data_VVW
# 
_chem_comp.id                                    VVW 
_chem_comp.name                                  "1-[4-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-5-cyano-pyridin-2-yl]-3-[6-methanoyl-5-[(4-methyl-2-oxidanylidene-piperazin-1-yl)methyl]-3-(2-morpholin-4-ylethoxy)pyridin-2-yl]urea" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H35 Cl2 N9 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-22 
_chem_comp.pdbx_modified_date                    2024-07-26 
_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                        712.583 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VVW 
_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        8KH7 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
VVW C1  C1  C  0 1 N N N N N N 242.103 7.209  148.944 4.242   3.418  -0.871 C1  VVW 1  
VVW O1  O1  O  0 1 N N N N N N 244.337 7.128  147.901 3.335   1.208  -0.505 O1  VVW 2  
VVW O2  O2  O  0 1 N N N N N N 240.166 9.997  146.708 3.322   5.859  2.405  O2  VVW 3  
VVW C10 C2  C  0 1 N N N N N N 242.108 9.272  147.922 4.701   4.155  1.391  C10 VVW 4  
VVW C11 C3  C  0 1 N N N N N N 241.561 10.001 146.700 4.048   4.658  2.681  C11 VVW 5  
VVW C12 C4  C  0 1 N N N N N N 239.703 8.671  146.619 2.303   5.701  1.413  C12 VVW 6  
VVW C13 C5  C  0 1 N N N N N N 240.563 7.641  147.385 2.939   5.209  0.110  C13 VVW 7  
VVW C14 C6  C  0 1 Y N N N N N 248.238 6.184  143.029 -2.429  -1.201 0.329  C14 VVW 8  
VVW C15 C7  C  0 1 Y N N N N N 247.571 5.292  142.005 -3.681  -0.611 0.216  C15 VVW 9  
VVW C16 C8  C  0 1 Y N N N N N 249.709 5.416  140.833 -4.637  -2.703 0.902  C16 VVW 10 
VVW C17 C9  C  0 1 Y N N N N N 250.287 6.175  141.838 -3.343  -3.219 0.985  C17 VVW 11 
VVW C18 C10 C  0 1 Y N N N N N 248.285 4.935  140.935 -4.811  -1.363 0.504  C18 VVW 12 
VVW C19 C11 C  0 1 N N N N N N 246.174 6.716  144.329 -0.080  -1.044 0.039  C19 VVW 13 
VVW C2  C12 C  0 1 N N N N N N 243.656 7.404  149.136 4.554   1.932  -0.685 C2  VVW 14 
VVW C20 C13 C  0 1 Y N N N N N 245.120 5.240  138.259 -7.566  1.653  -1.678 C20 VVW 15 
VVW C21 C14 C  0 1 Y N N N N N 244.077 6.032  137.959 -8.814  1.904  -2.220 C21 VVW 16 
VVW C22 C15 C  0 1 Y N N N N N 242.955 5.516  140.027 -9.847  0.649  -0.588 C22 VVW 17 
VVW C23 C16 C  0 1 Y N N N N N 244.114 4.631  140.371 -8.635  0.355  0.010  C23 VVW 18 
VVW C24 C17 C  0 1 Y N N N N N 245.158 4.502  139.570 -7.468  0.864  -0.541 C24 VVW 19 
VVW C25 C18 C  0 1 N N R N N N 246.310 3.598  140.011 -6.128  0.568  0.080  C25 VVW 20 
VVW C26 C19 C  0 1 N N N N N N 247.253 6.562  152.530 7.523   -1.465 -1.471 C26 VVW 21 
VVW C27 C20 C  0 1 N N N N N N 246.402 6.876  153.780 8.643   -0.493 -1.708 C27 VVW 22 
VVW C28 C21 C  0 1 N N N N N N 246.647 9.052  153.310 9.121   -0.706 0.646  C28 VVW 23 
VVW C29 C22 C  0 1 N N N N N N 247.638 8.907  152.135 7.767   -1.339 0.972  C29 VVW 24 
VVW C3  C23 C  0 1 N N N N N N 250.099 6.964  147.937 3.605   -4.294 0.239  C3  VVW 25 
VVW C30 C24 C  0 1 N N N N N N 246.093 8.390  155.264 10.134  1.085  -0.635 C30 VVW 26 
VVW C31 C25 C  0 1 N N N N N N 246.067 2.301  139.258 -5.959  1.400  1.352  C31 VVW 27 
VVW C32 C26 C  0 1 N N N N N N 250.578 5.047  139.630 -5.769  -3.523 1.212  C32 VVW 28 
VVW C4  C27 C  0 1 Y N N N N N 246.456 7.035  146.813 2.285   -0.913 -0.143 C4  VVW 29 
VVW C5  C28 C  0 1 Y N N N N N 245.747 7.100  148.002 3.436   -0.133 -0.326 C5  VVW 30 
VVW C6  C29 C  0 1 Y N N N N N 246.457 7.153  149.296 4.680   -0.750 -0.321 C6  VVW 31 
VVW C7  C30 C  0 1 Y N N N N N 247.786 7.119  149.302 4.739   -2.122 -0.135 C7  VVW 32 
VVW C8  C31 C  0 1 Y N N N N N 248.558 7.006  147.965 3.553   -2.837 0.041  C8  VVW 33 
VVW C9  C32 C  0 1 N N N N N N 248.615 7.159  150.620 6.067   -2.833 -0.124 C9  VVW 34 
VVW N1  N1  N  0 1 N N N N N N 241.484 8.126  148.182 3.664   3.956  0.368  N1  VVW 35 
VVW N2  N2  N  0 1 Y N N N N N 247.875 6.949  146.814 2.376   -2.215 0.031  N2  VVW 36 
VVW N3  N3  N  0 1 Y N N N N N 249.490 6.558  142.937 -2.300  -2.467 0.702  N3  VVW 37 
VVW N4  N4  N  0 1 N N N N N N 245.672 6.978  145.621 1.031   -0.302 -0.141 N4  VVW 38 
VVW N5  N5  N  0 1 N N N N N N 247.561 6.551  144.194 -1.292  -0.454 0.041  N5  VVW 39 
VVW N6  N6  N  0 1 Y N N N N N 242.954 6.177  138.859 -9.901  1.402  -1.668 N6  VVW 40 
VVW N7  N7  N  0 1 N N N N N N 247.829 7.563  151.779 7.148   -1.852 -0.247 N7  VVW 41 
VVW N8  N8  N  0 1 N N N N N N 246.770 8.097  154.232 8.945   0.238  -0.470 N8  VVW 42 
VVW N9  N9  N  0 1 N N N N N N 251.277 4.838  138.765 -6.667  -4.174 1.457  N9  VVW 43 
VVW O3  O3  O  0 1 N N N N N N 247.696 4.119  139.899 -6.050  -0.822 0.405  O3  VVW 44 
VVW O4  O4  O  0 1 N N N N N N 245.359 6.633  143.391 0.011   -2.246 0.199  O4  VVW 45 
VVW O5  O5  O  0 1 N N N N N N 247.445 5.414  152.175 6.930   -1.914 -2.429 O5  VVW 46 
VVW O6  O6  O  0 1 N N N N N N 250.585 8.272  147.718 4.676   -4.854 0.344  O6  VVW 47 
VVW CL1 CL1 CL 0 0 N N N N N N 244.031 3.802  141.899 -8.574  -0.638 1.433  CL1 VVW 48 
VVW CL2 CL2 CL 0 0 N N N N N N 246.376 5.174  137.062 -6.139  2.312  -2.416 CL2 VVW 49 
VVW H1  H1  H  0 1 N N N N N N 241.636 7.228  149.940 5.161   3.956  -1.106 H1  VVW 50 
VVW H2  H2  H  0 1 N N N N N N 241.942 6.224  148.482 3.530   3.541  -1.687 H2  VVW 51 
VVW H3  H3  H  0 1 N N N N N N 243.173 9.057  147.751 5.424   4.890  1.038  H3  VVW 52 
VVW H4  H4  H  0 1 N N N N N N 242.003 9.931  148.796 5.208   3.209  1.584  H4  VVW 53 
VVW H5  H5  H  0 1 N N N N N N 241.919 9.498  145.789 4.819   4.861  3.424  H5  VVW 54 
VVW H6  H6  H  0 1 N N N N N N 241.919 11.041 146.709 3.364   3.900  3.063  H6  VVW 55 
VVW H7  H7  H  0 1 N N N N N N 238.681 8.636  147.025 1.569   4.973  1.758  H7  VVW 56 
VVW H8  H8  H  0 1 N N N N N N 239.686 8.383  145.557 1.813   6.660  1.240  H8  VVW 57 
VVW H9  H9  H  0 1 N N N N N N 239.884 7.026  147.994 2.159   5.033  -0.631 H9  VVW 58 
VVW H10 H10 H  0 1 N N N N N N 241.066 7.006  146.641 3.634   5.961  -0.263 H10 VVW 59 
VVW H11 H11 H  0 1 N N N N N N 246.553 4.956  142.135 -3.774  0.419  -0.093 H11 VVW 60 
VVW H12 H12 H  0 1 N N N N N N 251.325 6.467  141.781 -3.195  -4.245 1.290  H12 VVW 61 
VVW H13 H13 H  0 1 N N N N N N 244.017 6.715  149.914 5.073   1.557  -1.567 H13 VVW 62 
VVW H14 H14 H  0 1 N N N N N N 243.859 8.441  149.441 5.187   1.801  0.193  H14 VVW 63 
VVW H15 H15 H  0 1 N N N N N N 244.077 6.573  137.024 -8.898  2.517  -3.105 H15 VVW 64 
VVW H16 H16 H  0 1 N N N N N N 242.128 5.621  140.713 -10.760 0.256  -0.165 H16 VVW 65 
VVW H17 H17 H  0 1 N N N N N N 246.139 3.376  141.075 -5.336  0.820  -0.626 H17 VVW 66 
VVW H18 H18 H  0 1 N N N N N N 245.334 6.881  153.515 9.531   -1.036 -2.034 H18 VVW 67 
VVW H19 H19 H  0 1 N N N N N N 246.584 6.119  154.557 8.350   0.215  -2.483 H19 VVW 68 
VVW H20 H20 H  0 1 N N N N N N 246.819 10.025 153.792 9.495   -0.173 1.520  H20 VVW 69 
VVW H21 H21 H  0 1 N N N N N N 245.624 9.018  152.908 9.830   -1.483 0.359  H21 VVW 70 
VVW H22 H22 H  0 1 N N N N N N 248.606 9.339  152.430 7.911   -2.158 1.676  H22 VVW 71 
VVW H23 H23 H  0 1 N N N N N N 247.243 9.453  151.266 7.115   -0.588 1.419  H23 VVW 72 
VVW H24 H24 H  0 1 N N N N N N 250.707 6.080  148.064 2.690   -4.865 0.291  H24 VVW 73 
VVW H26 H26 H  0 1 N N N N N N 246.204 7.594  156.015 9.984   1.760  -1.478 H26 VVW 74 
VVW H27 H27 H  0 1 N N N N N N 246.455 9.341  155.682 10.294  1.667  0.273  H27 VVW 75 
VVW H28 H28 H  0 1 N N N N N N 245.032 8.490  154.990 11.005  0.457  -0.822 H28 VVW 76 
VVW H29 H29 H  0 1 N N N N N N 246.854 1.576  139.512 -6.751  1.148  2.059  H29 VVW 77 
VVW H30 H30 H  0 1 N N N N N N 245.086 1.891  139.541 -4.990  1.185  1.802  H30 VVW 78 
VVW H31 H31 H  0 1 N N N N N N 246.084 2.497  138.176 -6.018  2.460  1.104  H31 VVW 79 
VVW H32 H32 H  0 1 N N N N N N 245.906 7.218  150.222 5.583   -0.173 -0.460 H32 VVW 80 
VVW H33 H33 H  0 1 N N N N N N 249.023 6.155  150.807 6.178   -3.380 0.813  H33 VVW 81 
VVW H34 H34 H  0 1 N N N N N N 249.442 7.873  150.492 6.113   -3.531 -0.960 H34 VVW 82 
VVW H36 H36 H  0 1 N N N N N N 244.689 7.136  145.709 0.958   0.657  -0.269 H36 VVW 83 
VVW H37 H37 H  0 1 N N N N N N 248.117 6.711  145.009 -1.371  0.493  -0.158 H37 VVW 84 
# 
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 
VVW CL2 C20 SING N N 1  
VVW C21 C20 DOUB Y N 2  
VVW C21 N6  SING Y N 3  
VVW C20 C24 SING Y N 4  
VVW N9  C32 TRIP N N 5  
VVW N6  C22 DOUB Y N 6  
VVW C31 C25 SING N N 7  
VVW C24 C25 SING N N 8  
VVW C24 C23 DOUB Y N 9  
VVW C32 C16 SING N N 10 
VVW O3  C25 SING N N 11 
VVW O3  C18 SING N N 12 
VVW C22 C23 SING Y N 13 
VVW C23 CL1 SING N N 14 
VVW C16 C18 DOUB Y N 15 
VVW C16 C17 SING Y N 16 
VVW C18 C15 SING Y N 17 
VVW C17 N3  DOUB Y N 18 
VVW C15 C14 DOUB Y N 19 
VVW N3  C14 SING Y N 20 
VVW C14 N5  SING N N 21 
VVW O4  C19 DOUB N N 22 
VVW N5  C19 SING N N 23 
VVW C19 N4  SING N N 24 
VVW N4  C4  SING N N 25 
VVW C12 O2  SING N N 26 
VVW C12 C13 SING N N 27 
VVW C11 O2  SING N N 28 
VVW C11 C10 SING N N 29 
VVW C4  N2  DOUB Y N 30 
VVW C4  C5  SING Y N 31 
VVW N2  C8  SING Y N 32 
VVW C13 N1  SING N N 33 
VVW O6  C3  DOUB N N 34 
VVW O1  C5  SING N N 35 
VVW O1  C2  SING N N 36 
VVW C10 N1  SING N N 37 
VVW C3  C8  SING N N 38 
VVW C8  C7  DOUB Y N 39 
VVW C5  C6  DOUB Y N 40 
VVW N1  C1  SING N N 41 
VVW C1  C2  SING N N 42 
VVW C6  C7  SING Y N 43 
VVW C7  C9  SING N N 44 
VVW C9  N7  SING N N 45 
VVW N7  C29 SING N N 46 
VVW N7  C26 SING N N 47 
VVW C29 C28 SING N N 48 
VVW O5  C26 DOUB N N 49 
VVW C26 C27 SING N N 50 
VVW C28 N8  SING N N 51 
VVW C27 N8  SING N N 52 
VVW N8  C30 SING N N 53 
VVW C1  H1  SING N N 54 
VVW C1  H2  SING N N 55 
VVW C10 H3  SING N N 56 
VVW C10 H4  SING N N 57 
VVW C11 H5  SING N N 58 
VVW C11 H6  SING N N 59 
VVW C12 H7  SING N N 60 
VVW C12 H8  SING N N 61 
VVW C13 H9  SING N N 62 
VVW C13 H10 SING N N 63 
VVW C15 H11 SING N N 64 
VVW C17 H12 SING N N 65 
VVW C2  H13 SING N N 66 
VVW C2  H14 SING N N 67 
VVW C21 H15 SING N N 68 
VVW C22 H16 SING N N 69 
VVW C25 H17 SING N N 70 
VVW C27 H18 SING N N 71 
VVW C27 H19 SING N N 72 
VVW C28 H20 SING N N 73 
VVW C28 H21 SING N N 74 
VVW C29 H22 SING N N 75 
VVW C29 H23 SING N N 76 
VVW C3  H24 SING N N 77 
VVW C30 H26 SING N N 78 
VVW C30 H27 SING N N 79 
VVW C30 H28 SING N N 80 
VVW C31 H29 SING N N 81 
VVW C31 H30 SING N N 82 
VVW C31 H31 SING N N 83 
VVW C6  H32 SING N N 84 
VVW C9  H33 SING N N 85 
VVW C9  H34 SING N N 86 
VVW N4  H36 SING N N 87 
VVW N5  H37 SING N N 88 
# 
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 
VVW InChI            InChI                1.06  "InChI=1S/C32H35Cl2N9O6/c1-20(30-23(33)15-36-16-24(30)34)49-26-12-28(37-14-22(26)13-35)39-32(46)40-31-27(48-10-7-42-5-8-47-9-6-42)11-21(25(19-44)38-31)17-43-4-3-41(2)18-29(43)45/h11-12,14-16,19-20H,3-10,17-18H2,1-2H3,(H2,37,38,39,40,46)/t20-/m1/s1" 
VVW InChIKey         InChI                1.06  AEFSLXKVONEDJJ-HXUWFJFHSA-N                                                                                                                                                                                                                              
VVW SMILES_CANONICAL CACTVS               3.385 "C[C@@H](Oc1cc(NC(=O)Nc2nc(C=O)c(CN3CCN(C)CC3=O)cc2OCCN4CCOCC4)ncc1C#N)c5c(Cl)cncc5Cl"                                                                                                                                                                   
VVW SMILES           CACTVS               3.385 "C[CH](Oc1cc(NC(=O)Nc2nc(C=O)c(CN3CCN(C)CC3=O)cc2OCCN4CCOCC4)ncc1C#N)c5c(Cl)cncc5Cl"                                                                                                                                                                     
VVW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](c1c(cncc1Cl)Cl)Oc2cc(ncc2C#N)NC(=O)Nc3c(cc(c(n3)C=O)CN4CCN(CC4=O)C)OCCN5CCOCC5"                                                                                                                                                                  
VVW SMILES           "OpenEye OEToolkits" 2.0.7 "CC(c1c(cncc1Cl)Cl)Oc2cc(ncc2C#N)NC(=O)Nc3c(cc(c(n3)C=O)CN4CCN(CC4=O)C)OCCN5CCOCC5"                                                                                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           VVW 
_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        "1-[4-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-5-cyano-pyridin-2-yl]-3-[6-methanoyl-5-[(4-methyl-2-oxidanylidene-piperazin-1-yl)methyl]-3-(2-morpholin-4-ylethoxy)pyridin-2-yl]urea" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
VVW "Create component" 2023-08-22 PDBJ 
VVW "Initial release"  2024-07-31 RCSB 
# 
