data_YQN
# 
_chem_comp.id                                    YQN 
_chem_comp.name                                  "~{N}-(4-~{tert}-butylphenyl)-~{N}-[(1~{S})-2-(cyclohexylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-2,6-bis(oxidanylidene)-5~{H}-pyrimidine-5-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H33 N5 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-06-20 
_chem_comp.pdbx_modified_date                    2024-01-26 
_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                        503.593 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YQN 
_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        8PH4 
_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 
YQN C10 C1  C 0 1 N N N N N N 26.296 -11.866 -6.223  -4.204 -3.817 -1.964 C10 YQN 1  
YQN C13 C2  C 0 1 Y N N N N N 23.383 -9.122  -5.265  -2.155 -0.913 1.091  C13 YQN 2  
YQN C15 C3  C 0 1 Y N N N N N 20.590 -8.660  -6.754  0.708  -1.772 1.240  C15 YQN 3  
YQN C20 C4  C 0 1 Y N N N N N 20.538 -9.983  -7.180  0.897  -2.419 2.452  C20 YQN 4  
YQN C21 C5  C 0 1 N N N N N N 18.893 -9.073  -4.976  2.157  -0.099 0.164  C21 YQN 5  
YQN C24 C6  C 0 1 N N N N N N 16.166 -10.433 -6.400  5.480  -1.598 -0.307 C24 YQN 6  
YQN C26 C7  C 0 1 N N N N N N 13.702 -9.950  -6.256  7.348  -0.068 -0.948 C26 YQN 7  
YQN C28 C8  C 0 1 N N N N N N 15.303 -8.441  -5.018  5.175  0.877  -0.156 C28 YQN 8  
YQN C02 C9  C 0 1 N N N N N N 21.167 -7.655  -3.166  -0.205 1.732  0.507  C02 YQN 9  
YQN C04 C10 C 0 1 Y N N N N N 22.219 -9.463  -4.583  -1.292 -0.355 0.157  C04 YQN 10 
YQN C05 C11 C 0 1 Y N N N N N 22.028 -10.766 -4.146  -1.531 -0.535 -1.199 C05 YQN 11 
YQN C06 C12 C 0 1 Y N N N N N 23.001 -11.725 -4.375  -2.626 -1.267 -1.615 C06 YQN 12 
YQN C07 C13 C 0 1 Y N N N N N 24.158 -11.379 -5.053  -3.484 -1.821 -0.682 C07 YQN 13 
YQN C08 C14 C 0 1 N N N N N N 25.216 -12.445 -5.310  -4.677 -2.619 -1.139 C08 YQN 14 
YQN C09 C15 C 0 1 N N N N N N 24.511 -13.618 -5.994  -5.584 -1.735 -1.997 C09 YQN 15 
YQN C11 C16 C 0 1 N N N N N N 25.845 -12.906 -3.994  -5.456 -3.116 0.081  C11 YQN 16 
YQN C12 C17 C 0 1 Y N N N N N 24.350 -10.082 -5.501  -3.245 -1.648 0.669  C12 YQN 17 
YQN C14 C18 C 0 1 N N S N N N 20.121 -8.265  -5.345  0.999  -0.299 1.107  C14 YQN 18 
YQN C16 C19 C 0 1 Y N N N N N 21.072 -7.688  -7.617  0.254  -2.496 0.154  C16 YQN 19 
YQN C18 C20 C 0 1 Y N N N N N 21.440 -9.249  -9.258  0.161  -4.432 1.400  C18 YQN 20 
YQN C19 C21 C 0 1 Y N N N N N 20.976 -10.273 -8.459  0.617  -3.774 2.528  C19 YQN 21 
YQN C23 C22 C 0 1 N N N N N N 16.421 -9.464  -5.247  4.482  -0.449 -0.473 C23 YQN 22 
YQN C25 C23 C 0 1 N N N N N N 14.764 -11.037 -6.391  6.655  -1.395 -1.265 C25 YQN 23 
YQN C27 C24 C 0 1 N N N N N N 13.922 -9.098  -5.005  6.351  1.081  -1.114 C27 YQN 24 
YQN C30 C25 C 0 1 N N N N N N 22.279 -7.825  -2.157  -1.448 2.441  0.034  C30 YQN 25 
YQN C31 C26 C 0 1 N N N N N N 22.196 -8.773  -1.010  -2.267 2.821  1.253  C31 YQN 26 
YQN C33 C27 C 0 1 N N N N N N 24.524 -8.045  -0.289  -2.140 5.034  0.596  C33 YQN 27 
YQN C35 C28 C 0 1 N N N N N N 23.493 -6.995  -2.370  -1.025 3.584  -0.871 C35 YQN 28 
YQN N03 N1  N 0 1 N N N N N N 21.175 -8.467  -4.354  -0.184 0.387  0.582  N03 YQN 29 
YQN N17 N2  N 0 1 Y N N N N N 21.477 -8.001  -8.831  -0.002 -3.785 0.263  N17 YQN 30 
YQN N22 N3  N 0 1 N N N N N N 17.621 -8.721  -5.572  3.357  -0.644 0.445  N22 YQN 31 
YQN N32 N4  N 0 1 N N N N N N 23.310 -8.877  -0.081  -2.544 4.074  1.433  N32 YQN 32 
YQN N34 N5  N 0 1 N N N N N N 24.603 -7.106  -1.439  -1.414 4.827  -0.511 N34 YQN 33 
YQN O01 O1  O 0 1 N N N N N N 20.323 -6.839  -3.008  0.777  2.372  0.819  O01 YQN 34 
YQN O29 O2  O 0 1 N N N N N N 18.987 -9.973  -4.223  2.008  0.553  -0.848 O29 YQN 35 
YQN O36 O3  O 0 1 N N N N N N 23.545 -6.246  -3.297  -0.368 3.390  -1.871 O36 YQN 36 
YQN O37 O4  O 0 1 N N N N N N 25.440 -8.118  0.462   -2.454 6.179  0.858  O37 YQN 37 
YQN H1  H1  H 0 1 N N N N N N 26.792 -11.025 -5.717  -3.558 -4.447 -1.353 H1  YQN 38 
YQN H2  H2  H 0 1 N N N N N N 27.038 -12.645 -6.453  -5.067 -4.395 -2.295 H2  YQN 39 
YQN H3  H3  H 0 1 N N N N N N 25.835 -11.512 -7.157  -3.649 -3.463 -2.833 H3  YQN 40 
YQN H4  H4  H 0 1 N N N N N N 23.531 -8.109  -5.609  -1.972 -0.775 2.147  H4  YQN 41 
YQN H5  H5  H 0 1 N N N N N N 20.166 -10.762 -6.530  1.255  -1.879 3.317  H5  YQN 42 
YQN H6  H6  H 0 1 N N N N N N 16.898 -11.252 -6.335  5.846  -1.615 0.720  H6  YQN 43 
YQN H7  H7  H 0 1 N N N N N N 16.305 -9.891  -7.347  4.987  -2.543 -0.533 H7  YQN 44 
YQN H8  H8  H 0 1 N N N N N N 13.743 -9.300  -7.142  7.715  -0.085 0.078  H8  YQN 45 
YQN H9  H9  H 0 1 N N N N N N 12.712 -10.425 -6.195  8.185  0.077  -1.630 H9  YQN 46 
YQN H10 H10 H 0 1 N N N N N N 15.469 -7.943  -4.051  4.464  1.696  -0.274 H10 YQN 47 
YQN H11 H11 H 0 1 N N N N N N 15.334 -7.694  -5.825  5.542  0.860  0.871  H11 YQN 48 
YQN H12 H12 H 0 1 N N N N N N 21.119 -11.033 -3.627  -0.862 -0.102 -1.928 H12 YQN 49 
YQN H13 H13 H 0 1 N N N N N N 22.858 -12.737 -4.027  -2.812 -1.407 -2.669 H13 YQN 50 
YQN H14 H14 H 0 1 N N N N N N 23.738 -14.023 -5.324  -6.447 -2.312 -2.328 H14 YQN 51 
YQN H15 H15 H 0 1 N N N N N N 24.043 -13.271 -6.927  -5.921 -0.881 -1.409 H15 YQN 52 
YQN H16 H16 H 0 1 N N N N N N 25.246 -14.404 -6.223  -5.029 -1.381 -2.866 H16 YQN 53 
YQN H17 H17 H 0 1 N N N N N N 25.065 -13.322 -3.340  -4.810 -3.746 0.692  H17 YQN 54 
YQN H18 H18 H 0 1 N N N N N N 26.601 -13.678 -4.200  -5.793 -2.263 0.669  H18 YQN 55 
YQN H19 H19 H 0 1 N N N N N N 26.322 -12.049 -3.496  -6.319 -3.694 -0.250 H19 YQN 56 
YQN H20 H20 H 0 1 N N N N N N 25.253 -9.821  -6.033  -3.917 -2.082 1.395  H20 YQN 57 
YQN H21 H21 H 0 1 N N N N N N 19.843 -7.201  -5.363  1.252  0.111  2.085  H21 YQN 58 
YQN H22 H22 H 0 1 N N N N N N 21.116 -6.660  -7.290  0.108  -2.001 -0.794 H22 YQN 59 
YQN H23 H23 H 0 1 N N N N N N 21.781 -9.474  -10.258 -0.059 -5.488 1.451  H23 YQN 60 
YQN H24 H24 H 0 1 N N N N N N 20.955 -11.288 -8.828  0.749  -4.309 3.457  H24 YQN 61 
YQN H25 H25 H 0 1 N N N N N N 16.572 -10.040 -4.322  4.116  -0.432 -1.499 H25 YQN 62 
YQN H26 H26 H 0 1 N N N N N N 14.602 -11.584 -7.332  7.366  -2.213 -1.147 H26 YQN 63 
YQN H27 H27 H 0 1 N N N N N N 14.677 -11.732 -5.543  6.289  -1.377 -2.291 H27 YQN 64 
YQN H28 H28 H 0 1 N N N N N N 13.152 -8.313  -4.965  6.844  2.026  -0.888 H28 YQN 65 
YQN H29 H29 H 0 1 N N N N N N 13.838 -9.739  -4.115  5.984  1.098  -2.140 H29 YQN 66 
YQN H30 H30 H 0 1 N N N N N N 21.841 -7.030  -1.536  -2.031 1.739  -0.561 H30 YQN 67 
YQN H31 H31 H 0 1 N N N N N N 21.313 -9.379  -0.870  -2.609 2.069  1.949  H31 YQN 68 
YQN H32 H32 H 0 1 N N N N N N 17.571 -7.957  -6.215  3.475  -1.165 1.254  H32 YQN 69 
YQN H33 H33 H 0 1 N N N N N N 25.423 -6.549  -1.572  -1.164 5.584  -1.064 H33 YQN 70 
# 
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 
YQN C18 N17 DOUB Y N 1  
YQN C18 C19 SING Y N 2  
YQN N17 C16 SING Y N 3  
YQN C19 C20 DOUB Y N 4  
YQN C16 C15 DOUB Y N 5  
YQN C20 C15 SING Y N 6  
YQN C15 C14 SING N N 7  
YQN C24 C25 SING N N 8  
YQN C24 C23 SING N N 9  
YQN C25 C26 SING N N 10 
YQN C26 C27 SING N N 11 
YQN C10 C08 SING N N 12 
YQN C09 C08 SING N N 13 
YQN N22 C23 SING N N 14 
YQN N22 C21 SING N N 15 
YQN C12 C13 DOUB Y N 16 
YQN C12 C07 SING Y N 17 
YQN C14 C21 SING N N 18 
YQN C14 N03 SING N N 19 
YQN C08 C07 SING N N 20 
YQN C08 C11 SING N N 21 
YQN C13 C04 SING Y N 22 
YQN C23 C28 SING N N 23 
YQN C07 C06 DOUB Y N 24 
YQN C28 C27 SING N N 25 
YQN C21 O29 DOUB N N 26 
YQN C04 N03 SING N N 27 
YQN C04 C05 DOUB Y N 28 
YQN C06 C05 SING Y N 29 
YQN N03 C02 SING N N 30 
YQN O36 C35 DOUB N N 31 
YQN C02 O01 DOUB N N 32 
YQN C02 C30 SING N N 33 
YQN C35 C30 SING N N 34 
YQN C35 N34 SING N N 35 
YQN C30 C31 SING N N 36 
YQN N34 C33 SING N N 37 
YQN C31 N32 DOUB N N 38 
YQN C33 N32 SING N N 39 
YQN C33 O37 DOUB N N 40 
YQN C10 H1  SING N N 41 
YQN C10 H2  SING N N 42 
YQN C10 H3  SING N N 43 
YQN C13 H4  SING N N 44 
YQN C20 H5  SING N N 45 
YQN C24 H6  SING N N 46 
YQN C24 H7  SING N N 47 
YQN C26 H8  SING N N 48 
YQN C26 H9  SING N N 49 
YQN C28 H10 SING N N 50 
YQN C28 H11 SING N N 51 
YQN C05 H12 SING N N 52 
YQN C06 H13 SING N N 53 
YQN C09 H14 SING N N 54 
YQN C09 H15 SING N N 55 
YQN C09 H16 SING N N 56 
YQN C11 H17 SING N N 57 
YQN C11 H18 SING N N 58 
YQN C11 H19 SING N N 59 
YQN C12 H20 SING N N 60 
YQN C14 H21 SING N N 61 
YQN C16 H22 SING N N 62 
YQN C18 H23 SING N N 63 
YQN C19 H24 SING N N 64 
YQN C23 H25 SING N N 65 
YQN C25 H26 SING N N 66 
YQN C25 H27 SING N N 67 
YQN C27 H28 SING N N 68 
YQN C27 H29 SING N N 69 
YQN C30 H30 SING N N 70 
YQN C31 H31 SING N N 71 
YQN N22 H32 SING N N 72 
YQN N34 H33 SING N N 73 
# 
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 
YQN InChI            InChI                1.06  "InChI=1S/C28H33N5O4/c1-28(2,3)19-11-13-21(14-12-19)33(26(36)22-17-30-27(37)32-24(22)34)23(18-8-7-15-29-16-18)25(35)31-20-9-5-4-6-10-20/h7-8,11-17,20,22-23H,4-6,9-10H2,1-3H3,(H,31,35)(H,32,34,37)/t22-,23-/m0/s1" 
YQN InChIKey         InChI                1.06  IZDUHWAQOVIQDS-GOTSBHOMSA-N                                                                                                                                                                                         
YQN SMILES_CANONICAL CACTVS               3.385 "CC(C)(C)c1ccc(cc1)N([C@H](C(=O)NC2CCCCC2)c3cccnc3)C(=O)[C@H]4C=NC(=O)NC4=O"                                                                                                                                        
YQN SMILES           CACTVS               3.385 "CC(C)(C)c1ccc(cc1)N([CH](C(=O)NC2CCCCC2)c3cccnc3)C(=O)[CH]4C=NC(=O)NC4=O"                                                                                                                                          
YQN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)c1ccc(cc1)N([C@@H](c2cccnc2)C(=O)NC3CCCCC3)C(=O)C4C=NC(=O)NC4=O"                                                                                                                                           
YQN SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(C)c1ccc(cc1)N(C(c2cccnc2)C(=O)NC3CCCCC3)C(=O)C4C=NC(=O)NC4=O"                                                                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           YQN 
_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        "~{N}-(4-~{tert}-butylphenyl)-~{N}-[(1~{S})-2-(cyclohexylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-2,6-bis(oxidanylidene)-5~{H}-pyrimidine-5-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
YQN "Create component" 2023-06-20 PDBE 
YQN "Initial release"  2024-01-31 RCSB 
# 
