data_A1D6J
# 
_chem_comp.id                                    A1D6J 
_chem_comp.name                                  "2,4-dimethyl-6-[6-(oxan-4-yl)-1-[(1~{S})-1-phenylethyl]imidazo[4,5-c]pyridin-2-yl]pyridazin-3-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H27 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "BRD4 Inhibitor-10" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-01 
_chem_comp.pdbx_modified_date                    2024-03-08 
_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                        429.514 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D6J 
_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        8YHS 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
# 
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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1D6J N1  N1  N 0 1 N N N N N N -9.182  4.568  -1.416 -3.493 -0.706 0.144  N1  A1D6J 1  
A1D6J O1  O1  O 0 1 N N N N N N -8.532  1.124  -1.800 -6.892 -0.683 0.161  O1  A1D6J 2  
A1D6J C2  C1  C 0 1 N N N N N N -7.750  2.571  -0.096 -5.503 1.126  0.029  C2  A1D6J 3  
A1D6J N3  N2  N 0 1 Y N N N N N -8.521  6.624  1.340  -1.340 2.221  0.055  N3  A1D6J 4  
A1D6J C4  C2  C 0 1 N N N N N N -8.467  4.859  -0.353 -3.184 0.567  0.055  C4  A1D6J 5  
A1D6J C5  C3  C 0 1 N N N N N N -8.504  2.254  -1.278 -5.747 -0.262 0.126  C5  A1D6J 6  
A1D6J C6  C4  C 0 1 N N N N N N -10.035 3.045  -3.055 -4.973 -2.554 0.278  C6  A1D6J 7  
A1D6J C8  C5  C 0 1 Y N N N N N -8.576  8.014  1.300  0.012  2.239  0.005  C8  A1D6J 8  
A1D6J C10 C6  C 0 1 Y N N N N N -8.628  10.667 0.731  2.686  1.700  -0.117 C10 A1D6J 9  
A1D6J C11 C7  C 0 1 Y N N N N N -8.578  9.783  -0.331 1.806  0.638  -0.128 C11 A1D6J 10 
A1D6J C12 C8  C 0 1 Y N N N N N -8.553  8.432  -0.026 0.442  0.898  -0.067 C12 A1D6J 11 
A1D6J C13 C9  C 0 1 N N S N N N -8.429  7.311  -2.253 -0.756 -1.336 -0.114 C13 A1D6J 12 
A1D6J C14 C10 C 0 1 N N N N N N -9.687  7.925  -2.863 -1.354 -1.769 -1.454 C14 A1D6J 13 
A1D6J C15 C11 C 0 1 Y N N N N N -7.134  7.971  -2.705 0.635  -1.901 0.022  C15 A1D6J 14 
A1D6J C16 C12 C 0 1 Y N N N N N -7.102  8.874  -3.759 1.077  -2.361 1.248  C16 A1D6J 15 
A1D6J C17 C13 C 0 1 Y N N N N N -5.906  9.455  -4.160 2.353  -2.879 1.373  C17 A1D6J 16 
A1D6J C1  C14 C 0 1 N N N N N N -6.969  1.486  0.600  -6.640 2.113  -0.032 C1  A1D6J 17 
A1D6J C3  C15 C 0 1 N N N N N N -7.744  3.891  0.343  -4.206 1.545  -0.007 C3  A1D6J 18 
A1D6J N2  N3  N 0 1 N N N N N N -9.217  3.278  -1.857 -4.709 -1.117 0.178  N2  A1D6J 19 
A1D6J C7  C16 C 0 1 Y N N N N N -8.497  6.251  0.074  -1.765 0.982  0.019  C7  A1D6J 20 
A1D6J C9  C17 C 0 1 Y N N N N N -8.625  8.956  2.303  0.975  3.250  0.011  C9  A1D6J 21 
A1D6J N4  N4  N 0 1 Y N N N N N -8.681  10.256 2.007  2.255  2.948  -0.049 N4  A1D6J 22 
A1D6J N5  N5  N 0 1 Y N N N N N -8.504  7.305  -0.796 -0.696 0.127  -0.056 N5  A1D6J 23 
A1D6J C18 C18 C 0 1 Y N N N N N -4.725  9.125  -3.536 3.185  -2.938 0.271  C18 A1D6J 24 
A1D6J C19 C19 C 0 1 Y N N N N N -4.743  8.234  -2.489 2.743  -2.479 -0.956 C19 A1D6J 25 
A1D6J C20 C20 C 0 1 Y N N N N N -5.942  7.670  -2.070 1.466  -1.965 -1.081 C20 A1D6J 26 
A1D6J C21 C21 C 0 1 N N N N N N -8.691  12.166 0.516  4.168  1.432  -0.183 C21 A1D6J 27 
A1D6J C22 C22 C 0 1 N N N N N N -10.039 12.674 1.031  4.693  1.109  1.219  C22 A1D6J 28 
A1D6J C23 C23 C 0 1 N N N N N N -10.113 14.170 0.867  6.182  0.762  1.129  C23 A1D6J 29 
A1D6J O2  O2  O 0 1 N N N N N N -9.040  14.818 1.548  6.360  -0.337 0.234  O2  A1D6J 30 
A1D6J C24 C24 C 0 1 N N N N N N -7.778  14.425 1.029  5.930  -0.076 -1.104 C24 A1D6J 31 
A1D6J C25 C25 C 0 1 N N N N N N -7.569  12.939 1.213  4.432  0.237  -1.104 C25 A1D6J 32 
A1D6J H7  H1  H 0 1 N N N N N N -10.483 3.994  -3.384 -4.028 -3.096 0.310  H7  A1D6J 33 
A1D6J H6  H2  H 0 1 N N N N N N -9.402  2.641  -3.858 -5.539 -2.757 1.187  H6  A1D6J 34 
A1D6J H5  H3  H 0 1 N N N N N N -10.833 2.325  -2.820 -5.549 -2.878 -0.589 H5  A1D6J 35 
A1D6J H9  H4  H 0 1 N N N N N N -8.559  10.131 -1.353 2.171  -0.377 -0.185 H9  A1D6J 36 
A1D6J H10 H5  H 0 1 N N N N N N -8.389  6.265  -2.590 -1.380 -1.707 0.699  H10 A1D6J 37 
A1D6J H13 H6  H 0 1 N N N N N N -9.605  7.917  -3.960 -1.472 -2.853 -1.466 H13 A1D6J 38 
A1D6J H12 H7  H 0 1 N N N N N N -10.566 7.339  -2.557 -2.326 -1.296 -1.588 H12 A1D6J 39 
A1D6J H11 H8  H 0 1 N N N N N N -9.797  8.961  -2.511 -0.688 -1.468 -2.263 H11 A1D6J 40 
A1D6J H14 H9  H 0 1 N N N N N N -8.017  9.128  -4.273 0.427  -2.314 2.109  H14 A1D6J 41 
A1D6J H15 H10 H 0 1 N N N N N N -5.903  10.172 -4.968 2.699  -3.237 2.331  H15 A1D6J 42 
A1D6J H2  H11 H 0 1 N N N N N N -7.124  0.530  0.079  -6.920 2.281  -1.072 H2  A1D6J 43 
A1D6J H1  H12 H 0 1 N N N N N N -5.899  1.740  0.589  -7.496 1.716  0.515  H1  A1D6J 44 
A1D6J H3  H13 H 0 1 N N N N N N -7.314  1.396  1.641  -6.328 3.056  0.417  H3  A1D6J 45 
A1D6J H4  H14 H 0 1 N N N N N N -7.180  4.166  1.222  -3.965 2.595  -0.080 H4  A1D6J 46 
A1D6J H8  H15 H 0 1 N N N N N N -8.618  8.641  3.336  0.669  4.285  0.065  H8  A1D6J 47 
A1D6J H16 H16 H 0 1 N N N N N N -3.794  9.561  -3.865 4.182  -3.342 0.368  H16 A1D6J 48 
A1D6J H17 H17 H 0 1 N N N N N N -3.822  7.971  -1.990 3.393  -2.525 -1.816 H17 A1D6J 49 
A1D6J H18 H18 H 0 1 N N N N N N -5.943  6.985  -1.235 1.118  -1.610 -2.040 H18 A1D6J 50 
A1D6J H19 H19 H 0 1 N N N N N N -8.633  12.368 -0.564 4.680  2.313  -0.571 H19 A1D6J 51 
A1D6J H20 H20 H 0 1 N N N N N N -10.851 12.203 0.458  4.560  1.975  1.867  H20 A1D6J 52 
A1D6J H21 H21 H 0 1 N N N N N N -10.144 12.417 2.095  4.145  0.260  1.626  H21 A1D6J 53 
A1D6J H23 H22 H 0 1 N N N N N N -10.059 14.417 -0.204 6.735  1.625  0.760  H23 A1D6J 54 
A1D6J H22 H23 H 0 1 N N N N N N -11.068 14.529 1.278  6.551  0.489  2.118  H22 A1D6J 55 
A1D6J H25 H24 H 0 1 N N N N N N -7.737  14.666 -0.043 6.480  0.776  -1.502 H25 A1D6J 56 
A1D6J H24 H25 H 0 1 N N N N N N -6.983  14.971 1.559  6.118  -0.953 -1.724 H24 A1D6J 57 
A1D6J H26 H26 H 0 1 N N N N N N -7.574  12.700 2.287  3.878  -0.630 -0.743 H26 A1D6J 58 
A1D6J H27 H27 H 0 1 N N N N N N -6.601  12.650 0.777  4.110  0.480  -2.117 H27 A1D6J 59 
# 
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 
A1D6J C1  C2  SING N N 1  
A1D6J C2  C3  DOUB N N 2  
A1D6J C2  C5  SING N N 3  
A1D6J C3  C4  SING N N 4  
A1D6J C4  N1  DOUB N N 5  
A1D6J C4  C7  SING N N 6  
A1D6J N1  N2  SING N N 7  
A1D6J N2  C5  SING N N 8  
A1D6J N2  C6  SING N N 9  
A1D6J C5  O1  DOUB N N 10 
A1D6J C7  N3  DOUB Y N 11 
A1D6J C7  N5  SING Y N 12 
A1D6J N3  C8  SING Y N 13 
A1D6J C8  C9  DOUB Y N 14 
A1D6J C8  C12 SING Y N 15 
A1D6J C9  N4  SING Y N 16 
A1D6J N4  C10 DOUB Y N 17 
A1D6J C10 C11 SING Y N 18 
A1D6J C10 C21 SING N N 19 
A1D6J C11 C12 DOUB Y N 20 
A1D6J C12 N5  SING Y N 21 
A1D6J N5  C13 SING N N 22 
A1D6J C13 C14 SING N N 23 
A1D6J C13 C15 SING N N 24 
A1D6J C15 C16 DOUB Y N 25 
A1D6J C15 C20 SING Y N 26 
A1D6J C16 C17 SING Y N 27 
A1D6J C17 C18 DOUB Y N 28 
A1D6J C18 C19 SING Y N 29 
A1D6J C19 C20 DOUB Y N 30 
A1D6J C21 C22 SING N N 31 
A1D6J C21 C25 SING N N 32 
A1D6J C22 C23 SING N N 33 
A1D6J C23 O2  SING N N 34 
A1D6J O2  C24 SING N N 35 
A1D6J C24 C25 SING N N 36 
A1D6J C6  H7  SING N N 37 
A1D6J C6  H6  SING N N 38 
A1D6J C6  H5  SING N N 39 
A1D6J C11 H9  SING N N 40 
A1D6J C13 H10 SING N N 41 
A1D6J C14 H13 SING N N 42 
A1D6J C14 H12 SING N N 43 
A1D6J C14 H11 SING N N 44 
A1D6J C16 H14 SING N N 45 
A1D6J C17 H15 SING N N 46 
A1D6J C1  H2  SING N N 47 
A1D6J C1  H1  SING N N 48 
A1D6J C1  H3  SING N N 49 
A1D6J C3  H4  SING N N 50 
A1D6J C9  H8  SING N N 51 
A1D6J C18 H16 SING N N 52 
A1D6J C19 H17 SING N N 53 
A1D6J C20 H18 SING N N 54 
A1D6J C21 H19 SING N N 55 
A1D6J C22 H20 SING N N 56 
A1D6J C22 H21 SING N N 57 
A1D6J C23 H23 SING N N 58 
A1D6J C23 H22 SING N N 59 
A1D6J C24 H25 SING N N 60 
A1D6J C24 H24 SING N N 61 
A1D6J C25 H26 SING N N 62 
A1D6J C25 H27 SING N N 63 
# 
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 
A1D6J InChI            InChI                1.06  "InChI=1S/C25H27N5O2/c1-16-13-21(28-29(3)25(16)31)24-27-22-15-26-20(19-9-11-32-12-10-19)14-23(22)30(24)17(2)18-7-5-4-6-8-18/h4-8,13-15,17,19H,9-12H2,1-3H3/t17-/m0/s1" 
A1D6J InChIKey         InChI                1.06  QNFGQQDKBYVNAS-KRWDZBQOSA-N                                                                                                                                            
A1D6J SMILES_CANONICAL CACTVS               3.385 "C[C@H](n1c2cc(ncc2nc1C3=NN(C)C(=O)C(=C3)C)C4CCOCC4)c5ccccc5"                                                                                                          
A1D6J SMILES           CACTVS               3.385 "C[CH](n1c2cc(ncc2nc1C3=NN(C)C(=O)C(=C3)C)C4CCOCC4)c5ccccc5"                                                                                                           
A1D6J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1=CC(=NN(C1=O)C)c2nc3cnc(cc3n2[C@@H](C)c4ccccc4)C5CCOCC5"                                                                                                           
A1D6J SMILES           "OpenEye OEToolkits" 2.0.7 "CC1=CC(=NN(C1=O)C)c2nc3cnc(cc3n2C(C)c4ccccc4)C5CCOCC5"                                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1D6J 
_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        "2,4-dimethyl-6-[6-(oxan-4-yl)-1-[(1~{S})-1-phenylethyl]imidazo[4,5-c]pyridin-2-yl]pyridazin-3-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 
A1D6J "Create component" 2024-03-01 PDBC 
A1D6J "Initial release"  2024-03-13 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1D6J 
_pdbx_chem_comp_synonyms.name         "BRD4 Inhibitor-10" 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
