23 C 0 1 Y N N 98.066  -13.198 9.667  6.524  -4.082 -1.541 C32 JYU 32 
JYU C33 C24 C 0 1 Y N N 90.446  -9.635  16.828 3.018  5.878  0.553  C33 JYU 33 
JYU C34 C25 C 0 1 Y N N 91.254  -7.381  16.866 1.198  5.640  -0.988 C34 JYU 34 
JYU C35 C26 C 0 1 Y N N 90.464  -8.379  17.407 2.095  6.443  -0.309 C35 JYU 35 
JYU H36 H1  H 0 1 N N N 96.252  -8.796  11.282 0.722  -1.816 0.629  H36 JYU 36 
JYU H39 H2  H 0 1 N N N 93.598  -12.377 11.776 4.783  -0.513 1.372  H39 JYU 37 
JYU H40 H3  H 0 1 N N N 93.651  -11.132 10.482 3.405  -1.639 1.385  H40 JYU 38 
JYU H42 H4  H 0 1 N N N 102.400 -3.209  11.000 -6.268 -4.875 -0.720 H42 JYU 39 
JYU H43 H5  H 0 1 N N N 101.857 -3.296  12.710 -5.587 -4.990 0.920  H43 JYU 40 
JYU H41 H6  H 0 1 N N N 102.727 -4.683  11.972 -7.242 -4.380 0.685  H41 JYU 41 
JYU H45 H7  H 0 1 N N N 96.840  -5.942  7.622  -7.776 0.049  -1.345 H45 JYU 42 
JYU H46 H8  H 0 1 N N N 98.202  -6.831  8.384  -7.949 0.270  0.412  H46 JYU 43 
JYU H44 H9  H 0 1 N N N 96.804  -6.304  9.381  -7.760 1.687  -0.649 H44 JYU 44 
JYU H49 H10 H 0 1 N N N 96.509  -3.514  8.103  -4.190 1.039  -1.482 H49 JYU 45 
JYU H48 H11 H 0 1 N N N 96.468  -3.865  9.864  -5.581 0.498  -2.452 H48 JYU 46 
JYU H47 H12 H 0 1 N N N 97.631  -2.660  9.216  -5.565 2.136  -1.755 H47 JYU 47 
JYU H51 H13 H 0 1 N N N 98.458  -4.266  6.728  -5.808 2.447  0.712  H51 JYU 48 
JYU H50 H14 H 0 1 N N N 99.580  -3.419  7.847  -5.996 1.030  1.773  H50 JYU 49 
JYU H52 H15 H 0 1 N N N 99.806  -5.167  7.501  -4.433 1.350  0.985  H52 JYU 50 
JYU H53 H16 H 0 1 N N N 95.435  -13.749 7.685  6.745  -4.304 1.813  H53 JYU 51 
JYU H54 H17 H 0 1 N N N 97.972  -12.060 11.494 5.319  -2.620 -2.543 H54 JYU 52 
JYU H37 H18 H 0 1 N N N 100.062 -5.775  13.013 -3.524 -3.298 0.396  H37 JYU 53 
JYU H38 H19 H 0 1 N N N 97.606  -7.176  10.861 -3.184 0.449  -0.045 H38 JYU 54 
JYU H55 H20 H 0 1 N N N 91.235  -10.895 15.286 3.765  4.069  1.412  H55 JYU 55 
JYU H56 H21 H 0 1 N N N 92.682  -6.869  15.362 0.518  3.644  -1.338 H56 JYU 56 
JYU H57 H22 H 0 1 N N N 97.828  -14.243 7.811  7.601  -5.390 -0.221 H57 JYU 57 
JYU H58 H23 H 0 1 N N N 99.122  -13.411 9.748  6.890  -4.541 -2.448 H58 JYU 58 
JYU H59 H24 H 0 1 N N N 89.824  -10.411 17.249 3.718  6.508  1.082  H59 JYU 59 
JYU H60 H25 H 0 1 N N N 91.262  -6.398  17.314 0.479  6.083  -1.661 H60 JYU 60 
JYU H61 H26 H 0 1 N N N 89.862  -8.178  18.281 2.076  7.513  -0.451 H61 JYU 61 
# 
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 
JYU C1  C2  DOUB Y N 1  
JYU C1  N3  SING Y N 2  
JYU C1  S7  SING Y N 3  
JYU C2  C10 SING Y N 4  
JYU C2  C8  SING Y N 5  
JYU N3  N5  SING Y N 6  
JYU N3  C17 SING N N 7  
JYU C4  N6  SING Y N 8  
JYU C4  C12 DOUB Y N 9  
JYU C4  N13 SING N N 10 
JYU N5  C8  DOUB Y N 11 
JYU N6  N11 SING Y N 12 
JYU N6  C16 SING N N 13 
JYU S7  C9  SING Y N 14 
JYU C8  C18 SING N N 15 
JYU C9  C10 DOUB Y N 16 
JYU C9  C14 SING N N 17 
JYU N11 C15 DOUB Y N 18 
JYU C12 C15 SING Y N 19 
JYU N13 C14 SING N N 20 
JYU C14 O21 DOUB N N 21 
JYU C15 C23 SING N N 22 
JYU C16 C25 SING N N 23 
JYU C16 C26 SING N N 24 
JYU C16 C24 SING N N 25 
JYU C17 C29 DOUB Y N 26 
JYU C17 C30 SING Y N 27 
JYU C18 O22 SING N N 28 
JYU N19 C20 DOUB Y N 29 
JYU N19 C27 SING Y N 30 
JYU C20 O22 SING N N 31 
JYU C20 C28 SING Y N 32 
JYU C27 C31 DOUB Y N 33 
JYU C28 C32 DOUB Y N 34 
JYU C29 C33 SING Y N 35 
JYU C30 C34 DOUB Y N 36 
JYU C31 C32 SING Y N 37 
JYU C33 C35 DOUB Y N 38 
JYU C34 C35 SING Y N 39 
JYU C10 H36 SING N N 40 
JYU C18 H39 SING N N 41 
JYU C18 H40 SING N N 42 
JYU C23 H42 SING N N 43 
JYU C23 H43 SING N N 44 
JYU C23 H41 SING N N 45 
JYU C24 H45 SING N N 46 
JYU C24 H46 SING N N 47 
JYU C24 H44 SING N N 48 
JYU C25 H49 SING N N 49 
JYU C25 H48 SING N N 50 
JYU C25 H47 SING N N 51 
JYU C26 H51 SING N N 52 
JYU C26 H50 SING N N 53 
JYU C26 H52 SING N N 54 
JYU C27 H53 SING N N 55 
JYU C28 H54 SING N N 56 
JYU C12 H37 SING N N 57 
JYU N13 H38 SING N N 58 
JYU C29 H55 SING N N 59 
JYU C30 H56 SING N N 60 
JYU C31 H57 SING N N 61 
JYU C32 H58 SING N N 62 
JYU C33 H59 SING N N 63 
JYU C34 H60 SING N N 64 
JYU C35 H61 SING N N 65 
# 
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 
JYU SMILES           ACDLabs              12.01 "CC(C)(C)n1nc(C)cc1NC(=O)c1cc2c(nn(c3ccccc3)c2s1)COc1ccccn1"                                                                                                       
JYU InChI            InChI                1.03  "InChI=1S/C26H26N6O2S/c1-17-14-22(32(29-17)26(2,3)4)28-24(33)21-15-19-20(16-34-23-12-8-9-13-27-23)30-31(25(19)35-21)18-10-6-5-7-11-18/h5-15H,16H2,1-4H3,(H,28,33)" 
JYU InChIKey         InChI                1.03  LSJMZKRQOHLGQC-UHFFFAOYSA-N                                                                                                                                        
JYU SMILES_CANONICAL CACTVS               3.385 "Cc1cc(NC(=O)c2sc3n(nc(COc4ccccn4)c3c2)c5ccccc5)n(n1)C(C)(C)C"                                                                                                     
JYU SMILES           CACTVS               3.385 "Cc1cc(NC(=O)c2sc3n(nc(COc4ccccn4)c3c2)c5ccccc5)n(n1)C(C)(C)C"                                                                                                     
JYU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(n(n1)C(C)(C)C)NC(=O)c2cc3c(nn(c3s2)c4ccccc4)COc5ccccn5"                                                                                                     
JYU SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(n(n1)C(C)(C)C)NC(=O)c2cc3c(nn(c3s2)c4ccccc4)COc5ccccn5"                                                                                                     
# 
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 
JYU "SYSTEMATIC NAME" ACDLabs              12.01 "N-(1-tert-butyl-3-methyl-1H-pyrazol-5-yl)-1-phenyl-3-{[(pyridin-2-yl)oxy]methyl}-1H-thieno[2,3-c]pyrazole-5-carboxamide" 
JYU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-(2-~{tert}-butyl-5-methyl-pyrazol-3-yl)-1-phenyl-3-(pyridin-2-yloxymethyl)thieno[2,3-c]pyrazole-5-carboxamide"      
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JYU "Create component" 2022-02-02 RCSB 
JYU "Initial release"  2022-10-12 RCSB 
# 
