data_A1AMJ
# 
_chem_comp.id                                    A1AMJ 
_chem_comp.name                                  "N-ethyl-4-{[(1S)-2-methyl-1-(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)propyl]amino}-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H25 N7 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-11 
_chem_comp.pdbx_modified_date                    2024-05-10 
_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                        419.480 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AMJ 
_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        7H0H 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
A1AMJ N1  N1  N 0 1 N N N N N N -10.073 -8.454  17.514 0.197  -0.710 0.391  N1  A1AMJ 1  
A1AMJ N3  N2  N 0 1 N N N N N N -9.675  -9.932  11.226 -6.493 1.414  -0.805 N3  A1AMJ 2  
A1AMJ C4  C1  C 0 1 Y N N N N N -13.026 -8.991  18.530 3.068  0.470  0.209  C4  A1AMJ 3  
A1AMJ C5  C2  C 0 1 Y N N N N N -12.146 -7.868  18.617 2.546  -0.771 -0.210 C5  A1AMJ 4  
A1AMJ C6  C3  C 0 1 Y N N N N N -10.837 -7.551  18.196 1.273  -1.372 -0.164 C6  A1AMJ 5  
A1AMJ C7  C4  C 0 1 N N S N N N -8.703  -8.219  17.060 -1.119 -1.352 0.429  C7  A1AMJ 6  
A1AMJ C8  C5  C 0 1 Y N N N N N -8.583  -8.173  15.551 -2.192 -0.296 0.492  C8  A1AMJ 7  
A1AMJ C10 C6  C 0 1 Y N N N N N -7.709  -7.168  13.533 -2.970 1.809  1.357  C10 A1AMJ 8  
A1AMJ C13 C7  C 0 1 N N N N N N -10.303 -10.923 10.354 -7.759 1.354  -1.541 C13 A1AMJ 9  
A1AMJ C15 C8  C 0 1 Y N N N N N -9.162  -9.075  13.398 -4.342 0.521  -0.171 C15 A1AMJ 10 
A1AMJ C17 C9  C 0 1 N N N N N N -7.739  -9.242  17.699 -1.213 -2.249 1.665  C17 A1AMJ 11 
A1AMJ C20 C10 C 0 1 Y N N N N N -11.083 -5.493  19.193 2.158  -3.234 -1.201 C20 A1AMJ 12 
A1AMJ C21 C11 C 0 1 Y N N N N N -12.818 -6.877  19.345 3.609  -1.495 -0.789 C21 A1AMJ 13 
A1AMJ O1  O1  O 0 1 N N N N N N -10.568 -10.935 13.053 -5.818 -0.551 -1.646 O1  A1AMJ 14 
A1AMJ C14 C12 C 0 1 N N N N N N -9.872  -10.062 12.585 -5.596 0.409  -0.932 C14 A1AMJ 15 
A1AMJ C12 C13 C 0 1 N N N N N N -8.902  -8.940  10.707 -6.228 2.482  -0.008 C12 A1AMJ 16 
A1AMJ N2  N3  N 0 1 N N N N N N -8.278  -8.037  11.375 -5.129 2.611  0.671  N2  A1AMJ 17 
A1AMJ C11 C14 C 0 1 Y N N N N N -8.393  -8.101  12.762 -4.152 1.671  0.628  C11 A1AMJ 18 
A1AMJ C9  C15 C 0 1 Y N N N N N -7.820  -7.204  14.913 -2.004 0.830  1.283  C9  A1AMJ 19 
A1AMJ C16 C16 C 0 1 Y N N N N N -9.257  -9.112  14.782 -3.354 -0.458 -0.231 C16 A1AMJ 20 
A1AMJ C19 C17 C 0 1 N N N N N N -6.298  -8.973  17.301 -2.588 -2.920 1.705  C19 A1AMJ 21 
A1AMJ C18 C18 C 0 1 N N N N N N -7.854  -9.246  19.220 -0.124 -3.321 1.602  C18 A1AMJ 22 
A1AMJ N4  N4  N 0 1 Y N N N N N -10.324 -6.340  18.481 1.133  -2.594 -0.669 N4  A1AMJ 23 
A1AMJ N5  N5  N 0 1 Y N N N N N -12.320 -5.675  19.671 3.365  -2.714 -1.266 N5  A1AMJ 24 
A1AMJ N6  N6  N 0 1 Y N N N N N -14.052 -7.365  19.697 4.725  -0.710 -0.716 N6  A1AMJ 25 
A1AMJ C3  C19 C 0 1 Y N N N N N -14.172 -8.655  19.205 4.390  0.490  -0.112 C3  A1AMJ 26 
A1AMJ C2  C20 C 0 1 N N N N N N -15.345 -9.497  19.480 5.315  1.600  0.149  C2  A1AMJ 27 
A1AMJ O   O2  O 0 1 N N N N N N -15.390 -10.645 19.042 4.914  2.611  0.696  O   A1AMJ 28 
A1AMJ N   N7  N 0 1 N N N N N N -16.348 -8.931  20.157 6.608  1.500  -0.218 N   A1AMJ 29 
A1AMJ C1  C21 C 0 1 N N N N N N -17.571 -9.656  20.497 7.531  2.608  0.042  C1  A1AMJ 30 
A1AMJ C   C22 C 0 1 N N N N N N -17.431 -10.423 21.794 8.925  2.241  -0.468 C   A1AMJ 31 
A1AMJ H9  H1  H 0 1 N N N N N N -10.024 -9.261  18.103 0.313  0.180  0.760  H9  A1AMJ 32 
A1AMJ H8  H2  H 0 1 N N N N N N -12.827 -9.926  18.028 2.517  1.264  0.693  H8  A1AMJ 33 
A1AMJ H   H3  H 0 1 N N N N N N -8.399  -7.230  17.433 -1.255 -1.955 -0.468 H   A1AMJ 34 
A1AMJ H11 H4  H 0 1 N N N N N N -7.094  -6.418  13.058 -2.812 2.680  1.975  H11 A1AMJ 35 
A1AMJ H13 H5  H 0 1 N N N N N N -10.881 -11.634 10.963 -8.509 0.850  -0.931 H13 A1AMJ 36 
A1AMJ H15 H6  H 0 1 N N N N N N -10.975 -10.415 9.646  -8.095 2.365  -1.768 H15 A1AMJ 37 
A1AMJ H14 H7  H 0 1 N N N N N N -9.525  -11.466 9.797  -7.614 0.801  -2.469 H14 A1AMJ 38 
A1AMJ H17 H8  H 0 1 N N N N N N -8.016  -10.242 17.332 -1.077 -1.646 2.563  H17 A1AMJ 39 
A1AMJ H24 H9  H 0 1 N N N N N N -10.635 -4.534  19.410 2.000  -4.225 -1.599 H24 A1AMJ 40 
A1AMJ H12 H10 H 0 1 N N N N N N -8.804  -8.909  9.632  -6.970 3.263  0.065  H12 A1AMJ 41 
A1AMJ H10 H11 H 0 1 N N N N N N -7.303  -6.463  15.505 -1.088 0.941  1.844  H10 A1AMJ 42 
A1AMJ H16 H12 H 0 1 N N N N N N -9.856  -9.872  15.261 -3.494 -1.336 -0.845 H16 A1AMJ 43 
A1AMJ H22 H13 H 0 1 N N N N N N -5.641  -9.719  17.773 -2.724 -3.523 0.807  H22 A1AMJ 44 
A1AMJ H21 H14 H 0 1 N N N N N N -6.201  -9.039  16.207 -2.655 -3.559 2.586  H21 A1AMJ 45 
A1AMJ H23 H15 H 0 1 N N N N N N -6.008  -7.966  17.634 -3.364 -2.156 1.750  H23 A1AMJ 46 
A1AMJ H18 H16 H 0 1 N N N N N N -7.155  -9.985  19.639 0.855  -2.843 1.573  H18 A1AMJ 47 
A1AMJ H19 H17 H 0 1 N N N N N N -7.608  -8.247  19.609 -0.191 -3.960 2.482  H19 A1AMJ 48 
A1AMJ H20 H18 H 0 1 N N N N N N -8.882  -9.509  19.509 -0.260 -3.924 0.704  H20 A1AMJ 49 
A1AMJ H1  H19 H 0 1 N N N N N N -14.747 -6.872  20.220 5.607  -0.953 -1.038 H1  A1AMJ 50 
A1AMJ H7  H20 H 0 1 N N N N N N -16.259 -7.976  20.442 6.928  0.695  -0.654 H7  A1AMJ 51 
A1AMJ H6  H21 H 0 1 N N N N N N -17.801 -10.365 19.688 7.179  3.502  -0.473 H6  A1AMJ 52 
A1AMJ H5  H22 H 0 1 N N N N N N -18.395 -8.935  20.598 7.575  2.800  1.114  H5  A1AMJ 53 
A1AMJ H3  H23 H 0 1 N N N N N N -18.371 -10.952 22.011 9.277  1.347  0.047  H3  A1AMJ 54 
A1AMJ H2  H24 H 0 1 N N N N N N -16.613 -11.152 21.702 8.881  2.049  -1.541 H2  A1AMJ 55 
A1AMJ H4  H25 H 0 1 N N N N N N -17.207 -9.722  22.612 9.612  3.065  -0.275 H4  A1AMJ 56 
# 
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 
A1AMJ C   C1  SING N N 1  
A1AMJ C1  N   SING N N 2  
A1AMJ N   C2  SING N N 3  
A1AMJ O   C2  DOUB N N 4  
A1AMJ C2  C3  SING N N 5  
A1AMJ C3  C4  DOUB Y N 6  
A1AMJ C4  C5  SING Y N 7  
A1AMJ C5  C6  DOUB Y N 8  
A1AMJ C6  N1  SING N N 9  
A1AMJ N1  C7  SING N N 10 
A1AMJ C7  C8  SING N N 11 
A1AMJ C8  C9  DOUB Y N 12 
A1AMJ C9  C10 SING Y N 13 
A1AMJ C10 C11 DOUB Y N 14 
A1AMJ C11 N2  SING N N 15 
A1AMJ N2  C12 DOUB N N 16 
A1AMJ C12 N3  SING N N 17 
A1AMJ C13 N3  SING N N 18 
A1AMJ N3  C14 SING N N 19 
A1AMJ C14 O1  DOUB N N 20 
A1AMJ C15 C14 SING N N 21 
A1AMJ C11 C15 SING Y N 22 
A1AMJ C16 C15 DOUB Y N 23 
A1AMJ C8  C16 SING Y N 24 
A1AMJ C17 C7  SING N N 25 
A1AMJ C18 C17 SING N N 26 
A1AMJ C19 C17 SING N N 27 
A1AMJ N4  C6  SING Y N 28 
A1AMJ C20 N4  DOUB Y N 29 
A1AMJ N5  C20 SING Y N 30 
A1AMJ C21 N5  DOUB Y N 31 
A1AMJ C5  C21 SING Y N 32 
A1AMJ N6  C21 SING Y N 33 
A1AMJ C3  N6  SING Y N 34 
A1AMJ N1  H9  SING N N 35 
A1AMJ C4  H8  SING N N 36 
A1AMJ C7  H   SING N N 37 
A1AMJ C10 H11 SING N N 38 
A1AMJ C13 H13 SING N N 39 
A1AMJ C13 H15 SING N N 40 
A1AMJ C13 H14 SING N N 41 
A1AMJ C17 H17 SING N N 42 
A1AMJ C20 H24 SING N N 43 
A1AMJ C12 H12 SING N N 44 
A1AMJ C9  H10 SING N N 45 
A1AMJ C16 H16 SING N N 46 
A1AMJ C19 H22 SING N N 47 
A1AMJ C19 H21 SING N N 48 
A1AMJ C19 H23 SING N N 49 
A1AMJ C18 H18 SING N N 50 
A1AMJ C18 H19 SING N N 51 
A1AMJ C18 H20 SING N N 52 
A1AMJ N6  H1  SING N N 53 
A1AMJ N   H7  SING N N 54 
A1AMJ C1  H6  SING N N 55 
A1AMJ C1  H5  SING N N 56 
A1AMJ C   H3  SING N N 57 
A1AMJ C   H2  SING N N 58 
A1AMJ C   H4  SING N N 59 
# 
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 
A1AMJ SMILES           ACDLabs              12.01 "CCNC(=O)c1cc2c([NH]1)ncnc2NC(c1ccc2N=CN(C)C(=O)c2c1)C(C)C"                                                                                                                     
A1AMJ InChI            InChI                1.06  "InChI=1S/C22H25N7O2/c1-5-23-21(30)17-9-15-19(27-17)24-10-25-20(15)28-18(12(2)3)13-6-7-16-14(8-13)22(31)29(4)11-26-16/h6-12,18H,5H2,1-4H3,(H,23,30)(H2,24,25,27,28)/t18-/m0/s1" 
A1AMJ InChIKey         InChI                1.06  QSOWSMQWVSSXPN-SFHVURJKSA-N                                                                                                                                                     
A1AMJ SMILES_CANONICAL CACTVS               3.385 "CCNC(=O)c1[nH]c2ncnc(N[C@@H](C(C)C)c3ccc4N=CN(C)C(=O)c4c3)c2c1"                                                                                                                
A1AMJ SMILES           CACTVS               3.385 "CCNC(=O)c1[nH]c2ncnc(N[CH](C(C)C)c3ccc4N=CN(C)C(=O)c4c3)c2c1"                                                                                                                  
A1AMJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCNC(=O)c1cc2c([nH]1)ncnc2N[C@H](c3ccc4c(c3)C(=O)N(C=N4)C)C(C)C"                                                                                                               
A1AMJ SMILES           "OpenEye OEToolkits" 2.0.7 "CCNC(=O)c1cc2c([nH]1)ncnc2NC(c3ccc4c(c3)C(=O)N(C=N4)C)C(C)C"                                                                                                                   
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1AMJ "SYSTEMATIC NAME" ACDLabs              12.01 "N-ethyl-4-{[(1S)-2-methyl-1-(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)propyl]amino}-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide"         
A1AMJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-ethyl-4-[[(1~{S})-2-methyl-1-(3-methyl-4-oxidanylidene-quinazolin-6-yl)propyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidine-6-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 
A1AMJ "Create component" 2024-04-11 RCSB 
A1AMJ "Initial release"  2024-05-15 RCSB 
# 
