data_A1AK5
# 
_chem_comp.id                                    A1AK5 
_chem_comp.name                                  "7-[(1S)-2-methyl-1-{[(6M)-6-{5-[(methylamino)methyl]furan-3-yl}-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}propyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H29 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                     2024-04-05 
_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                        479.594 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AK5 
_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        7GZX 
_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 
A1AK5 N1  N1  N 0 1 N N N N N N 3.199  -16.260 17.913 -0.482 -1.102 0.390  N1  A1AK5 1  
A1AK5 N3  N2  N 0 1 Y N N N N N 5.937  -15.090 15.018 2.372  -3.468 -1.365 N3  A1AK5 2  
A1AK5 C4  C1  C 0 1 Y N N N N N 8.762  -17.707 18.012 4.968  0.437  0.239  C4  A1AK5 3  
A1AK5 C5  C2  C 0 1 Y N N N N N 7.568  -16.990 17.536 3.866  -0.503 -0.063 C5  A1AK5 4  
A1AK5 C6  C3  C 0 1 Y N N N N N 6.296  -16.962 18.060 2.564  -0.315 0.267  C6  A1AK5 5  
A1AK5 C7  C4  C 0 1 Y N N N N N 5.490  -16.194 17.154 1.834  -1.481 -0.220 C7  A1AK5 6  
A1AK5 C8  C5  C 0 1 Y N N N N N 4.136  -15.803 17.040 0.491  -1.890 -0.199 C8  A1AK5 7  
A1AK5 C10 C6  C 0 1 Y N N N N N 1.848  -14.551 19.080 -2.786 -0.350 0.514  C10 A1AK5 8  
A1AK5 C13 C7  C 0 1 Y N N N N N 1.859  -12.381 20.913 -4.487 1.843  0.732  C13 A1AK5 9  
A1AK5 C15 C8  C 0 1 Y N N N N N 2.305  -14.727 20.386 -3.959 -0.296 -0.209 C15 A1AK5 10 
A1AK5 C17 C9  C 0 1 N N N N N N 2.824  -11.241 22.973 -6.269 3.366  -0.218 C17 A1AK5 11 
A1AK5 C20 C10 C 0 1 N N N N N N 0.879  -17.938 17.366 -1.184 -3.691 1.481  C20 A1AK5 12 
A1AK5 C21 C11 C 0 1 N N N N N N -0.523 -16.294 18.673 -1.800 -1.724 2.892  C21 A1AK5 13 
A1AK5 C22 C12 C 0 1 Y N N N N N 4.658  -14.723 15.078 1.103  -3.811 -1.321 C22 A1AK5 14 
A1AK5 C24 C13 C 0 1 Y N N N N N 9.951  -17.864 17.388 4.876  1.630  0.886  C24 A1AK5 15 
A1AK5 O1  O1  O 0 1 N N N N N N 4.537  -13.950 22.577 -6.894 -0.432 -0.811 O1  A1AK5 16 
A1AK5 S   S1  S 0 1 N N N N N N 3.112  -13.921 22.806 -6.267 0.811  -1.095 S   A1AK5 17 
A1AK5 O   O2  O 0 1 N N N N N N 2.502  -15.082 23.406 -5.806 1.118  -2.404 O   A1AK5 18 
A1AK5 C16 C14 C 0 1 N N N N N N 2.683  -12.524 23.783 -7.236 2.189  -0.414 C16 A1AK5 19 
A1AK5 C18 C15 C 0 1 N N N N N N 1.786  -11.205 21.865 -5.341 3.058  0.944  C18 A1AK5 20 
A1AK5 C12 C16 C 0 1 Y N N N N N 1.405  -12.232 19.613 -3.296 1.786  1.455  C12 A1AK5 21 
A1AK5 C11 C17 C 0 1 Y N N N N N 1.410  -13.282 18.707 -2.453 0.701  1.348  C11 A1AK5 22 
A1AK5 C14 C18 C 0 1 Y N N N N N 2.350  -13.648 21.264 -4.804 0.800  -0.106 C14 A1AK5 23 
A1AK5 C9  C19 C 0 1 N N S N N N 1.862  -15.693 18.075 -1.878 -1.547 0.401  C9  A1AK5 24 
A1AK5 C19 C20 C 0 1 N N N N N N 0.880  -16.822 18.436 -2.107 -2.476 1.596  C19 A1AK5 25 
A1AK5 N2  N3  N 0 1 Y N N N N N 3.734  -15.050 15.989 0.178  -3.055 -0.758 N2  A1AK5 26 
A1AK5 C23 C21 C 0 1 Y N N N N N 6.321  -15.796 16.100 2.786  -2.320 -0.831 C23 A1AK5 27 
A1AK5 N4  N4  N 0 1 Y N N N N N 7.581  -16.288 16.338 4.004  -1.705 -0.722 N4  A1AK5 28 
A1AK5 C3  C22 C 0 1 Y N N N N N 8.886  -18.437 19.228 6.389  0.273  -0.092 C3  A1AK5 29 
A1AK5 O2  O3  O 0 1 Y N N N N N 10.794 -18.659 18.129 6.101  2.171  0.955  O2  A1AK5 30 
A1AK5 C2  C23 C 0 1 Y N N N N N 10.106 -19.003 19.243 7.008  1.370  0.376  C2  A1AK5 31 
A1AK5 C1  C24 C 0 1 N N N N N N 10.783 -19.954 20.183 8.484  1.653  0.270  C1  A1AK5 32 
A1AK5 N   N5  N 0 1 N N N N N N 11.158 -21.204 19.517 8.756  2.379  -0.978 N   A1AK5 33 
A1AK5 C   C25 C 0 1 N N N N N N 9.995  -22.045 19.216 10.188 2.673  -1.115 C   A1AK5 34 
A1AK5 H10 H1  H 0 1 N N N N N N 3.055  -17.220 17.672 -0.239 -0.256 0.798  H10 A1AK5 35 
A1AK5 H9  H2  H 0 1 N N N N N N 5.967  -17.428 18.977 2.147  0.534  0.789  H9  A1AK5 36 
A1AK5 H13 H3  H 0 1 N N N N N N 2.625  -15.704 20.717 -4.223 -1.115 -0.862 H13 A1AK5 37 
A1AK5 H16 H4  H 0 1 N N N N N N 2.679  -10.375 23.635 -5.681 3.510  -1.125 H16 A1AK5 38 
A1AK5 H17 H5  H 0 1 N N N N N N 3.830  -11.199 22.530 -6.835 4.272  -0.003 H17 A1AK5 39 
A1AK5 H22 H6  H 0 1 N N N N N N 0.168  -18.725 17.657 -1.348 -4.353 2.332  H22 A1AK5 40 
A1AK5 H21 H7  H 0 1 N N N N N N 0.581  -17.515 16.395 -1.403 -4.227 0.557  H21 A1AK5 41 
A1AK5 H23 H8  H 0 1 N N N N N N 1.888  -18.368 17.284 -0.146 -3.360 1.472  H23 A1AK5 42 
A1AK5 H25 H9  H 0 1 N N N N N N -1.192 -17.130 18.928 -0.762 -1.392 2.884  H25 A1AK5 43 
A1AK5 H26 H10 H 0 1 N N N N N N -0.507 -15.571 19.502 -2.457 -0.858 2.974  H26 A1AK5 44 
A1AK5 H24 H11 H 0 1 N N N N N N -0.887 -15.798 17.761 -1.963 -2.385 3.743  H24 A1AK5 45 
A1AK5 H27 H12 H 0 1 N N N N N N 4.321  -14.073 14.284 0.805  -4.750 -1.764 H27 A1AK5 46 
A1AK5 H28 H13 H 0 1 N N N N N N 10.205 -17.424 16.435 3.969  2.068  1.277  H28 A1AK5 47 
A1AK5 H15 H14 H 0 1 N N N N N N 1.641  -12.625 24.122 -7.669 1.901  0.544  H15 A1AK5 48 
A1AK5 H14 H15 H 0 1 N N N N N N 3.349  -12.475 24.657 -8.026 2.469  -1.111 H14 A1AK5 49 
A1AK5 H18 H16 H 0 1 N N N N N N 0.788  -11.195 22.327 -5.943 2.908  1.840  H18 A1AK5 50 
A1AK5 H19 H17 H 0 1 N N N N N N 1.931  -10.281 21.285 -4.690 3.917  1.106  H19 A1AK5 51 
A1AK5 H12 H18 H 0 1 N N N N N N 1.036  -11.268 19.295 -3.030 2.604  2.108  H12 A1AK5 52 
A1AK5 H11 H19 H 0 1 N N N N N N 1.069  -13.113 17.696 -1.534 0.672  1.915  H11 A1AK5 53 
A1AK5 H   H20 H 0 1 N N N N N N 1.544  -15.282 17.105 -2.096 -2.083 -0.522 H   A1AK5 54 
A1AK5 H20 H21 H 0 1 N N N N N N 1.229  -17.272 19.377 -3.145 -2.807 1.605  H20 A1AK5 55 
A1AK5 H1  H22 H 0 1 N N N N N N 8.377  -16.161 15.746 4.841  -2.062 -1.059 H1  A1AK5 56 
A1AK5 H8  H23 H 0 1 N N N N N N 8.135  -18.521 20.000 6.844  -0.560 -0.606 H8  A1AK5 57 
A1AK5 H6  H24 H 0 1 N N N N N N 10.097 -20.184 21.012 8.800  2.259  1.119  H6  A1AK5 58 
A1AK5 H7  H25 H 0 1 N N N N N N 11.691 -19.476 20.580 9.035  0.713  0.270  H7  A1AK5 59 
A1AK5 H5  H26 H 0 1 N N N N N N 11.777 -21.713 20.114 8.206  3.224  -1.031 H5  A1AK5 60 
A1AK5 H2  H28 H 0 1 N N N N N N 10.328 -22.968 18.718 10.516 3.287  -0.275 H2  A1AK5 61 
A1AK5 H4  H29 H 0 1 N N N N N N 9.475  -22.300 20.151 10.751 1.740  -1.124 H4  A1AK5 62 
A1AK5 H3  H30 H 0 1 N N N N N N 9.309  -21.498 18.553 10.361 3.211  -2.047 H3  A1AK5 63 
# 
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 
A1AK5 C   N   SING N N 1  
A1AK5 N   C1  SING N N 2  
A1AK5 C1  C2  SING N N 3  
A1AK5 C2  C3  DOUB Y N 4  
A1AK5 C3  C4  SING Y N 5  
A1AK5 C4  C5  SING N N 6  
A1AK5 C5  C6  DOUB Y N 7  
A1AK5 C6  C7  SING Y N 8  
A1AK5 C7  C8  DOUB Y N 9  
A1AK5 C8  N1  SING N N 10 
A1AK5 N1  C9  SING N N 11 
A1AK5 C9  C10 SING N N 12 
A1AK5 C10 C11 DOUB Y N 13 
A1AK5 C11 C12 SING Y N 14 
A1AK5 C12 C13 DOUB Y N 15 
A1AK5 C13 C14 SING Y N 16 
A1AK5 C15 C14 DOUB Y N 17 
A1AK5 C10 C15 SING Y N 18 
A1AK5 C14 S   SING N N 19 
A1AK5 O   S   DOUB N N 20 
A1AK5 S   O1  DOUB N N 21 
A1AK5 C16 S   SING N N 22 
A1AK5 C17 C16 SING N N 23 
A1AK5 C18 C17 SING N N 24 
A1AK5 C13 C18 SING N N 25 
A1AK5 C19 C9  SING N N 26 
A1AK5 C20 C19 SING N N 27 
A1AK5 C21 C19 SING N N 28 
A1AK5 N2  C8  SING Y N 29 
A1AK5 C22 N2  DOUB Y N 30 
A1AK5 N3  C22 SING Y N 31 
A1AK5 C23 N3  DOUB Y N 32 
A1AK5 C7  C23 SING Y N 33 
A1AK5 N4  C23 SING Y N 34 
A1AK5 C5  N4  SING Y N 35 
A1AK5 C24 C4  DOUB Y N 36 
A1AK5 O2  C24 SING Y N 37 
A1AK5 C2  O2  SING Y N 38 
A1AK5 N1  H10 SING N N 39 
A1AK5 C6  H9  SING N N 40 
A1AK5 C15 H13 SING N N 41 
A1AK5 C17 H16 SING N N 42 
A1AK5 C17 H17 SING N N 43 
A1AK5 C20 H22 SING N N 44 
A1AK5 C20 H21 SING N N 45 
A1AK5 C20 H23 SING N N 46 
A1AK5 C21 H25 SING N N 47 
A1AK5 C21 H26 SING N N 48 
A1AK5 C21 H24 SING N N 49 
A1AK5 C22 H27 SING N N 50 
A1AK5 C24 H28 SING N N 51 
A1AK5 C16 H15 SING N N 52 
A1AK5 C16 H14 SING N N 53 
A1AK5 C18 H18 SING N N 54 
A1AK5 C18 H19 SING N N 55 
A1AK5 C12 H12 SING N N 56 
A1AK5 C11 H11 SING N N 57 
A1AK5 C9  H   SING N N 58 
A1AK5 C19 H20 SING N N 59 
A1AK5 N4  H1  SING N N 60 
A1AK5 C3  H8  SING N N 61 
A1AK5 C1  H6  SING N N 62 
A1AK5 C1  H7  SING N N 63 
A1AK5 N   H5  SING N N 64 
A1AK5 C   H2  SING N N 65 
A1AK5 C   H4  SING N N 66 
A1AK5 C   H3  SING N N 67 
# 
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 
A1AK5 SMILES           ACDLabs              12.01 "CNCc1cc(co1)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C"                                                                                                                                         
A1AK5 InChI            InChI                1.06  "InChI=1S/C25H29N5O3S/c1-15(2)23(17-7-6-16-5-4-8-34(31,32)22(16)10-17)30-25-20-11-21(29-24(20)27-14-28-25)18-9-19(12-26-3)33-13-18/h6-7,9-11,13-15,23,26H,4-5,8,12H2,1-3H3,(H2,27,28,29,30)/t23-/m0/s1" 
A1AK5 InChIKey         InChI                1.06  UGVZWXXZWQCKKX-QHCPKHFHSA-N                                                                                                                                                                             
A1AK5 SMILES_CANONICAL CACTVS               3.385 "CNCc1occ(c1)c2[nH]c3ncnc(N[C@@H](C(C)C)c4ccc5CCC[S](=O)(=O)c5c4)c3c2"                                                                                                                                  
A1AK5 SMILES           CACTVS               3.385 "CNCc1occ(c1)c2[nH]c3ncnc(N[CH](C(C)C)c4ccc5CCC[S](=O)(=O)c5c4)c3c2"                                                                                                                                    
A1AK5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5cc(oc5)CNC"                                                                                                                                  
A1AK5 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5cc(oc5)CNC"                                                                                                                                       
# 
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 
A1AK5 "SYSTEMATIC NAME" ACDLabs              12.01 "7-[(1S)-2-methyl-1-{[(6M)-6-{5-[(methylamino)methyl]furan-3-yl}-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}propyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione"      
A1AK5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(1~{S})-1-[1,1-bis(oxidanylidene)-3,4-dihydro-2~{H}-thiochromen-7-yl]-2-methyl-propyl]-6-[5-(methylaminomethyl)furan-3-yl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AK5 "Create component" 2024-04-05 RCSB 
A1AK5 "Initial release"  2024-05-15 RCSB 
# 
