data_ZTV
# 
_chem_comp.id                                    ZTV 
_chem_comp.name                                  "(2M)-7-[(3R)-3-methylmorpholin-4-yl]-5-[(3S)-3-methylmorpholin-4-yl]-2-(pyridin-2-yl)-1H-imidazo[4,5-b]pyridine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H26 N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-04-03 
_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                        394.470 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZTV 
_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        8SBC 
_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 
ZTV C1  C1  C 0 1 Y N N 101.509 115.205 19.122 1.652  -1.161 -0.255 C1  ZTV 1  
ZTV C2  C2  C 0 1 Y N N 102.643 116.437 20.678 -0.664 -1.278 -0.184 C2  ZTV 2  
ZTV C3  C3  C 0 1 Y N N 102.717 117.508 19.803 -0.758 0.121  -0.164 C3  ZTV 3  
ZTV O1  O1  O 0 1 N N N 100.200 111.330 18.351 5.677  -2.003 -0.259 O1  ZTV 4  
ZTV C11 C4  C 0 1 N N S 100.043 113.270 19.784 3.623  -1.624 0.954  C11 ZTV 5  
ZTV C12 C5  C 0 1 N N N 100.408 111.786 19.676 4.932  -2.415 0.890  C12 ZTV 6  
ZTV C13 C6  C 0 1 N N N 101.211 111.942 17.537 4.979  -2.183 -1.493 C13 ZTV 7  
ZTV C14 C7  C 0 1 N N N 101.009 113.430 17.449 3.670  -1.389 -1.454 C14 ZTV 8  
ZTV C15 C8  C 0 1 N N N 98.563  113.527 19.544 2.786  -2.116 2.136  C15 ZTV 9  
ZTV C16 C9  C 0 1 Y N N 104.439 118.829 22.662 -4.251 -0.915 -0.069 C16 ZTV 10 
ZTV C17 C10 C 0 1 Y N N 104.833 119.342 24.862 -6.333 0.080  0.001  C17 ZTV 11 
ZTV C18 C11 C 0 1 Y N N 105.779 120.293 24.529 -6.964 -1.152 -0.001 C18 ZTV 12 
ZTV C19 C12 C 0 1 Y N N 106.048 120.498 23.199 -6.199 -2.308 -0.039 C19 ZTV 13 
ZTV C20 C13 C 0 1 Y N N 105.377 119.762 22.242 -4.820 -2.187 -0.074 C20 ZTV 14 
ZTV N   N1  N 0 1 Y N N 102.050 115.281 20.365 0.535  -1.866 -0.229 N   ZTV 15 
ZTV C   C14 C 0 1 Y N N 101.550 116.260 18.181 1.630  0.231  -0.237 C   ZTV 16 
ZTV O   O2  O 0 1 N N N 103.278 119.807 15.344 1.414  4.881  -0.216 O   ZTV 17 
ZTV C10 C15 C 0 1 N N N 102.665 120.967 18.109 0.447  2.243  2.277  C10 ZTV 18 
ZTV C4  C16 C 0 1 Y N N 102.185 117.438 18.552 0.409  0.892  -0.190 C4  ZTV 19 
ZTV C5  C17 C 0 1 Y N N 103.691 118.016 21.686 -2.779 -0.768 -0.113 C5  ZTV 20 
ZTV C6  C18 C 0 1 N N R 103.286 119.619 17.776 1.055  2.825  0.999  C6  ZTV 21 
ZTV C7  C19 C 0 1 N N N 104.110 119.711 16.480 0.913  4.349  1.013  C7  ZTV 22 
ZTV C8  C20 C 0 1 N N N 102.537 118.629 15.220 0.748  4.375  -1.377 C8  ZTV 23 
ZTV C9  C21 C 0 1 N N N 101.550 118.475 16.353 0.889  2.851  -1.415 C9  ZTV 24 
ZTV N1  N2  N 0 1 Y N N 103.265 116.767 21.873 -1.922 -1.760 -0.152 N1  ZTV 25 
ZTV N2  N3  N 0 1 Y N N 103.374 118.498 20.456 -2.106 0.421  -0.118 N2  ZTV 26 
ZTV N3  N4  N 0 1 N N N 102.252 118.574 17.640 0.349  2.283  -0.171 N3  ZTV 27 
ZTV N4  N5  N 0 1 N N N 100.877 113.981 18.800 2.875  -1.822 -0.296 N4  ZTV 28 
ZTV N5  N6  N 0 1 Y N N 104.162 118.607 23.958 -5.020 0.168  -0.032 N5  ZTV 29 
ZTV H12 H1  H 0 1 N N N 100.300 113.619 20.795 3.845  -0.564 1.081  H12 ZTV 30 
ZTV H14 H2  H 0 1 N N N 99.777  111.205 20.364 4.710  -3.480 0.817  H14 ZTV 31 
ZTV H13 H3  H 0 1 N N N 101.466 111.651 19.946 5.516  -2.226 1.790  H13 ZTV 32 
ZTV H15 H4  H 0 1 N N N 101.166 111.513 16.525 5.597  -1.825 -2.317 H15 ZTV 33 
ZTV H16 H5  H 0 1 N N N 102.198 111.739 17.978 4.759  -3.241 -1.636 H16 ZTV 34 
ZTV H18 H6  H 0 1 N N N 101.874 113.889 16.948 3.892  -0.326 -1.365 H18 ZTV 35 
ZTV H17 H7  H 0 1 N N N 100.096 113.644 16.874 3.108  -1.569 -2.370 H17 ZTV 36 
ZTV H19 H8  H 0 1 N N N 97.970  112.983 20.294 3.342  -1.970 3.062  H19 ZTV 37 
ZTV H20 H9  H 0 1 N N N 98.360  114.605 19.627 1.853  -1.553 2.180  H20 ZTV 38 
ZTV H21 H10 H 0 1 N N N 98.289  113.179 18.537 2.565  -3.176 2.008  H21 ZTV 39 
ZTV H22 H11 H 0 1 N N N 104.621 119.180 25.908 -6.926 0.983  0.031  H22 ZTV 40 
ZTV H23 H12 H 0 1 N N N 106.292 120.858 25.293 -8.042 -1.212 0.026  H23 ZTV 41 
ZTV H24 H13 H 0 1 N N N 106.782 121.232 22.902 -6.668 -3.281 -0.041 H24 ZTV 42 
ZTV H25 H14 H 0 1 N N N 105.578 119.909 21.191 -4.194 -3.067 -0.104 H25 ZTV 43 
ZTV H   H15 H 0 1 N N N 101.101 116.153 17.204 2.553  0.792  -0.258 H   ZTV 44 
ZTV H11 H16 H 0 1 N N N 102.080 120.883 19.037 -0.609 2.511  2.332  H11 ZTV 45 
ZTV H10 H17 H 0 1 N N N 103.461 121.714 18.244 0.547  1.158  2.266  H10 ZTV 46 
ZTV H9  H18 H 0 1 N N N 102.004 121.279 17.287 0.969  2.648  3.144  H9  ZTV 47 
ZTV H2  H19 H 0 1 N N N 103.967 119.341 18.594 2.110  2.558  0.944  H2  ZTV 48 
ZTV H4  H20 H 0 1 N N N 104.736 118.811 16.390 1.482  4.760  1.846  H4  ZTV 49 
ZTV H3  H21 H 0 1 N N N 104.754 120.602 16.528 -0.139 4.616  1.123  H3  ZTV 50 
ZTV H6  H22 H 0 1 N N N 101.987 118.651 14.267 -0.308 4.642  -1.336 H6  ZTV 51 
ZTV H5  H23 H 0 1 N N N 103.225 117.771 15.226 1.199  4.805  -2.271 H5  ZTV 52 
ZTV H7  H24 H 0 1 N N N 100.792 119.270 16.288 0.335  2.456  -2.266 H7  ZTV 53 
ZTV H8  H25 H 0 1 N N N 101.059 117.493 16.279 1.941  2.585  -1.510 H8  ZTV 54 
ZTV H1  H27 H 0 1 N N N 103.585 119.409 20.100 -2.500 1.307  -0.095 H1  ZTV 55 
# 
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 
ZTV C8  O   SING N N 1  
ZTV C8  C9  SING N N 2  
ZTV O   C7  SING N N 3  
ZTV C9  N3  SING N N 4  
ZTV C7  C6  SING N N 5  
ZTV C14 C13 SING N N 6  
ZTV C14 N4  SING N N 7  
ZTV C13 O1  SING N N 8  
ZTV N3  C6  SING N N 9  
ZTV N3  C4  SING N N 10 
ZTV C6  C10 SING N N 11 
ZTV C   C4  DOUB Y N 12 
ZTV C   C1  SING Y N 13 
ZTV O1  C12 SING N N 14 
ZTV C4  C3  SING Y N 15 
ZTV N4  C1  SING N N 16 
ZTV N4  C11 SING N N 17 
ZTV C1  N   DOUB Y N 18 
ZTV C15 C11 SING N N 19 
ZTV C12 C11 SING N N 20 
ZTV C3  N2  SING Y N 21 
ZTV C3  C2  DOUB Y N 22 
ZTV N   C2  SING Y N 23 
ZTV N2  C5  SING Y N 24 
ZTV C2  N1  SING Y N 25 
ZTV C5  N1  DOUB Y N 26 
ZTV C5  C16 SING N N 27 
ZTV C20 C16 DOUB Y N 28 
ZTV C20 C19 SING Y N 29 
ZTV C16 N5  SING Y N 30 
ZTV C19 C18 DOUB Y N 31 
ZTV N5  C17 DOUB Y N 32 
ZTV C18 C17 SING Y N 33 
ZTV C11 H12 SING N N 34 
ZTV C12 H14 SING N N 35 
ZTV C12 H13 SING N N 36 
ZTV C13 H15 SING N N 37 
ZTV C13 H16 SING N N 38 
ZTV C14 H18 SING N N 39 
ZTV C14 H17 SING N N 40 
ZTV C15 H19 SING N N 41 
ZTV C15 H20 SING N N 42 
ZTV C15 H21 SING N N 43 
ZTV C17 H22 SING N N 44 
ZTV C18 H23 SING N N 45 
ZTV C19 H24 SING N N 46 
ZTV C20 H25 SING N N 47 
ZTV C   H   SING N N 48 
ZTV C10 H11 SING N N 49 
ZTV C10 H10 SING N N 50 
ZTV C10 H9  SING N N 51 
ZTV C6  H2  SING N N 52 
ZTV C7  H4  SING N N 53 
ZTV C7  H3  SING N N 54 
ZTV C8  H6  SING N N 55 
ZTV C8  H5  SING N N 56 
ZTV C9  H7  SING N N 57 
ZTV C9  H8  SING N N 58 
ZTV N2  H1  SING N N 59 
# 
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 
ZTV SMILES           ACDLabs              12.01 "CC1COCCN1c1cc(nc2nc([NH]c21)c1ccccn1)N1CCOCC1C"                                                                                                                                  
ZTV InChI            InChI                1.06  "InChI=1S/C21H26N6O2/c1-14-12-28-9-7-26(14)17-11-18(27-8-10-29-13-15(27)2)23-21-19(17)24-20(25-21)16-5-3-4-6-22-16/h3-6,11,14-15H,7-10,12-13H2,1-2H3,(H,23,24,25)/t14-,15+/m1/s1" 
ZTV InChIKey         InChI                1.06  WJWKTGFLLWKVGW-CABCVRRESA-N                                                                                                                                                       
ZTV SMILES_CANONICAL CACTVS               3.385 "C[C@H]1COCCN1c2cc(N3CCOC[C@H]3C)c4[nH]c(nc4n2)c5ccccn5"                                                                                                                          
ZTV SMILES           CACTVS               3.385 "C[CH]1COCCN1c2cc(N3CCOC[CH]3C)c4[nH]c(nc4n2)c5ccccn5"                                                                                                                            
ZTV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1COCCN1c2cc(nc3c2[nH]c(n3)c4ccccn4)N5CCOC[C@@H]5C"                                                                                                                        
ZTV SMILES           "OpenEye OEToolkits" 2.0.7 "CC1COCCN1c2cc(nc3c2[nH]c(n3)c4ccccn4)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 
ZTV "SYSTEMATIC NAME" ACDLabs              12.01 "(2M)-7-[(3R)-3-methylmorpholin-4-yl]-5-[(3S)-3-methylmorpholin-4-yl]-2-(pyridin-2-yl)-1H-imidazo[4,5-b]pyridine"   
ZTV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{R})-3-methyl-4-[5-[(3~{S})-3-methylmorpholin-4-yl]-2-pyridin-2-yl-1~{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 
ZTV "Create component" 2023-04-03 RCSB 
ZTV "Initial release"  2023-07-19 RCSB 
# 
