data_ZQ6
# 
_chem_comp.id                                    ZQ6 
_chem_comp.name                                  "(3~{R},4~{R})-4-[[[7-[(2-methoxyphenyl)methylamino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H32 N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-06-30 
_chem_comp.pdbx_modified_date                    2024-03-15 
_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                        424.539 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZQ6 
_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        8PLZ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
ZQ6 C13 C1  C 0 1 Y N N N N N 129.376 109.216 98.212  -1.054 0.004  0.240  C13 ZQ6 1  
ZQ6 C15 C2  C 0 1 N N N N N N 129.148 108.252 100.510 -3.477 0.472  0.182  C15 ZQ6 2  
ZQ6 C17 C3  C 0 1 N N N N N N 130.258 109.763 102.155 -4.194 2.585  -0.945 C17 ZQ6 3  
ZQ6 C20 C4  C 0 1 N N N N N N 127.806 111.461 102.268 -6.801 2.408  0.305  C20 ZQ6 4  
ZQ6 C21 C5  C 0 1 N N R N N N 128.062 110.411 101.185 -5.868 1.196  0.279  C21 ZQ6 5  
ZQ6 C24 C6  C 0 1 Y N N N N N 127.510 109.329 96.789  -0.336 -2.189 0.032  C24 ZQ6 6  
ZQ6 C26 C7  C 0 1 Y N N N N N 126.156 109.739 95.035  0.981  -3.997 -0.104 C26 ZQ6 7  
ZQ6 C01 C8  C 0 1 N N N N N N 135.382 112.311 94.907  5.436  1.369  -2.873 C01 ZQ6 8  
ZQ6 C03 C9  C 0 1 Y N N N N N 133.213 113.076 95.363  5.183  1.512  -0.514 C03 ZQ6 9  
ZQ6 C04 C10 C 0 1 Y N N N N N 133.530 114.308 95.911  6.560  1.668  -0.433 C04 ZQ6 10 
ZQ6 C05 C11 C 0 1 Y N N N N N 132.678 114.899 96.827  7.164  1.826  0.799  C05 ZQ6 11 
ZQ6 C06 C12 C 0 1 Y N N N N N 131.507 114.260 97.197  6.399  1.829  1.951  C06 ZQ6 12 
ZQ6 C07 C13 C 0 1 Y N N N N N 131.190 113.029 96.648  5.028  1.673  1.873  C07 ZQ6 13 
ZQ6 C08 C14 C 0 1 Y N N N N N 132.041 112.435 95.731  4.418  1.515  0.643  C08 ZQ6 14 
ZQ6 C09 C15 C 0 1 N N N N N N 131.693 111.074 95.126  2.923  1.345  0.559  C09 ZQ6 15 
ZQ6 C11 C16 C 0 1 Y N N N N N 129.509 110.232 96.046  1.286  -0.477 0.293  C11 ZQ6 16 
ZQ6 C12 C17 C 0 1 Y N N N N N 130.129 109.871 97.237  0.277  0.439  0.346  C12 ZQ6 17 
ZQ6 C16 C18 C 0 1 N N R N N N 128.932 109.289 101.682 -4.414 1.678  0.269  C16 ZQ6 18 
ZQ6 C18 C19 C 0 1 N N N N N N 130.157 111.082 102.931 -5.176 3.757  -0.883 C18 ZQ6 19 
ZQ6 C25 C20 C 0 1 Y N N N N N 126.174 109.170 96.300  -0.340 -3.569 -0.120 C25 ZQ6 20 
ZQ6 C29 C21 C 0 1 N N N N N N 124.978 108.518 96.989  -1.557 -4.443 -0.274 C29 ZQ6 21 
ZQ6 C30 C22 C 0 1 N N N N N N 124.067 109.557 97.638  -1.487 -5.185 -1.611 C30 ZQ6 22 
ZQ6 C31 C23 C 0 1 N N N N N N 125.361 107.416 97.973  -1.605 -5.458 0.870  C31 ZQ6 23 
ZQ6 N10 N1  N 0 1 N N N N N N 130.256 110.921 95.008  2.602  -0.075 0.394  N10 ZQ6 24 
ZQ6 N14 N2  N 0 1 N N N N N N 129.975 108.820 99.470  -2.088 0.924  0.292  N14 ZQ6 25 
ZQ6 N19 N3  N 0 1 N N N N N N 128.759 111.338 103.403 -6.552 3.244  -0.876 N19 ZQ6 26 
ZQ6 N23 N4  N 0 1 Y N N N N N 128.097 108.968 97.962  -1.322 -1.281 0.085  N23 ZQ6 27 
ZQ6 N27 N5  N 0 1 Y N N N N N 127.365 110.204 94.766  1.765  -2.956 0.050  N27 ZQ6 28 
ZQ6 N28 N6  N 0 1 Y N N N N N 128.195 109.942 95.867  0.975  -1.804 0.137  N28 ZQ6 29 
ZQ6 O02 O1  O 0 1 N N N N N N 134.075 112.481 94.436  4.585  1.362  -1.725 O02 ZQ6 30 
ZQ6 O22 O2  O 0 1 N N N N N N 126.814 109.869 100.759 -6.096 0.393  1.439  O22 ZQ6 31 
ZQ6 H1  H1  H 0 1 N N N N N N 128.171 107.979 100.085 -3.699 -0.221 0.994  H1  ZQ6 32 
ZQ6 H2  H2  H 0 1 N N N N N N 129.638 107.352 100.910 -3.620 -0.032 -0.774 H2  ZQ6 33 
ZQ6 H3  H3  H 0 1 N N N N N N 130.694 108.997 102.813 -3.173 2.965  -0.934 H3  ZQ6 34 
ZQ6 H4  H4  H 0 1 N N N N N N 130.912 109.914 101.284 -4.362 2.017  -1.860 H4  ZQ6 35 
ZQ6 H5  H5  H 0 1 N N N N N N 127.911 112.462 101.824 -7.837 2.069  0.298  H5  ZQ6 36 
ZQ6 H6  H6  H 0 1 N N N N N N 126.782 111.335 102.649 -6.616 2.990  1.208  H6  ZQ6 37 
ZQ6 H7  H7  H 0 1 N N N N N N 128.565 110.900 100.338 -6.062 0.606  -0.616 H7  ZQ6 38 
ZQ6 H8  H8  H 0 1 N N N N N N 125.299 109.793 94.380  1.310  -5.022 -0.201 H8  ZQ6 39 
ZQ6 H9  H9  H 0 1 N N N N N N 135.996 111.840 94.125  4.833  1.241  -3.772 H9  ZQ6 40 
ZQ6 H10 H10 H 0 1 N N N N N N 135.808 113.291 95.167  5.969  2.319  -2.925 H10 ZQ6 41 
ZQ6 H11 H11 H 0 1 N N N N N N 135.369 111.669 95.800  6.154  0.553  -2.798 H11 ZQ6 42 
ZQ6 H12 H12 H 0 1 N N N N N N 134.443 114.808 95.623  7.158  1.666  -1.332 H12 ZQ6 43 
ZQ6 H13 H13 H 0 1 N N N N N N 132.927 115.859 97.254  8.236  1.948  0.863  H13 ZQ6 44 
ZQ6 H14 H14 H 0 1 N N N N N N 130.842 114.721 97.912  6.874  1.952  2.913  H14 ZQ6 45 
ZQ6 H15 H15 H 0 1 N N N N N N 130.276 112.530 96.936  4.432  1.675  2.774  H15 ZQ6 46 
ZQ6 H16 H16 H 0 1 N N N N N N 132.089 110.278 95.774  2.463  1.717  1.474  H16 ZQ6 47 
ZQ6 H17 H17 H 0 1 N N N N N N 132.148 110.995 94.128  2.541  1.905  -0.294 H17 ZQ6 48 
ZQ6 H18 H18 H 0 1 N N N N N N 131.173 110.093 97.404  0.499  1.489  0.467  H18 ZQ6 49 
ZQ6 H19 H19 H 0 1 N N N N N N 128.416 108.772 102.505 -4.207 2.234  1.183  H19 ZQ6 50 
ZQ6 H20 H20 H 0 1 N N N N N N 130.825 111.035 103.803 -4.999 4.333  0.025  H20 ZQ6 51 
ZQ6 H21 H21 H 0 1 N N N N N N 130.469 111.907 102.274 -5.032 4.398  -1.754 H21 ZQ6 52 
ZQ6 H22 H22 H 0 1 N N N N N N 124.386 108.036 96.197  -2.455 -3.825 -0.249 H22 ZQ6 53 
ZQ6 H23 H23 H 0 1 N N N N N N 123.219 109.051 98.123  -0.590 -5.803 -1.637 H23 ZQ6 54 
ZQ6 H24 H24 H 0 1 N N N N N N 124.635 110.123 98.391  -2.368 -5.817 -1.722 H24 ZQ6 55 
ZQ6 H25 H25 H 0 1 N N N N N N 123.690 110.246 96.868  -1.453 -4.462 -2.426 H25 ZQ6 56 
ZQ6 H26 H26 H 0 1 N N N N N N 124.451 106.996 98.427  -0.707 -6.077 0.844  H26 ZQ6 57 
ZQ6 H27 H27 H 0 1 N N N N N N 125.905 106.622 97.440  -1.655 -4.930 1.822  H27 ZQ6 58 
ZQ6 H28 H28 H 0 1 N N N N N N 126.004 107.835 98.761  -2.485 -6.091 0.758  H28 ZQ6 59 
ZQ6 H29 H29 H 0 1 N N N N N N 129.873 111.842 94.940  3.314  -0.732 0.355  H29 ZQ6 60 
ZQ6 H30 H30 H 0 1 N N N N N N 130.678 108.142 99.256  -1.892 1.868  0.401  H30 ZQ6 61 
ZQ6 H31 H31 H 0 1 N N N N N N 128.746 112.188 103.930 -6.754 2.739  -1.726 H31 ZQ6 62 
ZQ6 H33 H33 H 0 1 N N N N N N 126.256 110.569 100.443 -6.998 0.054  1.511  H33 ZQ6 63 
# 
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 
ZQ6 O02 C01 SING N N 1  
ZQ6 O02 C03 SING N N 2  
ZQ6 N27 C26 DOUB Y N 3  
ZQ6 N27 N28 SING Y N 4  
ZQ6 N10 C09 SING N N 5  
ZQ6 N10 C11 SING N N 6  
ZQ6 C26 C25 SING Y N 7  
ZQ6 C09 C08 SING N N 8  
ZQ6 C03 C08 DOUB Y N 9  
ZQ6 C03 C04 SING Y N 10 
ZQ6 C08 C07 SING Y N 11 
ZQ6 N28 C11 SING Y N 12 
ZQ6 N28 C24 SING Y N 13 
ZQ6 C04 C05 DOUB Y N 14 
ZQ6 C11 C12 DOUB Y N 15 
ZQ6 C25 C24 DOUB Y N 16 
ZQ6 C25 C29 SING N N 17 
ZQ6 C07 C06 DOUB Y N 18 
ZQ6 C24 N23 SING Y N 19 
ZQ6 C05 C06 SING Y N 20 
ZQ6 C29 C30 SING N N 21 
ZQ6 C29 C31 SING N N 22 
ZQ6 C12 C13 SING Y N 23 
ZQ6 N23 C13 DOUB Y N 24 
ZQ6 C13 N14 SING N N 25 
ZQ6 N14 C15 SING N N 26 
ZQ6 C15 C16 SING N N 27 
ZQ6 O22 C21 SING N N 28 
ZQ6 C21 C16 SING N N 29 
ZQ6 C21 C20 SING N N 30 
ZQ6 C16 C17 SING N N 31 
ZQ6 C17 C18 SING N N 32 
ZQ6 C20 N19 SING N N 33 
ZQ6 C18 N19 SING N N 34 
ZQ6 C15 H1  SING N N 35 
ZQ6 C15 H2  SING N N 36 
ZQ6 C17 H3  SING N N 37 
ZQ6 C17 H4  SING N N 38 
ZQ6 C20 H5  SING N N 39 
ZQ6 C20 H6  SING N N 40 
ZQ6 C21 H7  SING N N 41 
ZQ6 C26 H8  SING N N 42 
ZQ6 C01 H9  SING N N 43 
ZQ6 C01 H10 SING N N 44 
ZQ6 C01 H11 SING N N 45 
ZQ6 C04 H12 SING N N 46 
ZQ6 C05 H13 SING N N 47 
ZQ6 C06 H14 SING N N 48 
ZQ6 C07 H15 SING N N 49 
ZQ6 C09 H16 SING N N 50 
ZQ6 C09 H17 SING N N 51 
ZQ6 C12 H18 SING N N 52 
ZQ6 C16 H19 SING N N 53 
ZQ6 C18 H20 SING N N 54 
ZQ6 C18 H21 SING N N 55 
ZQ6 C29 H22 SING N N 56 
ZQ6 C30 H23 SING N N 57 
ZQ6 C30 H24 SING N N 58 
ZQ6 C30 H25 SING N N 59 
ZQ6 C31 H26 SING N N 60 
ZQ6 C31 H27 SING N N 61 
ZQ6 C31 H28 SING N N 62 
ZQ6 N10 H29 SING N N 63 
ZQ6 N14 H30 SING N N 64 
ZQ6 N19 H31 SING N N 65 
ZQ6 O22 H33 SING N N 66 
# 
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 
ZQ6 InChI            InChI                1.06  "InChI=1S/C23H32N6O2/c1-15(2)18-13-27-29-22(26-12-17-6-4-5-7-20(17)31-3)10-21(28-23(18)29)25-11-16-8-9-24-14-19(16)30/h4-7,10,13,15-16,19,24,26,30H,8-9,11-12,14H2,1-3H3,(H,25,28)/t16-,19+/m1/s1" 
ZQ6 InChIKey         InChI                1.06  RYZYAFQBJREEFR-APWZRJJASA-N                                                                                                                                                                        
ZQ6 SMILES_CANONICAL CACTVS               3.385 "COc1ccccc1CNc2cc(NC[C@H]3CCNC[C@@H]3O)nc4n2ncc4C(C)C"                                                                                                                                             
ZQ6 SMILES           CACTVS               3.385 "COc1ccccc1CNc2cc(NC[CH]3CCNC[CH]3O)nc4n2ncc4C(C)C"                                                                                                                                                
ZQ6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)c1cnn2c1nc(cc2NCc3ccccc3OC)NC[C@H]4CCNC[C@@H]4O"                                                                                                                                             
ZQ6 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)c1cnn2c1nc(cc2NCc3ccccc3OC)NCC4CCNCC4O"                                                                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           ZQ6 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(3~{R},4~{R})-4-[[[7-[(2-methoxyphenyl)methylamino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ZQ6 "Create component" 2023-06-30 PDBE 
ZQ6 "Initial release"  2024-03-20 RCSB 
# 
