data_VYH
# 
_chem_comp.id                                    VYH 
_chem_comp.name                                  "8-(4-azanylbutyl)-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-(3-morpholin-4-ylpropylamino)pyrido[2,3-d]pyrimidin-7-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H36 Cl N7 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-09-20 
_chem_comp.pdbx_modified_date                    2023-11-03 
_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                        562.106 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VYH 
_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        8QLS 
_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 
VYH N1  N1  N  0 1 N N N N N N -34.573 -2.578 20.303 4.232   -0.392 0.405  N1  VYH 1  
VYH C4  C1  C  0 1 Y N N N N N -29.440 -7.646 9.820  -8.377  -0.340 -1.243 C4  VYH 2  
VYH C5  C2  C  0 1 Y N N N N N -29.871 -6.330 9.927  -7.680  -0.980 -0.219 C5  VYH 3  
VYH C6  C3  C  0 1 Y N N N N N -30.481 -5.804 11.174 -6.216  -0.789 -0.094 C6  VYH 4  
VYH C7  C4  C  0 1 Y N N N N N -29.828 -4.853 11.951 -5.514  -1.427 0.928  C7  VYH 5  
VYH C8  C5  C  0 1 Y N N N N N -30.386 -4.383 13.127 -4.153  -1.250 1.045  C8  VYH 6  
VYH C10 C6  C  0 1 N N N N N N -32.226 -4.273 14.788 -2.013  -0.243 0.264  C10 VYH 7  
VYH C13 C7  C  0 1 Y N N N N N -33.198 -5.099 18.314 1.163   -2.016 -0.357 C13 VYH 8  
VYH C15 C8  C  0 1 N N N N N N -34.965 -1.178 20.310 5.177   -1.442 0.016  C15 VYH 9  
VYH C17 C9  C  0 1 N N N N N N -36.365 0.560  21.464 7.594   -2.053 -0.147 C17 VYH 10 
VYH N   N2  N  0 1 Y N N N N N -33.735 -4.495 19.378 2.451   -1.764 -0.212 N   VYH 11 
VYH C11 C10 C  0 1 N N N N N N -32.411 -5.007 15.910 -1.152  -1.238 -0.115 C11 VYH 12 
VYH C1  C11 C  0 1 Y N N N N N -29.239 -5.871 7.748  -9.619  -1.955 0.569  C1  VYH 13 
VYH C18 C12 C  0 1 N N N N N N -38.078 2.136  22.113 9.305   -0.471 -0.810 C18 VYH 14 
VYH O1  O1  O  0 1 N N N N N N -32.469 -2.151 13.783 -2.231  1.899  1.142  O1  VYH 15 
VYH C2  C13 C  0 1 Y N N N N N -28.785 -7.178 7.574  -10.373 -1.344 -0.415 C2  VYH 16 
VYH C16 C14 C  0 1 N N N N N N -35.967 -0.901 21.406 6.608   -0.956 0.259  C16 VYH 17 
VYH C9  C15 C  0 1 Y N N N N N -31.630 -4.841 13.555 -3.476  -0.432 0.139  C9  VYH 18 
VYH C12 C16 C  0 1 Y N N N N N -32.950 -4.436 17.107 0.240   -1.028 0.016  C12 VYH 19 
VYH C14 C17 C  0 1 Y N N N N N -34.018 -3.190 19.240 2.874   -0.603 0.275  C14 VYH 20 
VYH C   C18 C  0 1 N N N N N N -29.185 -4.870 6.637  -10.297 -2.845 1.579  C   VYH 21 
VYH O   O2  O  0 1 N N N N N N -38.755 2.340  24.428 11.637  -1.069 -0.615 O   VYH 22 
VYH C3  C19 C  0 1 Y N N N N N -28.893 -8.071 8.623  -9.744  -0.525 -1.344 C3  VYH 23 
VYH C19 C20 C  0 1 N N N N N N -39.202 2.401  23.081 10.720  0.021  -0.492 C19 VYH 24 
VYH C20 C21 C  0 1 N N N N N N -38.205 1.056  24.693 11.339  -2.172 0.244  C20 VYH 25 
VYH C21 C22 C  0 1 N N N N N N -37.046 0.759  23.781 9.931   -2.687 -0.066 C21 VYH 26 
VYH C22 C23 C  0 1 Y N N N N N -33.299 -3.064 17.092 0.728   0.194  0.529  C22 VYH 27 
VYH C23 C24 C  0 1 N N N N N N -33.512 -0.915 15.896 0.383   2.447  1.436  C23 VYH 28 
VYH C24 C25 C  0 1 N N N N N N -32.466 -0.008 16.512 0.608   3.430  0.286  C24 VYH 29 
VYH C25 C26 C  0 1 N N N N N N -31.222 0.071  15.621 1.156   4.746  0.840  C25 VYH 30 
VYH C26 C27 C  0 1 N N N N N N -30.098 0.864  16.243 1.381   5.729  -0.311 C26 VYH 31 
VYH C27 C28 C  0 1 N N N N N N -32.600 -2.863 14.768 -1.473  1.010  0.798  C27 VYH 32 
VYH C28 C29 C  0 1 Y N N N N N -32.291 -5.776 12.762 -4.178  0.206  -0.885 C28 VYH 33 
VYH C29 C30 C  0 1 Y N N N N N -31.732 -6.256 11.593 -5.539  0.024  -1.004 C29 VYH 34 
VYH N2  N3  N  0 1 N N N N N N -37.483 0.823  22.380 8.968   -1.587 0.086  N2  VYH 35 
VYH N3  N4  N  0 1 Y N N N N N -33.822 -2.433 18.147 2.041   0.359  0.640  N3  VYH 36 
VYH N4  N5  N  0 1 N N N N N N -33.118 -2.328 15.934 -0.142  1.186  0.905  N4  VYH 37 
VYH N5  N6  N  0 1 N N N N N N -28.954 1.005  15.314 1.907   6.994  0.222  N5  VYH 38 
VYH N6  N7  N  0 1 Y N N N N N -29.772 -5.449 8.910  -8.318  -1.759 0.646  N6  VYH 39 
VYH CL  CL1 CL 0 0 N N N N N N -33.863 -6.354 13.215 -3.337  1.224  -2.013 CL  VYH 40 
VYH H10 H1  H  0 1 N N N N N N -35.403 -3.095 20.513 4.561   0.449  0.759  H10 VYH 41 
VYH H5  H2  H  0 1 N N N N N N -29.530 -8.324 10.655 -7.857  0.294  -1.946 H5  VYH 42 
VYH H6  H3  H  0 1 N N N N N N -28.868 -4.475 11.631 -6.038  -2.059 1.630  H6  VYH 43 
VYH H7  H4  H  0 1 N N N N N N -29.852 -3.654 13.719 -3.610  -1.744 1.837  H7  VYH 44 
VYH H9  H5  H  0 1 N N N N N N -32.944 -6.146 18.389 0.827   -2.963 -0.754 H9  VYH 45 
VYH H12 H6  H  0 1 N N N N N N -34.073 -0.556 20.473 4.991   -2.337 0.609  H12 VYH 46 
VYH H11 H7  H  0 1 N N N N N N -35.416 -0.926 19.339 5.047   -1.674 -1.041 H11 VYH 47 
VYH H16 H8  H  0 1 N N N N N N -35.496 1.146  21.798 7.408   -2.948 0.446  H16 VYH 48 
VYH H15 H9  H  0 1 N N N N N N -36.658 0.882  20.454 7.464   -2.284 -1.205 H15 VYH 49 
VYH H8  H10 H  0 1 N N N N N N -32.144 -6.054 15.902 -1.530  -2.171 -0.508 H8  VYH 50 
VYH H18 H11 H  0 1 N N N N N N -37.309 2.914  22.227 8.595   0.342  -0.662 H18 VYH 51 
VYH H17 H12 H  0 1 N N N N N N -38.470 2.156  21.086 9.261   -0.809 -1.845 H17 VYH 52 
VYH H3  H13 H  0 1 N N N N N N -28.355 -7.488 6.633  -11.438 -1.511 -0.469 H3  VYH 53 
VYH H13 H14 H  0 1 N N N N N N -36.867 -1.506 21.224 6.793   -0.062 -0.334 H13 VYH 54 
VYH H14 H15 H  0 1 N N N N N N -35.523 -1.186 22.371 6.737   -0.725 1.316  H14 VYH 55 
VYH H1  H16 H  0 1 N N N N N N -29.612 -3.916 6.981  -10.314 -3.869 1.207  H1  VYH 56 
VYH H   H17 H  0 1 N N N N N N -28.139 -4.715 6.333  -9.749  -2.809 2.521  H   VYH 57 
VYH H2  H18 H  0 1 N N N N N N -29.764 -5.243 5.779  -11.318 -2.500 1.740  H2  VYH 58 
VYH H4  H19 H  0 1 N N N N N N -28.554 -9.090 8.509  -10.311 -0.042 -2.126 H4  VYH 59 
VYH H20 H20 H  0 1 N N N N N N -39.613 3.403  22.886 10.996  0.810  -1.192 H20 VYH 60 
VYH H19 H21 H  0 1 N N N N N N -39.988 1.646  22.931 10.750  0.410  0.526  H19 VYH 61 
VYH H22 H22 H  0 1 N N N N N N -37.858 1.023  25.736 12.063  -2.970 0.077  H22 VYH 62 
VYH H21 H23 H  0 1 N N N N N N -38.984 0.294  24.542 11.387  -1.848 1.283  H21 VYH 63 
VYH H24 H24 H  0 1 N N N N N N -36.250 1.500  23.949 9.897   -3.061 -1.089 H24 VYH 64 
VYH H23 H25 H  0 1 N N N N N N -36.661 -0.248 23.997 9.677   -3.491 0.625  H23 VYH 65 
VYH H26 H26 H  0 1 N N N N N N -33.664 -0.618 14.848 1.328   2.261  1.946  H26 VYH 66 
VYH H25 H27 H  0 1 N N N N N N -34.454 -0.796 16.451 -0.333  2.870  2.141  H25 VYH 67 
VYH H27 H28 H  0 1 N N N N N N -32.889 1.001  16.632 1.324   3.006  -0.419 H27 VYH 68 
VYH H28 H29 H  0 1 N N N N N N -32.179 -0.405 17.497 -0.337  3.615  -0.224 H28 VYH 69 
VYH H30 H30 H  0 1 N N N N N N -30.864 -0.951 15.428 0.440   5.170  1.544  H30 VYH 70 
VYH H29 H31 H  0 1 N N N N N N -31.502 0.547  14.670 2.101   4.561  1.350  H29 VYH 71 
VYH H31 H32 H  0 1 N N N N N N -30.470 1.865  16.506 2.097   5.306  -1.015 H31 VYH 72 
VYH H32 H33 H  0 1 N N N N N N -29.758 0.348  17.153 0.436   5.915  -0.821 H32 VYH 73 
VYH H35 H34 H  0 1 N N N N N N -32.266 -6.984 11.001 -6.082  0.515  -1.798 H35 VYH 74 
VYH H33 H36 H  0 1 N N N N N N -28.229 1.534  15.755 2.065   7.660  -0.519 H33 VYH 75 
VYH H34 H37 H  0 1 N N N N N N -28.606 0.099  15.073 1.292   7.374  0.925  H34 VYH 76 
# 
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 
VYH C   C1  SING N N 1  
VYH C1  C2  DOUB Y N 2  
VYH C2  C3  SING Y N 3  
VYH C3  C4  DOUB Y N 4  
VYH C4  C5  SING Y N 5  
VYH C5  C6  SING N N 6  
VYH C6  C7  DOUB Y N 7  
VYH C7  C8  SING Y N 8  
VYH C8  C9  DOUB Y N 9  
VYH C10 C9  SING N N 10 
VYH C10 C11 DOUB N N 11 
VYH C11 C12 SING N N 12 
VYH C12 C13 DOUB Y N 13 
VYH C13 N   SING Y N 14 
VYH N   C14 DOUB Y N 15 
VYH N1  C14 SING N N 16 
VYH C15 N1  SING N N 17 
VYH C16 C15 SING N N 18 
VYH C17 C16 SING N N 19 
VYH N2  C17 SING N N 20 
VYH N2  C18 SING N N 21 
VYH C18 C19 SING N N 22 
VYH C19 O   SING N N 23 
VYH O   C20 SING N N 24 
VYH C20 C21 SING N N 25 
VYH C21 N2  SING N N 26 
VYH C14 N3  SING Y N 27 
VYH N3  C22 DOUB Y N 28 
VYH C12 C22 SING Y N 29 
VYH C22 N4  SING N N 30 
VYH C23 N4  SING N N 31 
VYH C24 C23 SING N N 32 
VYH C25 C24 SING N N 33 
VYH C26 C25 SING N N 34 
VYH N5  C26 SING N N 35 
VYH N4  C27 SING N N 36 
VYH C27 C10 SING N N 37 
VYH O1  C27 DOUB N N 38 
VYH C9  C28 SING Y N 39 
VYH C28 CL  SING N N 40 
VYH C29 C28 DOUB Y N 41 
VYH C6  C29 SING Y N 42 
VYH N6  C5  DOUB Y N 43 
VYH C1  N6  SING Y N 44 
VYH N1  H10 SING N N 45 
VYH C4  H5  SING N N 46 
VYH C7  H6  SING N N 47 
VYH C8  H7  SING N N 48 
VYH C13 H9  SING N N 49 
VYH C15 H12 SING N N 50 
VYH C15 H11 SING N N 51 
VYH C17 H16 SING N N 52 
VYH C17 H15 SING N N 53 
VYH C11 H8  SING N N 54 
VYH C18 H18 SING N N 55 
VYH C18 H17 SING N N 56 
VYH C2  H3  SING N N 57 
VYH C16 H13 SING N N 58 
VYH C16 H14 SING N N 59 
VYH C   H1  SING N N 60 
VYH C   H   SING N N 61 
VYH C   H2  SING N N 62 
VYH C3  H4  SING N N 63 
VYH C19 H20 SING N N 64 
VYH C19 H19 SING N N 65 
VYH C20 H22 SING N N 66 
VYH C20 H21 SING N N 67 
VYH C21 H24 SING N N 68 
VYH C21 H23 SING N N 69 
VYH C23 H26 SING N N 70 
VYH C23 H25 SING N N 71 
VYH C24 H27 SING N N 72 
VYH C24 H28 SING N N 73 
VYH C25 H30 SING N N 74 
VYH C25 H29 SING N N 75 
VYH C26 H31 SING N N 76 
VYH C26 H32 SING N N 77 
VYH C29 H35 SING N N 78 
VYH N5  H33 SING N N 79 
VYH N5  H34 SING N N 80 
# 
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 
VYH InChI            InChI                1.06  "InChI=1S/C30H36ClN7O2/c1-21-6-4-7-27(35-21)22-8-9-24(26(31)19-22)25-18-23-20-34-30(33-11-5-12-37-14-16-40-17-15-37)36-28(23)38(29(25)39)13-3-2-10-32/h4,6-9,18-20H,2-3,5,10-17,32H2,1H3,(H,33,34,36)" 
VYH InChIKey         InChI                1.06  LPNYPGSVVFRVQQ-UHFFFAOYSA-N                                                                                                                                                                            
VYH SMILES_CANONICAL CACTVS               3.385 "Cc1cccc(n1)c2ccc(c(Cl)c2)C3=Cc4cnc(NCCCN5CCOCC5)nc4N(CCCCN)C3=O"                                                                                                                                      
VYH SMILES           CACTVS               3.385 "Cc1cccc(n1)c2ccc(c(Cl)c2)C3=Cc4cnc(NCCCN5CCOCC5)nc4N(CCCCN)C3=O"                                                                                                                                      
VYH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cccc(n1)c2ccc(c(c2)Cl)C3=Cc4cnc(nc4N(C3=O)CCCCN)NCCCN5CCOCC5"                                                                                                                                      
VYH SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cccc(n1)c2ccc(c(c2)Cl)C3=Cc4cnc(nc4N(C3=O)CCCCN)NCCCN5CCOCC5"                                                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           VYH 
_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        "8-(4-azanylbutyl)-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-(3-morpholin-4-ylpropylamino)pyrido[2,3-d]pyrimidin-7-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
VYH "Create component" 2023-09-20 PDBE 
VYH "Initial release"  2023-11-08 RCSB 
# 
