data_A1AK7
# 
_chem_comp.id                                    A1AK7 
_chem_comp.name                                  "2-[(4M)-4-(4-{[(1S)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1H-pyrazol-1-yl]-N-methylacetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H29 N7 O3 S" 
_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                        507.608 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AK7 
_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        7GZZ 
_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 
A1AK7 N1  N1  N 0 1 Y N N N N N 10.400 -18.829 19.150 -6.623  0.377  -0.515 N1  A1AK7 1  
A1AK7 N3  N2  N 0 1 Y N N N N N 3.928  -15.086 15.941 0.551   -3.264 0.865  N3  A1AK7 2  
A1AK7 C4  C1  C 0 1 Y N N N N N 9.010  -17.636 17.955 -4.555  -0.320 -0.327 C4  A1AK7 3  
A1AK7 C5  C2  C 0 1 Y N N N N N 7.801  -16.966 17.454 -3.367  -1.130 0.026  C5  A1AK7 4  
A1AK7 C6  C3  C 0 1 Y N N N N N 6.532  -16.945 17.988 -2.086  -0.825 -0.299 C6  A1AK7 5  
A1AK7 C7  C4  C 0 1 Y N N N N N 5.708  -16.219 17.068 -1.249  -1.890 0.244  C7  A1AK7 6  
A1AK7 C8  C5  C 0 1 Y N N N N N 4.349  -15.831 16.984 0.129   -2.161 0.253  C8  A1AK7 7  
A1AK7 C10 C6  C 0 1 Y N N N N N 2.048  -14.579 19.035 3.243   -0.326 -0.487 C10 A1AK7 8  
A1AK7 C13 C7  C 0 1 Y N N N N N 2.013  -12.395 20.869 4.716   2.020  -0.770 C13 A1AK7 9  
A1AK7 C15 C8  C 0 1 Y N N N N N 2.519  -14.732 20.338 4.394   -0.126 0.246  C15 A1AK7 10 
A1AK7 C17 C9  C 0 1 N N N N N N 3.009  -11.238 22.914 6.320   3.749  0.141  C17 A1AK7 11 
A1AK7 C20 C10 C 0 1 N N N N N N -0.299 -16.379 18.638 2.554   -1.833 -2.825 C20 A1AK7 12 
A1AK7 C21 C11 C 0 1 N N N N N N 1.153  -17.982 17.312 4.268   -2.961 -1.400 C21 A1AK7 13 
A1AK7 C22 C12 C 0 1 Y N N N N N 4.833  -14.765 15.013 -0.301  -4.085 1.451  C22 A1AK7 14 
A1AK7 C24 C13 C 0 1 Y N N N N N 10.201 -17.892 17.263 -4.553  0.890  -1.051 C24 A1AK7 15 
A1AK7 O2  O1  O 0 1 N N N N N N 4.719  -13.892 22.520 7.318   0.059  0.885  O2  A1AK7 16 
A1AK7 S   S1  S 0 1 N N N N N N 3.296  -13.916 22.762 6.564   1.241  1.115  S   A1AK7 17 
A1AK7 O1  O2  O 0 1 N N N N N N 2.737  -15.113 23.346 6.055   1.548  2.406  O1  A1AK7 18 
A1AK7 C16 C14 C 0 1 N N N N N N 2.852  -12.519 23.731 7.399   2.685  0.393  C16 A1AK7 19 
A1AK7 C18 C15 C 0 1 N N N N N N 1.950  -11.209 21.805 5.446   3.306  -1.018 C18 A1AK7 20 
A1AK7 C12 C16 C 0 1 Y N N N N N 1.545  -12.278 19.565 3.548   1.815  -1.503 C12 A1AK7 21 
A1AK7 C11 C17 C 0 1 Y N N N N N 1.566  -13.330 18.665 2.818   0.655  -1.364 C11 A1AK7 22 
A1AK7 C14 C18 C 0 1 Y N N N N N 2.536  -13.653 21.225 5.124   1.045  0.112  C14 A1AK7 23 
A1AK7 C9  C19 C 0 1 N N S N N N 2.095  -15.735 18.044 2.458   -1.604 -0.339 C9  A1AK7 24 
A1AK7 C19 C20 C 0 1 N N N N N N 1.125  -16.882 18.398 2.798   -2.548 -1.494 C19 A1AK7 25 
A1AK7 N2  N3  N 0 1 N N N N N N 3.436  -16.267 17.878 1.025   -1.303 -0.359 N2  A1AK7 26 
A1AK7 N4  N4  N 0 1 Y N N N N N 6.117  -15.127 14.932 -1.599  -3.871 1.468  N4  A1AK7 27 
A1AK7 C23 C21 C 0 1 Y N N N N N 6.521  -15.833 16.001 -2.119  -2.794 0.882  C23 A1AK7 28 
A1AK7 N5  N5  N 0 1 Y N N N N N 7.798  -16.293 16.239 -3.392  -2.311 0.735  N5  A1AK7 29 
A1AK7 C3  C22 C 0 1 Y N N N N N 9.193  -18.246 19.183 -5.852  -0.608 -0.010 C3  A1AK7 30 
A1AK7 N6  N6  N 0 1 Y N N N N N 11.042 -18.618 17.980 -5.789  1.299  -1.159 N6  A1AK7 31 
A1AK7 C2  C23 C 0 1 N N N N N N 10.985 -19.686 20.171 -8.081  0.464  -0.411 C2  A1AK7 32 
A1AK7 C1  C24 C 0 1 N N N N N N 10.828 -21.157 19.826 -8.464  1.786  0.203  C1  A1AK7 33 
A1AK7 O   O3  O 0 1 N N N N N N 10.096 -21.531 18.909 -7.602  2.578  0.523  O   A1AK7 34 
A1AK7 N   N7  N 0 1 N N N N N N 11.568 -22.001 20.533 -9.762  2.089  0.396  N   A1AK7 35 
A1AK7 C   C25 C 0 1 N N N N N N 11.899 -23.330 20.050 -10.134 3.374  0.994  C   A1AK7 36 
A1AK7 H9  H1  H 0 1 N N N N N N 6.218  -17.390 18.921 -1.751  0.039  -0.854 H9  A1AK7 37 
A1AK7 H13 H2  H 0 1 N N N N N N 2.875  -15.697 20.666 4.729   -0.890 0.933  H13 A1AK7 38 
A1AK7 H16 H3  H 0 1 N N N N N N 2.877  -10.365 23.571 5.708   3.866  1.036  H16 A1AK7 39 
A1AK7 H17 H4  H 0 1 N N N N N N 4.012  -11.210 22.464 6.796   4.700  -0.101 H17 A1AK7 40 
A1AK7 H22 H5  H 0 1 N N N N N N -0.952 -17.229 18.886 2.796   -2.506 -3.648 H22 A1AK7 41 
A1AK7 H23 H6  H 0 1 N N N N N N -0.299 -15.661 19.472 1.506   -1.539 -2.892 H23 A1AK7 42 
A1AK7 H21 H7  H 0 1 N N N N N N -0.671 -15.884 17.729 3.185   -0.947 -2.882 H21 A1AK7 43 
A1AK7 H25 H8  H 0 1 N N N N N N 0.455  -18.787 17.586 4.899   -2.075 -1.457 H25 A1AK7 44 
A1AK7 H24 H9  H 0 1 N N N N N N 0.853  -17.551 16.346 4.442   -3.470 -0.452 H24 A1AK7 45 
A1AK7 H26 H10 H 0 1 N N N N N N 2.171  -18.391 17.231 4.510   -3.634 -2.223 H26 A1AK7 46 
A1AK7 H27 H11 H 0 1 N N N N N N 4.479  -14.125 14.219 0.084   -4.970 1.937  H27 A1AK7 47 
A1AK7 H28 H12 H 0 1 N N N N N N 10.407 -17.539 16.264 -3.682  1.391  -1.447 H28 A1AK7 48 
A1AK7 H15 H13 H 0 1 N N N N N N 1.805  -12.618 24.053 7.873   2.407  -0.549 H15 A1AK7 49 
A1AK7 H14 H14 H 0 1 N N N N N N 3.504  -12.468 24.615 8.146   3.069  1.087  H14 A1AK7 50 
A1AK7 H18 H15 H 0 1 N N N N N N 0.956  -11.191 22.275 6.073   3.186  -1.901 H18 A1AK7 51 
A1AK7 H19 H16 H 0 1 N N N N N N 2.092  -10.293 21.213 4.713   4.088  -1.220 H19 A1AK7 52 
A1AK7 H12 H17 H 0 1 N N N N N N 1.149  -11.327 19.241 3.210   2.577  -2.190 H12 A1AK7 53 
A1AK7 H11 H18 H 0 1 N N N N N N 1.202  -13.177 17.660 1.915   0.512  -1.939 H11 A1AK7 54 
A1AK7 H   H19 H 0 1 N N N N N N 1.770  -15.336 17.072 2.716   -2.081 0.607  H   A1AK7 55 
A1AK7 H20 H20 H 0 1 N N N N N N 1.480  -17.336 19.335 2.167   -3.435 -1.437 H20 A1AK7 56 
A1AK7 H10 H21 H 0 1 N N N N N N 3.311  -17.238 17.676 0.704   -0.502 -0.802 H10 A1AK7 57 
A1AK7 H1  H22 H 0 1 N N N N N N 8.588  -16.164 15.639 -4.193  -2.737 1.079  H1  A1AK7 58 
A1AK7 H8  H23 H 0 1 N N N N N N 8.498  -18.252 20.009 -6.198  -1.469 0.543  H8  A1AK7 59 
A1AK7 H6  H24 H 0 1 N N N N N N 10.485 -19.489 21.131 -8.521  0.384  -1.405 H6  A1AK7 60 
A1AK7 H7  H25 H 0 1 N N N N N N 12.056 -19.453 20.261 -8.450  -0.348 0.215  H7  A1AK7 61 
A1AK7 H5  H26 H 0 1 N N N N N N 11.909 -21.713 21.428 -10.451 1.456  0.141  H5  A1AK7 62 
A1AK7 H2  H27 H 0 1 N N N N N N 12.517 -23.849 20.797 -9.694  3.454  1.988  H2  A1AK7 63 
A1AK7 H4  H28 H 0 1 N N N N N N 10.973 -23.900 19.881 -9.765  4.186  0.367  H4  A1AK7 64 
A1AK7 H3  H29 H 0 1 N N N N N N 12.457 -23.248 19.106 -11.219 3.439  1.070  H3  A1AK7 65 
# 
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 
A1AK7 C   N   SING N N 1  
A1AK7 N   C1  SING N N 2  
A1AK7 O   C1  DOUB N N 3  
A1AK7 C1  C2  SING N N 4  
A1AK7 C2  N1  SING N N 5  
A1AK7 N1  C3  SING Y N 6  
A1AK7 C3  C4  DOUB Y N 7  
A1AK7 C4  C5  SING N N 8  
A1AK7 C5  C6  DOUB Y N 9  
A1AK7 C6  C7  SING Y N 10 
A1AK7 C7  C8  DOUB Y N 11 
A1AK7 C8  N2  SING N N 12 
A1AK7 N2  C9  SING N N 13 
A1AK7 C9  C10 SING N N 14 
A1AK7 C10 C11 DOUB Y N 15 
A1AK7 C11 C12 SING Y N 16 
A1AK7 C12 C13 DOUB Y N 17 
A1AK7 C13 C14 SING Y N 18 
A1AK7 C15 C14 DOUB Y N 19 
A1AK7 C10 C15 SING Y N 20 
A1AK7 C14 S   SING N N 21 
A1AK7 O1  S   DOUB N N 22 
A1AK7 S   O2  DOUB N N 23 
A1AK7 C16 S   SING N N 24 
A1AK7 C17 C16 SING N N 25 
A1AK7 C18 C17 SING N N 26 
A1AK7 C13 C18 SING N N 27 
A1AK7 C19 C9  SING N N 28 
A1AK7 C20 C19 SING N N 29 
A1AK7 C21 C19 SING N N 30 
A1AK7 N3  C8  SING Y N 31 
A1AK7 C22 N3  DOUB Y N 32 
A1AK7 N4  C22 SING Y N 33 
A1AK7 C23 N4  DOUB Y N 34 
A1AK7 C7  C23 SING Y N 35 
A1AK7 N5  C23 SING Y N 36 
A1AK7 C5  N5  SING Y N 37 
A1AK7 C24 C4  SING Y N 38 
A1AK7 N6  C24 DOUB Y N 39 
A1AK7 N1  N6  SING Y N 40 
A1AK7 C6  H9  SING N N 41 
A1AK7 C15 H13 SING N N 42 
A1AK7 C17 H16 SING N N 43 
A1AK7 C17 H17 SING N N 44 
A1AK7 C20 H22 SING N N 45 
A1AK7 C20 H23 SING N N 46 
A1AK7 C20 H21 SING N N 47 
A1AK7 C21 H25 SING N N 48 
A1AK7 C21 H24 SING N N 49 
A1AK7 C21 H26 SING N N 50 
A1AK7 C22 H27 SING N N 51 
A1AK7 C24 H28 SING N N 52 
A1AK7 C16 H15 SING N N 53 
A1AK7 C16 H14 SING N N 54 
A1AK7 C18 H18 SING N N 55 
A1AK7 C18 H19 SING N N 56 
A1AK7 C12 H12 SING N N 57 
A1AK7 C11 H11 SING N N 58 
A1AK7 C9  H   SING N N 59 
A1AK7 C19 H20 SING N N 60 
A1AK7 N2  H10 SING N N 61 
A1AK7 N5  H1  SING N N 62 
A1AK7 C3  H8  SING N N 63 
A1AK7 C2  H6  SING N N 64 
A1AK7 C2  H7  SING N N 65 
A1AK7 N   H5  SING N N 66 
A1AK7 C   H2  SING N N 67 
A1AK7 C   H4  SING N N 68 
A1AK7 C   H3  SING N N 69 
# 
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 
A1AK7 SMILES           ACDLabs              12.01 "CNC(=O)Cn1cc(cn1)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C"                                                                                                                                                
A1AK7 InChI            InChI                1.06  "InChI=1S/C25H29N7O3S/c1-15(2)23(17-7-6-16-5-4-8-36(34,35)21(16)9-17)31-25-19-10-20(30-24(19)27-14-28-25)18-11-29-32(12-18)13-22(33)26-3/h6-7,9-12,14-15,23H,4-5,8,13H2,1-3H3,(H,26,33)(H2,27,28,30,31)/t23-/m0/s1" 
A1AK7 InChIKey         InChI                1.06  DSXQJBKPJALISD-QHCPKHFHSA-N                                                                                                                                                                                         
A1AK7 SMILES_CANONICAL CACTVS               3.385 "CNC(=O)Cn1cc(cn1)c2[nH]c3ncnc(N[C@@H](C(C)C)c4ccc5CCC[S](=O)(=O)c5c4)c3c2"                                                                                                                                         
A1AK7 SMILES           CACTVS               3.385 "CNC(=O)Cn1cc(cn1)c2[nH]c3ncnc(N[CH](C(C)C)c4ccc5CCC[S](=O)(=O)c5c4)c3c2"                                                                                                                                           
A1AK7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5cnn(c5)CC(=O)NC"                                                                                                                                         
A1AK7 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5cnn(c5)CC(=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 
A1AK7 "SYSTEMATIC NAME" ACDLabs              12.01 "2-[(4M)-4-(4-{[(1S)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1H-pyrazol-1-yl]-N-methylacetamide"  
A1AK7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[4-[4-[[(1~{S})-1-[1,1-bis(oxidanylidene)-3,4-dihydro-2~{H}-thiochromen-7-yl]-2-methyl-propyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]-~{N}-methyl-ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AK7 "Create component" 2024-04-05 RCSB 
A1AK7 "Initial release"  2024-05-15 RCSB 
# 
