data_WCQ
# 
_chem_comp.id                                    WCQ 
_chem_comp.name                                  "(3~{E})-3-[[2-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]phenyl]methylidene]oxolan-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H24 N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-09-28 
_chem_comp.pdbx_modified_date                    2024-09-06 
_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                        384.429 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WCQ 
_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        8WGN 
_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 
WCQ C10 C1  C 0 1 Y N N N N N -14.350 -11.852 -1.105 -4.480 0.470  -0.250 C10 WCQ 1  
WCQ O11 O1  O 0 1 N N N N N N -13.910 -11.686 0.216  -3.156 0.773  -0.157 O11 WCQ 2  
WCQ C12 C2  C 0 1 N N N N N N -14.025 -10.374 0.713  -2.243 -0.324 -0.080 C12 WCQ 3  
WCQ C13 C3  C 0 1 N N N N N N -13.895 -10.418 2.240  -0.813 0.210  0.018  C13 WCQ 4  
WCQ C02 C4  C 0 1 Y N N N N N -15.699 -12.055 -1.352 -5.089 0.293  -1.498 C02 WCQ 5  
WCQ C04 C5  C 0 1 Y N N N N N -15.237 -12.176 -3.588 -7.088 -0.139 -0.434 C04 WCQ 6  
WCQ C07 C6  C 0 1 Y N N N N N -13.458 -11.827 -2.182 -5.255 0.323  0.887  C07 WCQ 7  
WCQ C08 C7  C 0 1 N N N N N N -11.946 -11.638 -1.985 -4.644 0.498  2.254  C08 WCQ 8  
WCQ C09 C8  C 0 1 N N N N N N -11.310 -10.401 -2.629 -4.757 1.964  2.679  C09 WCQ 9  
WCQ C14 C9  C 0 1 N N N N N N -12.644 -11.188 2.660  0.165  -0.965 0.100  C14 WCQ 10 
WCQ C16 C10 C 0 1 Y N N N N N -10.287 -10.942 2.630  2.497  -1.385 0.273  C16 WCQ 11 
WCQ C17 C11 C 0 1 Y N N N N N -10.179 -12.287 2.953  2.198  -2.738 0.259  C17 WCQ 12 
WCQ C18 C12 C 0 1 Y N N N N N -8.941  -12.892 3.052  3.213  -3.672 0.341  C18 WCQ 13 
WCQ C19 C13 C 0 1 Y N N N N N -7.810  -12.141 2.829  4.534  -3.267 0.439  C19 WCQ 14 
WCQ C20 C14 C 0 1 Y N N N N N -7.915  -10.802 2.514  4.851  -1.926 0.455  C20 WCQ 15 
WCQ C21 C15 C 0 1 Y N N N N N -9.154  -10.193 2.391  3.835  -0.969 0.366  C21 WCQ 16 
WCQ C22 C16 C 0 1 N N N N N N -9.280  -8.691  2.096  4.165  0.463  0.377  C22 WCQ 17 
WCQ C23 C17 C 0 1 N N N N N N -8.520  -7.971  1.282  5.382  0.878  -0.036 C23 WCQ 18 
WCQ C24 C18 C 0 1 N N N N N N -7.418  -8.416  0.410  6.472  0.030  -0.670 C24 WCQ 19 
WCQ C25 C19 C 0 1 N N N N N N -7.299  -7.315  -0.624 7.417  1.103  -1.260 C25 WCQ 20 
WCQ C27 C20 C 0 1 N N N N N N -8.655  -6.475  1.064  5.902  2.199  0.029  C27 WCQ 21 
WCQ N01 N1  N 0 1 N N N N N N -16.648 -12.078 -0.248 -4.353 0.429  -2.667 N01 WCQ 22 
WCQ N03 N2  N 0 1 Y N N N N N -16.113 -12.214 -2.593 -6.382 -0.008 -1.547 N03 WCQ 23 
WCQ N05 N3  N 0 1 N N N N N N -15.685 -12.346 -4.955 -8.435 -0.454 -0.522 N05 WCQ 24 
WCQ N06 N4  N 0 1 Y N N N N N -13.949 -11.996 -3.388 -6.542 0.028  0.760  N06 WCQ 25 
WCQ O15 O2  O 0 1 N N N N N N -11.542 -10.331 2.535  1.501  -0.466 0.192  O15 WCQ 26 
WCQ O26 O3  O 0 1 N N N N N N -7.711  -6.098  0.096  7.167  2.252  -0.431 O26 WCQ 27 
WCQ O28 O4  O 0 1 N N N N N N -9.410  -5.738  1.612  5.285  3.159  0.451  O28 WCQ 28 
WCQ H1  H1  H 0 1 N N N N N N -13.227 -9.746  0.291  -2.469 -0.923 0.802  H1  WCQ 29 
WCQ H2  H2  H 0 1 N N N N N N -15.005 -9.957  0.436  -2.340 -0.940 -0.974 H2  WCQ 30 
WCQ H3  H3  H 0 1 N N N N N N -13.831 -9.390  2.626  -0.587 0.809  -0.863 H3  WCQ 31 
WCQ H4  H4  H 0 1 N N N N N N -14.781 -10.914 2.663  -0.715 0.826  0.912  H4  WCQ 32 
WCQ H5  H5  H 0 1 N N N N N N -11.444 -12.524 -2.401 -5.172 -0.130 2.971  H5  WCQ 33 
WCQ H6  H6  H 0 1 N N N N N N -11.757 -11.583 -0.903 -3.594 0.209  2.222  H6  WCQ 34 
WCQ H7  H7  H 0 1 N N N N N N -10.232 -10.388 -2.412 -4.315 2.090  3.668  H7  WCQ 35 
WCQ H8  H8  H 0 1 N N N N N N -11.465 -10.434 -3.718 -4.229 2.592  1.962  H8  WCQ 36 
WCQ H9  H9  H 0 1 N N N N N N -11.777 -9.493  -2.220 -5.808 2.252  2.711  H9  WCQ 37 
WCQ H10 H10 H 0 1 N N N N N N -12.743 -11.518 3.705  -0.061 -1.564 0.982  H10 WCQ 38 
WCQ H11 H11 H 0 1 N N N N N N -12.510 -12.065 2.009  0.068  -1.581 -0.793 H11 WCQ 39 
WCQ H12 H12 H 0 1 N N N N N N -11.073 -12.867 3.129  1.171  -3.063 0.184  H12 WCQ 40 
WCQ H13 H13 H 0 1 N N N N N N -8.862  -13.940 3.301  2.974  -4.725 0.329  H13 WCQ 41 
WCQ H14 H14 H 0 1 N N N N N N -6.836  -12.602 2.901  5.319  -4.005 0.503  H14 WCQ 42 
WCQ H15 H15 H 0 1 N N N N N N -7.018  -10.220 2.361  5.882  -1.615 0.531  H15 WCQ 43 
WCQ H16 H16 H 0 1 N N N N N N -10.073 -8.165  2.606  3.434  1.183  0.714  H16 WCQ 44 
WCQ H17 H17 H 0 1 N N N N N N -6.484  -8.518  0.982  6.986  -0.570 0.082  H17 WCQ 45 
WCQ H18 H18 H 0 1 N N N N N N -7.661  -9.376  -0.068 6.063  -0.604 -1.457 H18 WCQ 46 
WCQ H19 H19 H 0 1 N N N N N N -6.262  -7.225  -0.981 8.457  0.788  -1.177 H19 WCQ 47 
WCQ H20 H20 H 0 1 N N N N N N -7.965  -7.508  -1.478 7.161  1.312  -2.299 H20 WCQ 48 
WCQ H21 H21 H 0 1 N N N N N N -17.571 -12.224 -0.604 -3.409 0.648  -2.623 H21 WCQ 49 
WCQ H22 H22 H 0 1 N N N N N N -16.412 -12.820 0.379  -4.782 0.305  -3.528 H22 WCQ 50 
WCQ H23 H23 H 0 1 N N N N N N -16.676 -12.480 -4.967 -8.849 -0.575 -1.390 H23 WCQ 51 
WCQ H24 H24 H 0 1 N N N N N N -15.453 -11.531 -5.486 -8.964 -0.553 0.285  H24 WCQ 52 
# 
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 
WCQ C02 N01 SING N N 1  
WCQ N03 C02 DOUB Y N 2  
WCQ C04 N03 SING Y N 3  
WCQ N05 C04 SING N N 4  
WCQ N06 C04 DOUB Y N 5  
WCQ C07 N06 SING Y N 6  
WCQ C09 C08 SING N N 7  
WCQ C08 C07 SING N N 8  
WCQ C10 C07 DOUB Y N 9  
WCQ O11 C10 SING N N 10 
WCQ C12 O11 SING N N 11 
WCQ C13 C12 SING N N 12 
WCQ C14 C13 SING N N 13 
WCQ O15 C14 SING N N 14 
WCQ C16 O15 SING N N 15 
WCQ C17 C16 DOUB Y N 16 
WCQ C18 C17 SING Y N 17 
WCQ C19 C18 DOUB Y N 18 
WCQ C20 C19 SING Y N 19 
WCQ C21 C20 DOUB Y N 20 
WCQ C22 C21 SING N N 21 
WCQ C23 C22 DOUB N E 22 
WCQ C24 C23 SING N N 23 
WCQ C25 C24 SING N N 24 
WCQ O26 C25 SING N N 25 
WCQ C27 O26 SING N N 26 
WCQ O28 C27 DOUB N N 27 
WCQ C02 C10 SING Y N 28 
WCQ C16 C21 SING Y N 29 
WCQ C23 C27 SING N N 30 
WCQ C12 H1  SING N N 31 
WCQ C12 H2  SING N N 32 
WCQ C13 H3  SING N N 33 
WCQ C13 H4  SING N N 34 
WCQ C08 H5  SING N N 35 
WCQ C08 H6  SING N N 36 
WCQ C09 H7  SING N N 37 
WCQ C09 H8  SING N N 38 
WCQ C09 H9  SING N N 39 
WCQ C14 H10 SING N N 40 
WCQ C14 H11 SING N N 41 
WCQ C17 H12 SING N N 42 
WCQ C18 H13 SING N N 43 
WCQ C19 H14 SING N N 44 
WCQ C20 H15 SING N N 45 
WCQ C22 H16 SING N N 46 
WCQ C24 H17 SING N N 47 
WCQ C24 H18 SING N N 48 
WCQ C25 H19 SING N N 49 
WCQ C25 H20 SING N N 50 
WCQ N01 H21 SING N N 51 
WCQ N01 H22 SING N N 52 
WCQ N05 H23 SING N N 53 
WCQ N05 H24 SING N N 54 
# 
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 
WCQ InChI            InChI                1.06  "InChI=1S/C20H24N4O4/c1-2-15-17(18(21)24-20(22)23-15)27-10-5-9-26-16-7-4-3-6-13(16)12-14-8-11-28-19(14)25/h3-4,6-7,12H,2,5,8-11H2,1H3,(H4,21,22,23,24)/b14-12+" 
WCQ InChIKey         InChI                1.06  IYGGQEQHKUVGBG-WYMLVPIESA-N                                                                                                                                     
WCQ SMILES_CANONICAL CACTVS               3.385 "CCc1nc(N)nc(N)c1OCCCOc2ccccc2\C=C3/CCOC3=O"                                                                                                                    
WCQ SMILES           CACTVS               3.385 "CCc1nc(N)nc(N)c1OCCCOc2ccccc2C=C3CCOC3=O"                                                                                                                      
WCQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2/C=C/3\CCOC3=O"                                                                                                                 
WCQ SMILES           "OpenEye OEToolkits" 2.0.7 "CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2C=C3CCOC3=O"                                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           WCQ 
_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~{E})-3-[[2-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]phenyl]methylidene]oxolan-2-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 
WCQ "Create component" 2023-09-28 PDBJ 
WCQ "Initial release"  2024-09-11 RCSB 
# 
