data_A1AMF
# 
_chem_comp.id                                    A1AMF 
_chem_comp.name                                  "4-{[(1R)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H25 N5 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-11 
_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                        427.520 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AMF 
_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        7H0E 
_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 
A1AMF N1  N1  N 0 1 Y N N N N N 4.959  -7.935  19.492 5.774  0.199  1.273  N1  A1AMF 1  
A1AMF N3  N2  N 0 1 Y N N N N N 8.891  -7.024  19.059 2.599  2.470  0.162  N3  A1AMF 2  
A1AMF C4  C1  C 0 1 Y N N N N N 6.251  -7.502  19.371 4.815  1.124  0.947  C4  A1AMF 3  
A1AMF C5  C2  C 0 1 Y N N N N N 8.019  -6.151  19.566 3.678  3.094  0.599  C5  A1AMF 4  
A1AMF C6  C3  C 0 1 Y N N N N N 8.416  -8.244  18.701 2.559  1.142  0.090  C6  A1AMF 5  
A1AMF C7  C4  C 0 1 N N S N N N 10.688 -8.972  17.886 0.213  1.255  -0.667 C7  A1AMF 6  
A1AMF C8  C5  C 0 1 Y N N N N N 10.877 -8.808  16.387 -0.989 0.354  -0.544 C8  A1AMF 7  
A1AMF C10 C6  C 0 1 Y N N N N N 11.544 -7.466  14.495 -2.042 -1.761 -0.896 C10 A1AMF 8  
A1AMF C13 C7  C 0 1 Y N N N N N 10.386 -9.758  15.499 -2.155 0.825  0.024  C13 A1AMF 9  
A1AMF C15 C8  C 0 1 N N N N N N 10.369 -9.024  11.208 -5.398 -1.944 0.789  C15 A1AMF 10 
A1AMF C17 C9  C 0 1 N N N N N N 11.569 -10.103 18.469 0.294  1.806  -2.092 C17 A1AMF 11 
A1AMF C20 C10 C 0 1 Y N N N N N 7.026  -8.536  18.827 3.690  0.420  0.489  C20 A1AMF 12 
A1AMF O2  O1  O 0 1 N N N N N N 10.250 -12.088 13.633 -4.397 0.651  2.306  O2  A1AMF 13 
A1AMF S   S1  S 0 1 N N N N N N 9.791  -10.815 13.158 -4.707 0.665  0.919  S   A1AMF 14 
A1AMF O1  O2  O 0 1 N N N N N N 8.366  -10.600 13.107 -4.948 1.886  0.233  O1  A1AMF 15 
A1AMF C14 C11 C 0 1 N N N N N N 10.455 -10.503 11.561 -6.000 -0.554 0.539  C14 A1AMF 16 
A1AMF C16 C12 C 0 1 N N N N N N 11.314 -8.214  12.102 -4.378 -2.249 -0.291 C16 A1AMF 17 
A1AMF C11 C13 C 0 1 Y N N N N N 11.085 -8.417  13.583 -3.224 -1.291 -0.326 C11 A1AMF 18 
A1AMF C9  C14 C 0 1 Y N N N N N 11.445 -7.656  15.865 -0.935 -0.948 -1.005 C9  A1AMF 19 
A1AMF C12 C15 C 0 1 Y N N N N N 10.487 -9.570  14.126 -3.267 0.002  0.141  C12 A1AMF 20 
A1AMF C19 C16 C 0 1 N N N N N N 13.024 -9.967  18.023 0.297  0.644  -3.088 C19 A1AMF 21 
A1AMF C18 C17 C 0 1 N N N N N N 11.473 -10.159 20.017 -0.914 2.705  -2.360 C18 A1AMF 22 
A1AMF N4  N3  N 0 1 N N N N N N 9.295  -9.191  18.260 1.427  0.491  -0.368 N4  A1AMF 23 
A1AMF N2  N4  N 0 1 Y N N N N N 6.709  -6.306  19.774 4.761  2.454  0.984  N2  A1AMF 24 
A1AMF C3  C18 C 0 1 Y N N N N N 4.884  -9.225  19.029 5.320  -1.059 1.041  C3  A1AMF 25 
A1AMF C2  C19 C 0 1 Y N N N N N 6.125  -9.653  18.613 4.044  -1.006 0.563  C2  A1AMF 26 
A1AMF C1  C20 C 0 1 N N N N N N 6.462  -10.998 18.097 3.195  -2.146 0.189  C1  A1AMF 27 
A1AMF O   O3  O 0 1 N N N N N N 7.527  -11.219 17.531 1.998  -2.109 0.405  O   A1AMF 28 
A1AMF N   N5  N 0 1 N N N N N N 5.527  -11.934 18.237 3.742  -3.231 -0.394 N   A1AMF 29 
A1AMF C   C21 C 0 1 N N N N N N 5.614  -13.205 17.543 2.895  -4.367 -0.767 C   A1AMF 30 
A1AMF H   H1  H 0 1 N N N N N N 4.196  -7.401  19.857 6.655  0.415  1.617  H   A1AMF 31 
A1AMF H7  H2  H 0 1 N N N N N N 8.427  -5.191  19.846 3.671  4.173  0.642  H7  A1AMF 32 
A1AMF H1  H3  H 0 1 N N N N N N 11.020 -8.036  18.358 0.122  2.081  0.038  H1  A1AMF 33 
A1AMF H10 H4  H 0 1 N N N N N N 11.989 -6.555  14.123 -1.991 -2.779 -1.254 H10 A1AMF 34 
A1AMF H11 H5  H 0 1 N N N N N N 9.920  -10.654 15.881 -2.204 1.843  0.382  H11 A1AMF 35 
A1AMF H14 H6  H 0 1 N N N N N N 10.655 -8.884  10.155 -4.907 -1.959 1.763  H14 A1AMF 36 
A1AMF H15 H7  H 0 1 N N N N N N 9.337  -8.674  11.357 -6.189 -2.694 0.768  H15 A1AMF 37 
A1AMF H18 H8  H 0 1 N N N N N N 11.185 -11.057 18.079 1.211  2.385  -2.206 H18 A1AMF 38 
A1AMF H12 H9  H 0 1 N N N N N N 11.510 -10.815 11.544 -6.303 -0.462 -0.504 H12 A1AMF 39 
A1AMF H13 H10 H 0 1 N N N N N N 9.889  -11.083 10.817 -6.860 -0.399 1.192  H13 A1AMF 40 
A1AMF H16 H11 H 0 1 N N N N N N 12.348 -8.508  11.868 -3.995 -3.257 -0.134 H16 A1AMF 41 
A1AMF H17 H12 H 0 1 N N N N N N 11.176 -7.147  11.874 -4.878 -2.215 -1.260 H17 A1AMF 42 
A1AMF H9  H13 H 0 1 N N N N N N 11.816 -6.895  16.536 -0.027 -1.327 -1.449 H9  A1AMF 43 
A1AMF H23 H14 H 0 1 N N N N N N 13.619 -10.785 18.455 -0.619 0.065  -2.974 H23 A1AMF 44 
A1AMF H22 H15 H 0 1 N N N N N N 13.077 -10.016 16.925 0.355  1.037  -4.103 H22 A1AMF 45 
A1AMF H24 H16 H 0 1 N N N N N N 13.424 -9.002  18.367 1.158  0.004  -2.897 H24 A1AMF 46 
A1AMF H20 H17 H 0 1 N N N N N N 12.110 -10.972 20.395 -0.916 3.532  -1.651 H20 A1AMF 47 
A1AMF H21 H18 H 0 1 N N N N N N 11.811 -9.201  20.440 -0.856 3.098  -3.376 H21 A1AMF 48 
A1AMF H19 H19 H 0 1 N N N N N N 10.430 -10.343 20.313 -1.830 2.126  -2.246 H19 A1AMF 49 
A1AMF H8  H20 H 0 1 N N N N N N 9.325  -9.877  18.987 1.438  -0.471 -0.492 H8  A1AMF 50 
A1AMF H6  H21 H 0 1 N N N N N N 3.982  -9.818  18.996 5.883  -1.965 1.214  H6  A1AMF 51 
A1AMF H5  H22 H 0 1 N N N N N N 4.745  -11.757 18.835 4.696  -3.260 -0.566 H5  A1AMF 52 
A1AMF H3  H23 H 0 1 N N N N N N 4.742  -13.824 17.801 2.407  -4.764 0.123  H3  A1AMF 53 
A1AMF H2  H24 H 0 1 N N N N N N 5.631  -13.029 16.457 2.139  -4.038 -1.480 H2  A1AMF 54 
A1AMF H4  H25 H 0 1 N N N N N N 6.535  -13.725 17.845 3.510  -5.144 -1.222 H4  A1AMF 55 
# 
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 
A1AMF C   N   SING N N 1  
A1AMF N   C1  SING N N 2  
A1AMF O   C1  DOUB N N 3  
A1AMF C1  C2  SING N N 4  
A1AMF C2  C3  DOUB Y N 5  
A1AMF C3  N1  SING Y N 6  
A1AMF N1  C4  SING Y N 7  
A1AMF C4  N2  DOUB Y N 8  
A1AMF N2  C5  SING Y N 9  
A1AMF C5  N3  DOUB Y N 10 
A1AMF N3  C6  SING Y N 11 
A1AMF C6  N4  SING N N 12 
A1AMF N4  C7  SING N N 13 
A1AMF C7  C8  SING N N 14 
A1AMF C8  C9  DOUB Y N 15 
A1AMF C9  C10 SING Y N 16 
A1AMF C10 C11 DOUB Y N 17 
A1AMF C11 C12 SING Y N 18 
A1AMF C13 C12 DOUB Y N 19 
A1AMF C8  C13 SING Y N 20 
A1AMF C12 S   SING N N 21 
A1AMF O1  S   DOUB N N 22 
A1AMF S   O2  DOUB N N 23 
A1AMF C14 S   SING N N 24 
A1AMF C15 C14 SING N N 25 
A1AMF C16 C15 SING N N 26 
A1AMF C11 C16 SING N N 27 
A1AMF C17 C7  SING N N 28 
A1AMF C18 C17 SING N N 29 
A1AMF C19 C17 SING N N 30 
A1AMF C20 C6  DOUB Y N 31 
A1AMF C2  C20 SING Y N 32 
A1AMF C4  C20 SING Y N 33 
A1AMF N1  H   SING N N 34 
A1AMF C5  H7  SING N N 35 
A1AMF C7  H1  SING N N 36 
A1AMF C10 H10 SING N N 37 
A1AMF C13 H11 SING N N 38 
A1AMF C15 H14 SING N N 39 
A1AMF C15 H15 SING N N 40 
A1AMF C17 H18 SING N N 41 
A1AMF C14 H12 SING N N 42 
A1AMF C14 H13 SING N N 43 
A1AMF C16 H16 SING N N 44 
A1AMF C16 H17 SING N N 45 
A1AMF C9  H9  SING N N 46 
A1AMF C19 H23 SING N N 47 
A1AMF C19 H22 SING N N 48 
A1AMF C19 H24 SING N N 49 
A1AMF C18 H20 SING N N 50 
A1AMF C18 H21 SING N N 51 
A1AMF C18 H19 SING N N 52 
A1AMF N4  H8  SING N N 53 
A1AMF C3  H6  SING N N 54 
A1AMF N   H5  SING N N 55 
A1AMF C   H3  SING N N 56 
A1AMF C   H2  SING N N 57 
A1AMF C   H4  SING N N 58 
# 
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 
A1AMF SMILES           ACDLabs              12.01 "CNC(=O)c1c[NH]c2ncnc(NC(c3ccc4CCCS(=O)(=O)c4c3)C(C)C)c12"                                                                                                                            
A1AMF InChI            InChI                1.06  "InChI=1S/C21H25N5O3S/c1-12(2)18(14-7-6-13-5-4-8-30(28,29)16(13)9-14)26-20-17-15(21(27)22-3)10-23-19(17)24-11-25-20/h6-7,9-12,18H,4-5,8H2,1-3H3,(H,22,27)(H2,23,24,25,26)/t18-/m0/s1" 
A1AMF InChIKey         InChI                1.06  LMYQGHQMPJKOQI-SFHVURJKSA-N                                                                                                                                                           
A1AMF SMILES_CANONICAL CACTVS               3.385 "CNC(=O)c1c[nH]c2ncnc(N[C@@H](C(C)C)c3ccc4CCC[S](=O)(=O)c4c3)c12"                                                                                                                     
A1AMF SMILES           CACTVS               3.385 "CNC(=O)c1c[nH]c2ncnc(N[CH](C(C)C)c3ccc4CCC[S](=O)(=O)c4c3)c12"                                                                                                                       
A1AMF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4c(c[nH]c4ncn3)C(=O)NC"                                                                                                                     
A1AMF SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4c(c[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 
A1AMF "SYSTEMATIC NAME" ACDLabs              12.01 "4-{[(1R)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide"         
A1AMF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[[(1~{S})-1-[1,1-bis(oxidanylidene)-3,4-dihydro-2~{H}-thiochromen-7-yl]-2-methyl-propyl]amino]-~{N}-methyl-7~{H}-pyrrolo[2,3-d]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 
A1AMF "Create component" 2024-04-11 RCSB 
A1AMF "Initial release"  2024-05-15 RCSB 
# 
