data_A1AK1
# 
_chem_comp.id                                    A1AK1 
_chem_comp.name                                  "4-{[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino}-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H23 N5 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-05 
_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                        381.428 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AK1 
_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        7GZT 
_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 
A1AK1 N1  N1  N 0 1 N N N N N N -1.088 14.242 -2.405 -0.091 -0.602 -0.268 N1  A1AK1 1  
A1AK1 N3  N2  N 0 1 Y N N N N N -1.411 15.269 1.567  -3.398 -2.509 1.224  N3  A1AK1 2  
A1AK1 C4  C1  C 0 1 Y N N N N N -2.465 14.999 -0.609 -2.463 -0.581 0.239  C4  A1AK1 3  
A1AK1 C5  C2  C 0 1 Y N N N N N -1.191 14.769 -1.170 -1.213 -1.232 0.232  C5  A1AK1 4  
A1AK1 C6  C3  C 0 1 N N S N N N 0.109  14.233 -3.224 1.199  -1.297 -0.272 C6  A1AK1 5  
A1AK1 C7  C4  C 0 1 Y N N N N N 0.205  15.477 -4.079 2.315  -0.285 -0.263 C7  A1AK1 6  
A1AK1 C8  C5  C 0 1 Y N N N N N 1.438  16.024 -4.384 2.211  0.864  -1.024 C8  A1AK1 7  
A1AK1 C10 C6  C 0 1 Y N N N N N 0.403  18.033 -5.154 4.366  1.577  -0.252 C10 A1AK1 8  
A1AK1 C13 C7  C 0 1 N N N N N N -1.966 18.998 -6.304 6.739  0.961  0.978  C13 A1AK1 9  
A1AK1 C15 C8  C 0 1 N N N N N N 0.229  12.931 -4.050 1.306  -2.164 -1.528 C15 A1AK1 10 
A1AK1 C17 C9  C 0 1 N N N N N N 0.675  11.757 -3.180 2.653  -2.891 -1.532 C17 A1AK1 11 
A1AK1 O   O1  O 0 1 N N N N N N -6.760 15.102 -0.872 -4.661 2.904  -0.699 O   A1AK1 12 
A1AK1 C1  C10 C 0 1 N N N N N N -6.066 15.052 0.137  -5.123 1.899  -0.191 C1  A1AK1 13 
A1AK1 N   N3  N 0 1 N N N N N N -6.579 14.901 1.349  -6.435 1.841  0.116  N   A1AK1 14 
A1AK1 C   C11 C 0 1 N N N N N N -8.009 14.799 1.563  -7.303 2.988  -0.162 C   A1AK1 15 
A1AK1 C2  C12 C 0 1 Y N N N N N -4.606 15.117 0.053  -4.253 0.750  0.087  C2  A1AK1 16 
A1AK1 N4  N4  N 0 1 Y N N N N N -3.804 15.279 1.169  -4.656 -0.445 0.659  N4  A1AK1 17 
A1AK1 C19 C13 C 0 1 Y N N N N N -2.492 15.206 0.775  -3.575 -1.273 0.761  C19 A1AK1 18 
A1AK1 C3  C14 C 0 1 Y N N N N N -3.814 14.953 -1.052 -2.919 0.687  -0.176 C3  A1AK1 19 
A1AK1 C18 C15 C 0 1 Y N N N N N -0.265 15.103 0.896  -2.211 -3.075 1.196  C18 A1AK1 20 
A1AK1 N2  N5  N 0 1 Y N N N N N -0.083 14.861 -0.409 -1.141 -2.467 0.718  N2  A1AK1 21 
A1AK1 C16 C16 C 0 1 N N N N N N -1.078 12.589 -4.754 0.173  -3.192 -1.536 C16 A1AK1 22 
A1AK1 C12 C17 C 0 1 Y N N N N N -0.946 16.208 -4.361 3.439  -0.504 0.511  C12 A1AK1 23 
A1AK1 C11 C18 C 0 1 Y N N N N N -0.854 17.483 -4.880 4.468  0.425  0.520  C11 A1AK1 24 
A1AK1 O1  O2  O 0 1 N N N N N N -2.017 18.170 -5.124 5.569  0.196  1.287  O1  A1AK1 25 
A1AK1 C14 C19 C 0 1 N N N N N N -0.520 19.577 -6.660 6.321  2.427  0.803  C14 A1AK1 26 
A1AK1 O2  O3  O 0 1 N N N N N N 0.542  19.265 -5.740 5.367  2.500  -0.261 O2  A1AK1 27 
A1AK1 C9  C20 C 0 1 Y N N N N N 1.546  17.300 -4.904 3.233  1.794  -1.020 C9  A1AK1 28 
A1AK1 H7  H1  H 0 1 N N N N N N -1.345 13.281 -2.304 -0.157 0.300  -0.620 H7  A1AK1 29 
A1AK1 H   H2  H 0 1 N N N N N N 0.974  14.249 -2.544 1.274  -1.929 0.613  H   A1AK1 30 
A1AK1 H8  H3  H 0 1 N N N N N N 2.333  15.444 -4.213 1.329  1.035  -1.624 H8  A1AK1 31 
A1AK1 H12 H4  H 0 1 N N N N N N -2.313 18.397 -7.158 7.458  0.879  1.794  H12 A1AK1 32 
A1AK1 H11 H5  H 0 1 N N N N N N -2.647 19.849 -6.154 7.186  0.592  0.055  H11 A1AK1 33 
A1AK1 H15 H6  H 0 1 N N N N N N 0.997  13.093 -4.820 1.231  -1.533 -2.413 H15 A1AK1 34 
A1AK1 H20 H7  H 0 1 N N N N N N 0.750  10.850 -3.798 2.728  -3.522 -0.646 H20 A1AK1 35 
A1AK1 H21 H8  H 0 1 N N N N N N 1.657  11.981 -2.737 2.730  -3.509 -2.426 H21 A1AK1 36 
A1AK1 H19 H9  H 0 1 N N N N N N -0.060 11.595 -2.378 3.461  -2.158 -1.526 H19 A1AK1 37 
A1AK1 H5  H10 H 0 1 N N N N N N -5.964 14.856 2.136  -6.803 1.040  0.521  H5  A1AK1 38 
A1AK1 H3  H11 H 0 1 N N N N N N -8.212 14.679 2.637  -8.321 2.757  0.153  H3  A1AK1 39 
A1AK1 H4  H12 H 0 1 N N N N N N -8.501 15.712 1.197  -6.942 3.858  0.387  H4  A1AK1 40 
A1AK1 H2  H13 H 0 1 N N N N N N -8.400 13.928 1.017  -7.292 3.201  -1.230 H2  A1AK1 41 
A1AK1 H1  H14 H 0 1 N N N N N N -4.126 15.425 2.104  -5.559 -0.658 0.942  H1  A1AK1 42 
A1AK1 H6  H15 H 0 1 N N N N N N -4.151 14.815 -2.069 -2.319 1.466  -0.623 H6  A1AK1 43 
A1AK1 H22 H16 H 0 1 N N N N N N 0.636  15.174 1.487  -2.106 -4.079 1.581  H22 A1AK1 44 
A1AK1 H17 H17 H 0 1 N N N N N N -0.953 11.660 -5.329 -0.787 -2.675 -1.533 H17 A1AK1 45 
A1AK1 H16 H18 H 0 1 N N N N N N -1.873 12.453 -4.006 0.250  -3.810 -2.431 H16 A1AK1 46 
A1AK1 H18 H19 H 0 1 N N N N N N -1.352 13.408 -5.435 0.248  -3.823 -0.651 H18 A1AK1 47 
A1AK1 H10 H20 H 0 1 N N N N N N -1.917 15.774 -4.172 3.516  -1.400 1.108  H10 A1AK1 48 
A1AK1 H14 H21 H 0 1 N N N N N N -0.235 19.181 -7.646 5.868  2.793  1.724  H14 A1AK1 49 
A1AK1 H13 H22 H 0 1 N N N N N N -0.603 20.672 -6.715 7.194  3.031  0.558  H13 A1AK1 50 
A1AK1 H9  H23 H 0 1 N N N N N N 2.518  17.721 -5.113 3.149  2.691  -1.616 H9  A1AK1 51 
# 
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 
A1AK1 C   N   SING N N 1  
A1AK1 N   C1  SING N N 2  
A1AK1 C1  O   DOUB N N 3  
A1AK1 C2  C1  SING N N 4  
A1AK1 C2  C3  DOUB Y N 5  
A1AK1 C3  C4  SING Y N 6  
A1AK1 C4  C5  DOUB Y N 7  
A1AK1 N1  C5  SING N N 8  
A1AK1 C6  N1  SING N N 9  
A1AK1 C7  C6  SING N N 10 
A1AK1 C7  C8  DOUB Y N 11 
A1AK1 C8  C9  SING Y N 12 
A1AK1 C9  C10 DOUB Y N 13 
A1AK1 C10 C11 SING Y N 14 
A1AK1 C11 C12 DOUB Y N 15 
A1AK1 C12 C7  SING Y N 16 
A1AK1 O1  C11 SING N N 17 
A1AK1 C13 O1  SING N N 18 
A1AK1 C14 C13 SING N N 19 
A1AK1 O2  C14 SING N N 20 
A1AK1 C10 O2  SING N N 21 
A1AK1 C15 C6  SING N N 22 
A1AK1 C16 C15 SING N N 23 
A1AK1 C17 C15 SING N N 24 
A1AK1 C5  N2  SING Y N 25 
A1AK1 N2  C18 DOUB Y N 26 
A1AK1 C18 N3  SING Y N 27 
A1AK1 N3  C19 DOUB Y N 28 
A1AK1 C4  C19 SING Y N 29 
A1AK1 C19 N4  SING Y N 30 
A1AK1 N4  C2  SING Y N 31 
A1AK1 N1  H7  SING N N 32 
A1AK1 C6  H   SING N N 33 
A1AK1 C8  H8  SING N N 34 
A1AK1 C13 H12 SING N N 35 
A1AK1 C13 H11 SING N N 36 
A1AK1 C15 H15 SING N N 37 
A1AK1 C17 H20 SING N N 38 
A1AK1 C17 H21 SING N N 39 
A1AK1 C17 H19 SING N N 40 
A1AK1 N   H5  SING N N 41 
A1AK1 C   H3  SING N N 42 
A1AK1 C   H4  SING N N 43 
A1AK1 C   H2  SING N N 44 
A1AK1 N4  H1  SING N N 45 
A1AK1 C3  H6  SING N N 46 
A1AK1 C18 H22 SING N N 47 
A1AK1 C16 H17 SING N N 48 
A1AK1 C16 H16 SING N N 49 
A1AK1 C16 H18 SING N N 50 
A1AK1 C12 H10 SING N N 51 
A1AK1 C14 H14 SING N N 52 
A1AK1 C14 H13 SING N N 53 
A1AK1 C9  H9  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 
A1AK1 SMILES           ACDLabs              12.01 "CNC(=O)c1cc2c([NH]1)ncnc2NC(c1ccc2OCCOc2c1)C(C)C"                                                                                                                           
A1AK1 InChI            InChI                1.06  "InChI=1S/C20H23N5O3/c1-11(2)17(12-4-5-15-16(8-12)28-7-6-27-15)25-19-13-9-14(20(26)21-3)24-18(13)22-10-23-19/h4-5,8-11,17H,6-7H2,1-3H3,(H,21,26)(H2,22,23,24,25)/t17-/m0/s1" 
A1AK1 InChIKey         InChI                1.06  UZPCBHYJXPREOY-KRWDZBQOSA-N                                                                                                                                                  
A1AK1 SMILES_CANONICAL CACTVS               3.385 "CNC(=O)c1[nH]c2ncnc(N[C@@H](C(C)C)c3ccc4OCCOc4c3)c2c1"                                                                                                                      
A1AK1 SMILES           CACTVS               3.385 "CNC(=O)c1[nH]c2ncnc(N[CH](C(C)C)c3ccc4OCCOc4c3)c2c1"                                                                                                                        
A1AK1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)[C@@H](c1ccc2c(c1)OCCO2)Nc3c4cc([nH]c4ncn3)C(=O)NC"                                                                                                                    
A1AK1 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)C(c1ccc2c(c1)OCCO2)Nc3c4cc([nH]c4ncn3)C(=O)NC"                                                                                                                         
# 
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 
A1AK1 "SYSTEMATIC NAME" ACDLabs              12.01 "4-{[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino}-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide"           
A1AK1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[[(1~{S})-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-propyl]amino]-~{N}-methyl-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 
A1AK1 "Create component" 2024-04-05 RCSB 
A1AK1 "Initial release"  2024-05-15 RCSB 
# 
