data_ZRU
# 
_chem_comp.id                                    ZRU 
_chem_comp.name                                  "(8S)-N-cyclopropyl-5-[(2-methoxypyridin-3-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H19 N7 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-03-28 
_chem_comp.pdbx_modified_date                    2023-07-21 
_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                        353.378 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZRU 
_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        8S98 
_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 
ZRU C1  C1  C 0 1 N N N -41.110 -77.377 -0.980 -5.979 1.717  -0.861 C1  ZRU 1  
ZRU C3  C2  C 0 1 Y N N -39.322 -77.308 -2.607 -3.737 1.581  -0.087 C3  ZRU 2  
ZRU C5  C3  C 0 1 Y N N -38.934 -75.414 -3.962 -2.708 3.578  0.438  C5  ZRU 3  
ZRU C6  C4  C 0 1 Y N N -38.002 -76.114 -4.731 -1.541 2.934  0.797  C6  ZRU 4  
ZRU C7  C5  C 0 1 Y N N -37.727 -77.460 -4.401 -1.472 1.551  0.704  C7  ZRU 5  
ZRU C8  C6  C 0 1 Y N N -38.353 -78.053 -3.331 -2.591 0.861  0.254  C8  ZRU 6  
ZRU C11 C7  C 0 1 Y N N -37.163 -81.483 -2.724 -1.336 -2.607 0.112  C11 ZRU 7  
ZRU C12 C8  C 0 1 Y N N -35.980 -82.266 -2.836 -0.134 -3.254 0.057  C12 ZRU 8  
ZRU N13 N1  N 0 1 N N N -35.932 -83.571 -2.507 -0.080 -4.630 0.066  N13 ZRU 9  
ZRU C17 C9  C 0 1 Y N N -32.824 -81.173 -3.782 3.112  -1.812 -0.119 C17 ZRU 10 
ZRU C18 C10 C 0 1 Y N N -33.543 -80.026 -3.889 2.276  -0.678 -0.086 C18 ZRU 11 
ZRU C19 C11 C 0 1 Y N N -34.804 -80.330 -3.535 0.950  -1.149 -0.016 C19 ZRU 12 
ZRU C21 C12 C 0 1 N N N -33.065 -78.789 -4.265 2.702  0.722  -0.118 C21 ZRU 13 
ZRU C24 C13 C 0 1 N N N -33.761 -76.413 -4.664 4.441  2.426  -0.219 C24 ZRU 14 
ZRU C25 C14 C 0 1 N N N -34.323 -75.420 -3.671 5.633  2.821  0.655  C25 ZRU 15 
ZRU C26 C15 C 0 1 N N N -32.855 -75.771 -3.713 5.793  2.737  -0.864 C26 ZRU 16 
ZRU N23 N2  N 0 1 N N N -34.019 -77.797 -4.264 4.014  1.025  -0.187 N23 ZRU 17 
ZRU O22 O1  O 0 1 N N N -31.867 -78.605 -4.607 1.873  1.612  -0.083 O22 ZRU 18 
ZRU N20 N3  N 0 1 Y N N -35.908 -79.590 -3.465 -0.226 -0.523 0.032  N20 ZRU 19 
ZRU N16 N4  N 0 1 Y N N -33.627 -82.179 -3.342 2.367  -2.882 -0.072 N16 ZRU 20 
ZRU N15 N5  N 0 1 Y N N -34.874 -81.656 -3.228 1.019  -2.514 -0.008 N15 ZRU 21 
ZRU C14 C16 C 0 1 N N N -36.858 -84.064 -1.453 -1.318 -5.411 0.134  C14 ZRU 22 
ZRU C10 C17 C 0 1 Y N N -37.106 -80.118 -3.099 -1.360 -1.206 0.095  C10 ZRU 23 
ZRU N9  N6  N 0 1 N N N -38.224 -79.366 -2.964 -2.569 -0.534 0.143  N9  ZRU 24 
ZRU N4  N7  N 0 1 Y N N -39.601 -76.038 -2.918 -3.757 2.898  0.013  N4  ZRU 25 
ZRU O2  O2  O 0 1 N N N -39.922 -77.928 -1.572 -4.839 0.923  -0.529 O2  ZRU 26 
ZRU H1  H1  H 0 1 N N N -41.444 -78.025 -0.156 -6.787 1.068  -1.200 H1  ZRU 27 
ZRU H2  H2  H 0 1 N N N -40.893 -76.371 -0.591 -6.304 2.272  0.019  H2  ZRU 28 
ZRU H3  H3  H 0 1 N N N -41.903 -77.313 -1.740 -5.717 2.415  -1.656 H3  ZRU 29 
ZRU H4  H4  H 0 1 N N N -39.138 -74.376 -4.182 -2.764 4.655  0.506  H4  ZRU 30 
ZRU H5  H5  H 0 1 N N N -37.502 -75.637 -5.561 -0.690 3.500  1.144  H5  ZRU 31 
ZRU H6  H6  H 0 1 N N N -37.022 -78.025 -4.992 -0.571 1.023  0.979  H6  ZRU 32 
ZRU H7  H7  H 0 1 N N N -38.082 -81.919 -2.362 -2.257 -3.169 0.163  H7  ZRU 33 
ZRU H8  H8  H 0 1 N N N -36.123 -84.094 -3.338 0.777  -5.083 0.027  H8  ZRU 34 
ZRU H9  H9  H 0 1 N N N -31.773 -81.272 -4.012 4.190  -1.797 -0.174 H9  ZRU 35 
ZRU H10 H10 H 0 1 N N N -33.727 -76.143 -5.730 3.643  3.158  -0.344 H10 ZRU 36 
ZRU H11 H11 H 0 1 N N N -34.668 -74.431 -4.008 5.619  3.814  1.106  H11 ZRU 37 
ZRU H12 H12 H 0 1 N N N -34.953 -75.764 -2.837 6.099  2.039  1.255  H12 ZRU 38 
ZRU H13 H13 H 0 1 N N N -32.410 -76.361 -2.898 6.365  1.900  -1.264 H13 ZRU 39 
ZRU H14 H14 H 0 1 N N N -32.125 -75.029 -4.069 5.885  3.674  -1.413 H14 ZRU 40 
ZRU H15 H15 H 0 1 N N N -34.945 -78.036 -3.972 4.675  0.315  -0.215 H15 ZRU 41 
ZRU H16 H16 H 0 1 N N N -36.699 -85.141 -1.299 -1.077 -6.474 0.132  H16 ZRU 42 
ZRU H17 H17 H 0 1 N N N -36.663 -83.527 -0.513 -1.854 -5.162 1.050  H17 ZRU 43 
ZRU H18 H18 H 0 1 N N N -37.898 -83.888 -1.767 -1.943 -5.177 -0.727 H18 ZRU 44 
ZRU H19 H19 H 0 1 N N N -39.025 -79.808 -2.561 -3.402 -1.031 0.100  H19 ZRU 45 
# 
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 
ZRU C6  C7  DOUB Y N 1  
ZRU C6  C5  SING Y N 2  
ZRU C24 N23 SING N N 3  
ZRU C24 C26 SING N N 4  
ZRU C24 C25 SING N N 5  
ZRU O22 C21 DOUB N N 6  
ZRU C7  C8  SING Y N 7  
ZRU C21 N23 SING N N 8  
ZRU C21 C18 SING N N 9  
ZRU C5  N4  DOUB Y N 10 
ZRU C18 C17 SING Y N 11 
ZRU C18 C19 DOUB Y N 12 
ZRU C17 N16 DOUB Y N 13 
ZRU C26 C25 SING N N 14 
ZRU C19 N20 SING Y N 15 
ZRU C19 N15 SING Y N 16 
ZRU N20 C10 DOUB Y N 17 
ZRU N16 N15 SING Y N 18 
ZRU C8  N9  SING N N 19 
ZRU C8  C3  DOUB Y N 20 
ZRU N15 C12 SING Y N 21 
ZRU C10 N9  SING N N 22 
ZRU C10 C11 SING Y N 23 
ZRU N4  C3  SING Y N 24 
ZRU C12 C11 DOUB Y N 25 
ZRU C12 N13 SING N N 26 
ZRU C3  O2  SING N N 27 
ZRU N13 C14 SING N N 28 
ZRU O2  C1  SING N N 29 
ZRU C1  H1  SING N N 30 
ZRU C1  H2  SING N N 31 
ZRU C1  H3  SING N N 32 
ZRU C5  H4  SING N N 33 
ZRU C6  H5  SING N N 34 
ZRU C7  H6  SING N N 35 
ZRU C11 H7  SING N N 36 
ZRU N13 H8  SING N N 37 
ZRU C17 H9  SING N N 38 
ZRU C24 H10 SING N N 39 
ZRU C25 H11 SING N N 40 
ZRU C25 H12 SING N N 41 
ZRU C26 H13 SING N N 42 
ZRU C26 H14 SING N N 43 
ZRU N23 H15 SING N N 44 
ZRU C14 H16 SING N N 45 
ZRU C14 H17 SING N N 46 
ZRU C14 H18 SING N N 47 
ZRU N9  H19 SING N N 48 
# 
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 
ZRU SMILES           ACDLabs              12.01 "COc1ncccc1Nc1cc(NC)n2ncc(c2n1)C(=O)NC1CC1"                                                                                                          
ZRU InChI            InChI                1.06  "InChI=1S/C17H19N7O2/c1-18-14-8-13(22-12-4-3-7-19-17(12)26-2)23-15-11(9-20-24(14)15)16(25)21-10-5-6-10/h3-4,7-10,18H,5-6H2,1-2H3,(H,21,25)(H,22,23)" 
ZRU InChIKey         InChI                1.06  HANGACPWNQHVPZ-UHFFFAOYSA-N                                                                                                                          
ZRU SMILES_CANONICAL CACTVS               3.385 "CNc1cc(Nc2cccnc2OC)nc3n1ncc3C(=O)NC4CC4"                                                                                                            
ZRU SMILES           CACTVS               3.385 "CNc1cc(Nc2cccnc2OC)nc3n1ncc3C(=O)NC4CC4"                                                                                                            
ZRU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNc1cc(nc2n1ncc2C(=O)NC3CC3)Nc4cccnc4OC"                                                                                                            
ZRU SMILES           "OpenEye OEToolkits" 2.0.7 "CNc1cc(nc2n1ncc2C(=O)NC3CC3)Nc4cccnc4OC"                                                                                                            
# 
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 
ZRU "SYSTEMATIC NAME" ACDLabs              12.01 "(8S)-N-cyclopropyl-5-[(2-methoxypyridin-3-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide" 
ZRU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-cyclopropyl-5-[(2-methoxypyridin-3-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-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 
ZRU "Create component" 2023-03-28 RCSB 
ZRU "Initial release"  2023-07-26 RCSB 
# 
