data_ZUO
# 
_chem_comp.id                                    ZUO 
_chem_comp.name                                  "(2M)-7-[(3R)-3-methylmorpholin-4-yl]-5-[(3S)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-3-yl)-3H-imidazo[4,5-b]pyridine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H25 N7 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-04-04 
_chem_comp.pdbx_modified_date                    2023-07-14 
_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                        383.448 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZUO 
_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        8SBJ 
_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 
ZUO C1  C1  C 0 1 N N S -0.135 6.250  20.803 -3.283 -2.422 -0.416 C1  ZUO 1  
ZUO C2  C2  C 0 1 N N N -0.726 4.861  20.785 -4.768 -2.771 -0.548 C2  ZUO 2  
ZUO C3  C3  C 0 1 N N N -0.435 4.689  18.464 -5.369 -0.663 0.418  C3  ZUO 3  
ZUO O1  O1  O 0 1 N N N 2.979  12.202 15.498 0.169  5.152  0.161  O1  ZUO 4  
ZUO C11 C4  C 0 1 Y N N 5.010  11.323 22.614 4.060  -1.602 -0.002 C11 ZUO 5  
ZUO C12 C5  C 0 1 Y N N 5.659  12.563 22.304 5.177  -0.742 0.015  C12 ZUO 6  
ZUO C13 C6  C 0 1 Y N N 6.369  12.863 23.433 6.285  -1.505 0.128  C13 ZUO 7  
ZUO C14 C7  C 0 1 N N N 1.577  10.557 16.602 -0.773 3.266  -1.018 C14 ZUO 8  
ZUO C15 C8  C 0 1 N N N 2.377  10.907 15.375 -0.282 4.713  -1.123 C15 ZUO 9  
ZUO C16 C9  C 0 1 N N N 3.860  12.229 16.648 1.224  4.353  0.705  C16 ZUO 10 
ZUO C17 C10 C 0 1 N N R 3.109  11.976 17.934 0.748  2.903  0.828  C17 ZUO 11 
ZUO C18 C11 C 0 1 N N N 2.085  13.065 18.228 -0.421 2.831  1.812  C18 ZUO 12 
ZUO N   N1  N 0 1 N N N 0.663  6.471  19.584 -3.118 -0.963 -0.498 N   ZUO 13 
ZUO C   C12 C 0 1 N N N -1.254 7.263  20.926 -2.758 -2.920 0.932  C   ZUO 14 
ZUO O   O2  O 0 1 N N N -1.362 4.525  19.530 -5.505 -2.086 0.468  O   ZUO 15 
ZUO C10 C13 C 0 1 Y N N 2.815  8.967  20.991 0.435  -1.271 -0.257 C10 ZUO 16 
ZUO C4  C14 C 0 1 N N N -0.021 6.126  18.331 -3.889 -0.292 0.558  C4  ZUO 17 
ZUO C5  C15 C 0 1 Y N N 1.466  7.658  19.693 -1.775 -0.609 -0.437 C5  ZUO 18 
ZUO C6  C16 C 0 1 Y N N 1.573  8.569  18.645 -1.420 0.735  -0.500 C6  ZUO 19 
ZUO C7  C17 C 0 1 Y N N 2.342  9.720  18.808 -0.081 1.090  -0.431 C7  ZUO 20 
ZUO C8  C18 C 0 1 Y N N 3.002  9.947  20.031 0.873  0.060  -0.308 C8  ZUO 21 
ZUO C9  C19 C 0 1 Y N N 4.128  10.555 21.744 2.645  -1.189 -0.118 C9  ZUO 22 
ZUO N1  N2  N 0 1 Y N N 3.830  10.942 20.521 2.225  0.048  -0.219 N1  ZUO 23 
ZUO N2  N3  N 0 1 Y N N 3.539  9.373  22.084 1.571  -2.043 -0.137 N2  ZUO 24 
ZUO N3  N4  N 0 1 Y N N 2.084  7.853  20.863 -0.859 -1.557 -0.320 N3  ZUO 25 
ZUO N4  N5  N 0 1 Y N N 6.149  11.884 24.322 5.898  -2.799 0.182  N4  ZUO 26 
ZUO N5  N6  N 0 1 Y N N 5.319  10.917 23.859 4.501  -2.841 0.099  N5  ZUO 27 
ZUO N6  N7  N 0 1 N N N 2.471  10.661 17.753 0.310  2.423  -0.491 N6  ZUO 28 
ZUO H   H1  H 0 1 N N N 0.519  6.342  21.683 -2.725 -2.897 -1.222 H   ZUO 29 
ZUO H6  H2  H 0 1 N N N -1.476 4.791  21.586 -5.129 -2.464 -1.529 H6  ZUO 30 
ZUO H5  H3  H 0 1 N N N 0.080  4.136  20.973 -4.900 -3.847 -0.431 H5  ZUO 31 
ZUO H7  H4  H 0 1 N N N -0.904 4.361  17.525 -5.747 -0.295 -0.536 H7  ZUO 32 
ZUO H8  H5  H 0 1 N N N 0.455  4.075  18.663 -5.937 -0.214 1.232  H8  ZUO 33 
ZUO H13 H6  H 0 1 N N N 5.600  13.131 21.387 5.151  0.335  -0.052 H13 ZUO 34 
ZUO H14 H7  H 0 1 N N N 6.994  13.731 23.582 7.302  -1.145 0.168  H14 ZUO 35 
ZUO H16 H8  H 0 1 N N N 0.736  11.257 16.715 -1.630 3.221  -0.347 H16 ZUO 36 
ZUO H17 H9  H 0 1 N N N 1.190  9.531  16.518 -1.065 2.908  -2.006 H17 ZUO 37 
ZUO H18 H10 H 0 1 N N N 1.711  10.903 14.500 -1.098 5.351  -1.460 H18 ZUO 38 
ZUO H19 H11 H 0 1 N N N 3.168  10.156 15.237 0.541  4.767  -1.836 H19 ZUO 39 
ZUO H21 H12 H 0 1 N N N 4.629  11.452 16.526 2.091  4.397  0.045  H21 ZUO 40 
ZUO H20 H13 H 0 1 N N N 4.342  13.216 16.705 1.496  4.732  1.690  H20 ZUO 41 
ZUO H1  H14 H 0 1 N N N 3.827  11.927 18.766 1.567  2.281  1.189  H1  ZUO 42 
ZUO H22 H15 H 0 1 N N N 1.566  12.837 19.171 -1.202 3.524  1.500  H22 ZUO 43 
ZUO H23 H16 H 0 1 N N N 2.597  14.035 18.317 -0.820 1.817  1.829  H23 ZUO 44 
ZUO H24 H17 H 0 1 N N N 1.353  13.110 17.408 -0.073 3.101  2.810  H24 ZUO 45 
ZUO H2  H18 H 0 1 N N N -1.827 7.068  21.845 -2.882 -4.001 0.993  H2  ZUO 46 
ZUO H3  H19 H 0 1 N N N -0.828 8.276  20.968 -1.702 -2.669 1.025  H3  ZUO 47 
ZUO H4  H20 H 0 1 N N N -1.920 7.181  20.054 -3.317 -2.444 1.738  H4  ZUO 48 
ZUO H10 H21 H 0 1 N N N 0.662  6.249  17.477 -3.774 0.788  0.463  H10 ZUO 49 
ZUO H9  H22 H 0 1 N N N -0.904 6.766  18.190 -3.524 -0.613 1.534  H9  ZUO 50 
ZUO H11 H23 H 0 1 N N N 1.063  8.385  17.711 -2.181 1.496  -0.595 H11 ZUO 51 
ZUO H12 H25 H 0 1 N N N 3.619  8.895  22.959 1.605  -3.010 -0.077 H12 ZUO 52 
ZUO H15 H26 H 0 1 N N N 6.556  11.868 25.235 6.487  -3.565 0.263  H15 ZUO 53 
# 
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 
ZUO C15 O1  SING N N 1  
ZUO C15 C14 SING N N 2  
ZUO O1  C16 SING N N 3  
ZUO C14 N6  SING N N 4  
ZUO C16 C17 SING N N 5  
ZUO N6  C17 SING N N 6  
ZUO N6  C7  SING N N 7  
ZUO C17 C18 SING N N 8  
ZUO C4  C3  SING N N 9  
ZUO C4  N   SING N N 10 
ZUO C3  O   SING N N 11 
ZUO C6  C7  DOUB Y N 12 
ZUO C6  C5  SING Y N 13 
ZUO C7  C8  SING Y N 14 
ZUO O   C2  SING N N 15 
ZUO N   C5  SING N N 16 
ZUO N   C1  SING N N 17 
ZUO C5  N3  DOUB Y N 18 
ZUO C8  N1  SING Y N 19 
ZUO C8  C10 DOUB Y N 20 
ZUO N1  C9  DOUB Y N 21 
ZUO C2  C1  SING N N 22 
ZUO C1  C   SING N N 23 
ZUO N3  C10 SING Y N 24 
ZUO C10 N2  SING Y N 25 
ZUO C9  N2  SING Y N 26 
ZUO C9  C11 SING N N 27 
ZUO C12 C11 SING Y N 28 
ZUO C12 C13 DOUB Y N 29 
ZUO C11 N5  DOUB Y N 30 
ZUO C13 N4  SING Y N 31 
ZUO N5  N4  SING Y N 32 
ZUO C1  H   SING N N 33 
ZUO C2  H6  SING N N 34 
ZUO C2  H5  SING N N 35 
ZUO C3  H7  SING N N 36 
ZUO C3  H8  SING N N 37 
ZUO C12 H13 SING N N 38 
ZUO C13 H14 SING N N 39 
ZUO C14 H16 SING N N 40 
ZUO C14 H17 SING N N 41 
ZUO C15 H18 SING N N 42 
ZUO C15 H19 SING N N 43 
ZUO C16 H21 SING N N 44 
ZUO C16 H20 SING N N 45 
ZUO C17 H1  SING N N 46 
ZUO C18 H22 SING N N 47 
ZUO C18 H23 SING N N 48 
ZUO C18 H24 SING N N 49 
ZUO C   H2  SING N N 50 
ZUO C   H3  SING N N 51 
ZUO C   H4  SING N N 52 
ZUO C4  H10 SING N N 53 
ZUO C4  H9  SING N N 54 
ZUO C6  H11 SING N N 55 
ZUO N2  H12 SING N N 56 
ZUO N4  H15 SING N N 57 
# 
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 
ZUO SMILES           ACDLabs              12.01 "CC1COCCN1c1cc(nc2[NH]c(nc21)c1cc[NH]n1)N1CCOCC1C"                                                                                                                                    
ZUO InChI            InChI                1.06  "InChI=1S/C19H25N7O2/c1-12-10-27-7-5-25(12)15-9-16(26-6-8-28-11-13(26)2)21-19-17(15)22-18(23-19)14-3-4-20-24-14/h3-4,9,12-13H,5-8,10-11H2,1-2H3,(H,20,24)(H,21,22,23)/t12-,13+/m1/s1" 
ZUO InChIKey         InChI                1.06  LXQPWBFVIIXOMV-OLZOCXBDSA-N                                                                                                                                                           
ZUO SMILES_CANONICAL CACTVS               3.385 "C[C@H]1COCCN1c2cc(N3CCOC[C@H]3C)c4nc([nH]c4n2)c5cc[nH]n5"                                                                                                                            
ZUO SMILES           CACTVS               3.385 "C[CH]1COCCN1c2cc(N3CCOC[CH]3C)c4nc([nH]c4n2)c5cc[nH]n5"                                                                                                                              
ZUO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1COCCN1c2cc(nc3c2nc([nH]3)c4cc[nH]n4)N5CCOC[C@@H]5C"                                                                                                                          
ZUO SMILES           "OpenEye OEToolkits" 2.0.7 "CC1COCCN1c2cc(nc3c2nc([nH]3)c4cc[nH]n4)N5CCOCC5C"                                                                                                                                    
# 
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 
ZUO "SYSTEMATIC NAME" ACDLabs              12.01 "(2M)-7-[(3R)-3-methylmorpholin-4-yl]-5-[(3S)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-3-yl)-3H-imidazo[4,5-b]pyridine"        
ZUO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{R})-3-methyl-4-[5-[(3~{S})-3-methylmorpholin-4-yl]-2-(1~{H}-pyrazol-3-yl)-3~{H}-imidazo[4,5-b]pyridin-7-yl]morpholine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ZUO "Create component" 2023-04-04 RCSB 
ZUO "Initial release"  2023-07-19 RCSB 
# 
