data_A1AK4
# 
_chem_comp.id                                    A1AK4 
_chem_comp.name                                  "(3M)-3-(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)-N-methylbenzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 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                        503.616 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AK4 
_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        7GZW 
_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 
A1AK4 N1  N1  N 0 1 N N N N N N 3.414  -16.330 17.863 -0.833 -1.036 0.461  N1  A1AK4 1  
A1AK4 N3  N2  N 0 1 Y N N N N N 6.172  -15.208 14.941 2.054  -3.508 -1.079 N3  A1AK4 2  
A1AK4 C4  C1  C 0 1 Y N N N N N 9.995  -19.002 19.843 5.325  2.726  0.921  C4  A1AK4 3  
A1AK4 C5  C2  C 0 1 Y N N N N N 8.912  -18.323 19.324 4.311  1.811  0.722  C5  A1AK4 4  
A1AK4 C6  C3  C 0 1 Y N N N N N 8.992  -17.718 18.063 4.592  0.565  0.156  C6  A1AK4 5  
A1AK4 C7  C4  C 0 1 Y N N N N N 7.802  -17.041 17.519 3.505  -0.415 -0.055 C7  A1AK4 6  
A1AK4 C8  C5  C 0 1 Y N N N N N 6.520  -17.008 18.027 2.200  -0.218 0.259  C8  A1AK4 7  
A1AK4 C10 C6  C 0 1 Y N N N N N 4.349  -15.899 16.978 0.150  -1.860 -0.056 C10 A1AK4 8  
A1AK4 C13 C7  C 0 1 Y N N N N N 1.563  -13.370 18.614 -2.830 0.817  1.256  C13 A1AK4 9  
A1AK4 C15 C8  C 0 1 Y N N N N N 2.092  -12.410 20.794 -4.879 1.870  0.539  C15 A1AK4 10 
A1AK4 C17 C9  C 0 1 Y N N N N N 2.577  -14.761 20.263 -4.320 -0.338 -0.205 C17 A1AK4 11 
A1AK4 C20 C10 C 0 1 N N N N N N 2.024  -11.221 21.736 -5.753 3.084  0.646  C20 A1AK4 12 
A1AK4 C21 C11 C 0 1 N N N N N N 1.073  -16.898 18.353 -2.435 -2.319 1.791  C21 A1AK4 13 
A1AK4 C22 C12 C 0 1 N N N N N N -0.329 -16.344 18.547 -3.848 -2.906 1.789  C22 A1AK4 14 
A1AK4 C24 C13 C 0 1 Y N N N N N 4.885  -14.857 14.972 0.790  -3.865 -1.001 C24 A1AK4 15 
A1AK4 C26 C14 C 0 1 Y N N N N N 10.195 -17.757 17.361 5.898  0.247  -0.208 C26 A1AK4 16 
A1AK4 O2  O1  O 0 1 N N N N N N 4.784  -13.972 22.517 -7.256 -0.580 -0.764 O2  A1AK4 17 
A1AK4 S   S1  S 0 1 N N N N N N 3.352  -13.978 22.715 -6.654 0.641  -1.168 S   A1AK4 18 
A1AK4 O1  O2  O 0 1 N N N N N N 2.773  -15.179 23.284 -6.212 0.836  -2.505 O1  A1AK4 19 
A1AK4 C18 C15 C 0 1 N N N N N N 2.888  -12.576 23.667 -7.643 2.060  -0.608 C18 A1AK4 20 
A1AK4 C19 C16 C 0 1 N N N N N N 3.049  -11.287 22.864 -6.696 3.267  -0.531 C19 A1AK4 21 
A1AK4 C14 C17 C 0 1 Y N N N N N 1.608  -12.293 19.493 -3.686 1.897  1.261  C14 A1AK4 22 
A1AK4 C16 C18 C 0 1 Y N N N N N 2.588  -13.687 21.154 -5.183 0.748  -0.196 C16 A1AK4 23 
A1AK4 C12 C19 C 0 1 Y N N N N N 2.072  -14.619 18.973 -3.148 -0.310 0.522  C12 A1AK4 24 
A1AK4 C11 C20 C 0 1 N N S N N N 2.078  -15.779 17.985 -2.222 -1.499 0.517  C11 A1AK4 25 
A1AK4 C23 C21 C 0 1 N N N N N N 1.072  -18.023 17.312 -2.261 -1.415 3.013  C23 A1AK4 26 
A1AK4 N2  N3  N 0 1 Y N N N N N 3.970  -15.165 15.900 -0.146 -3.075 -0.506 N2  A1AK4 27 
A1AK4 C25 C22 C 0 1 Y N N N N N 6.549  -15.912 16.032 2.451  -2.310 -0.653 C25 A1AK4 28 
A1AK4 C9  C23 C 0 1 Y N N N N N 5.714  -16.285 17.090 1.488  -1.433 -0.118 C9  A1AK4 29 
A1AK4 N4  N4  N 0 1 Y N N N N N 7.822  -16.369 16.299 3.660  -1.670 -0.603 N4  A1AK4 30 
A1AK4 C3  C24 C 0 1 Y N N N N N 11.185 -19.052 19.145 6.621  2.420  0.556  C3  A1AK4 31 
A1AK4 C2  C25 C 0 1 Y N N N N N 11.298 -18.423 17.901 6.917  1.176  -0.006 C2  A1AK4 32 
A1AK4 C1  C26 C 0 1 N N N N N N 12.650 -18.354 17.273 8.306  0.850  -0.395 C1  A1AK4 33 
A1AK4 O   O3  O 0 1 N N N N N N 13.676 -18.354 17.984 8.561  -0.233 -0.884 O   A1AK4 34 
A1AK4 N   N5  N 0 1 N N N N N N 12.707 -18.296 15.943 9.288  1.754  -0.208 N   A1AK4 35 
A1AK4 C   C27 C 0 1 N N N N N N 13.980 -18.336 15.228 10.664 1.431  -0.594 C   A1AK4 36 
A1AK4 H10 H1  H 0 1 N N N N N N 3.286  -17.302 17.666 -0.603 -0.153 0.790  H10 A1AK4 37 
A1AK4 H7  H2  H 0 1 N N N N N N 9.911  -19.497 20.799 5.102  3.688  1.359  H7  A1AK4 38 
A1AK4 H8  H3  H 0 1 N N N N N N 7.997  -18.257 19.893 3.299  2.058  1.006  H8  A1AK4 39 
A1AK4 H9  H4  H 0 1 N N N N N N 6.187  -17.445 18.957 1.771  0.669  0.703  H9  A1AK4 40 
A1AK4 H11 H5  H 0 1 N N N N N N 1.126  -13.237 17.635 -1.911 0.854  1.821  H11 A1AK4 41 
A1AK4 H13 H6  H 0 1 N N N N N N 2.966  -15.718 20.579 -4.574 -1.219 -0.776 H13 A1AK4 42 
A1AK4 H18 H7  H 0 1 N N N N N N 1.018  -11.184 22.180 -6.346 3.007  1.557  H18 A1AK4 43 
A1AK4 H19 H8  H 0 1 N N N N N N 2.203  -10.304 21.155 -5.117 3.966  0.722  H19 A1AK4 44 
A1AK4 H20 H9  H 0 1 N N N N N N 1.398  -17.331 19.311 -1.706 -3.127 1.830  H20 A1AK4 45 
A1AK4 H21 H10 H 0 1 N N N N N N -1.015 -17.164 18.807 -4.578 -2.097 1.750  H21 A1AK4 46 
A1AK4 H22 H11 H 0 1 N N N N N N -0.321 -15.602 19.359 -3.973 -3.550 0.918  H22 A1AK4 47 
A1AK4 H23 H12 H 0 1 N N N N N N -0.666 -15.865 17.616 -4.001 -3.490 2.697  H23 A1AK4 48 
A1AK4 H27 H13 H 0 1 N N N N N N 4.539  -14.250 14.148 0.506  -4.844 -1.357 H27 A1AK4 49 
A1AK4 H28 H14 H 0 1 N N N N N N 10.275 -17.272 16.399 6.121  -0.715 -0.646 H28 A1AK4 50 
A1AK4 H15 H15 H 0 1 N N N N N N 1.836  -12.681 23.971 -8.443 2.260  -1.320 H15 A1AK4 51 
A1AK4 H14 H16 H 0 1 N N N N N N 3.525  -12.523 24.562 -8.065 1.854  0.376  H14 A1AK4 52 
A1AK4 H16 H17 H 0 1 N N N N N N 2.906  -10.425 23.532 -7.277 4.179  -0.394 H16 A1AK4 53 
A1AK4 H17 H18 H 0 1 N N N N N N 4.061  -11.254 22.434 -6.118 3.336  -1.453 H17 A1AK4 54 
A1AK4 H12 H19 H 0 1 N N N N N N 1.255  -11.330 19.154 -3.430 2.776  1.833  H12 A1AK4 55 
A1AK4 H   H20 H 0 1 N N N N N N 1.776  -15.380 17.005 -2.433 -2.120 -0.354 H   A1AK4 56 
A1AK4 H24 H21 H 0 1 N N N N N N 0.348  -18.796 17.608 -2.991 -0.606 2.975  H24 A1AK4 57 
A1AK4 H26 H22 H 0 1 N N N N N N 0.791  -17.614 16.330 -2.413 -1.999 3.921  H26 A1AK4 58 
A1AK4 H25 H23 H 0 1 N N N N N N 2.077  -18.466 17.250 -1.255 -0.997 3.015  H25 A1AK4 59 
A1AK4 H1  H24 H 0 1 N N N N N N 8.624  -16.240 15.716 4.501  -2.045 -0.909 H1  A1AK4 60 
A1AK4 H6  H25 H 0 1 N N N N N N 12.031 -19.578 19.561 7.410  3.141  0.714  H6  A1AK4 61 
A1AK4 H5  H26 H 0 1 N N N N N N 11.857 -18.223 15.421 9.084  2.618  0.182  H5  A1AK4 62 
A1AK4 H4  H27 H 0 1 N N N N N N 13.795 -18.276 14.145 11.001 0.556  -0.038 H4  A1AK4 63 
A1AK4 H2  H28 H 0 1 N N N N N N 14.603 -17.486 15.541 10.701 1.219  -1.662 H2  A1AK4 64 
A1AK4 H3  H29 H 0 1 N N N N N N 14.501 -19.277 15.459 11.312 2.277  -0.368 H3  A1AK4 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 
A1AK4 C   N   SING N N 1  
A1AK4 N   C1  SING N N 2  
A1AK4 O   C1  DOUB N N 3  
A1AK4 C1  C2  SING N N 4  
A1AK4 C2  C3  DOUB Y N 5  
A1AK4 C3  C4  SING Y N 6  
A1AK4 C4  C5  DOUB Y N 7  
A1AK4 C5  C6  SING Y N 8  
A1AK4 C6  C7  SING N N 9  
A1AK4 C7  C8  DOUB Y N 10 
A1AK4 C8  C9  SING Y N 11 
A1AK4 C9  C10 DOUB Y N 12 
A1AK4 C10 N1  SING N N 13 
A1AK4 N1  C11 SING N N 14 
A1AK4 C11 C12 SING N N 15 
A1AK4 C12 C13 DOUB Y N 16 
A1AK4 C13 C14 SING Y N 17 
A1AK4 C14 C15 DOUB Y N 18 
A1AK4 C15 C16 SING Y N 19 
A1AK4 C17 C16 DOUB Y N 20 
A1AK4 C12 C17 SING Y N 21 
A1AK4 C16 S   SING N N 22 
A1AK4 O1  S   DOUB N N 23 
A1AK4 S   O2  DOUB N N 24 
A1AK4 C18 S   SING N N 25 
A1AK4 C19 C18 SING N N 26 
A1AK4 C20 C19 SING N N 27 
A1AK4 C15 C20 SING N N 28 
A1AK4 C21 C11 SING N N 29 
A1AK4 C22 C21 SING N N 30 
A1AK4 C23 C21 SING N N 31 
A1AK4 N2  C10 SING Y N 32 
A1AK4 C24 N2  DOUB Y N 33 
A1AK4 N3  C24 SING Y N 34 
A1AK4 C25 N3  DOUB Y N 35 
A1AK4 C9  C25 SING Y N 36 
A1AK4 N4  C25 SING Y N 37 
A1AK4 C7  N4  SING Y N 38 
A1AK4 C26 C6  DOUB Y N 39 
A1AK4 C2  C26 SING Y N 40 
A1AK4 N1  H10 SING N N 41 
A1AK4 C4  H7  SING N N 42 
A1AK4 C5  H8  SING N N 43 
A1AK4 C8  H9  SING N N 44 
A1AK4 C13 H11 SING N N 45 
A1AK4 C17 H13 SING N N 46 
A1AK4 C20 H18 SING N N 47 
A1AK4 C20 H19 SING N N 48 
A1AK4 C21 H20 SING N N 49 
A1AK4 C22 H21 SING N N 50 
A1AK4 C22 H22 SING N N 51 
A1AK4 C22 H23 SING N N 52 
A1AK4 C24 H27 SING N N 53 
A1AK4 C26 H28 SING N N 54 
A1AK4 C18 H15 SING N N 55 
A1AK4 C18 H14 SING N N 56 
A1AK4 C19 H16 SING N N 57 
A1AK4 C19 H17 SING N N 58 
A1AK4 C14 H12 SING N N 59 
A1AK4 C11 H   SING N N 60 
A1AK4 C23 H24 SING N N 61 
A1AK4 C23 H26 SING N N 62 
A1AK4 C23 H25 SING N N 63 
A1AK4 N4  H1  SING N N 64 
A1AK4 C3  H6  SING N N 65 
A1AK4 N   H5  SING N N 66 
A1AK4 C   H4  SING N N 67 
A1AK4 C   H2  SING N N 68 
A1AK4 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 
A1AK4 SMILES           ACDLabs              12.01 "CNC(=O)c1cccc(c1)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C"                                                                                                                                                
A1AK4 InChI            InChI                1.06  "InChI=1S/C27H29N5O3S/c1-16(2)24(19-10-9-17-8-5-11-36(34,35)23(17)13-19)32-26-21-14-22(31-25(21)29-15-30-26)18-6-4-7-20(12-18)27(33)28-3/h4,6-7,9-10,12-16,24H,5,8,11H2,1-3H3,(H,28,33)(H2,29,30,31,32)/t24-/m0/s1" 
A1AK4 InChIKey         InChI                1.06  BPNVAIFYCKUWBG-DEOSSOPVSA-N                                                                                                                                                                                         
A1AK4 SMILES_CANONICAL CACTVS               3.385 "CNC(=O)c1cccc(c1)c2[nH]c3ncnc(N[C@@H](C(C)C)c4ccc5CCC[S](=O)(=O)c5c4)c3c2"                                                                                                                                         
A1AK4 SMILES           CACTVS               3.385 "CNC(=O)c1cccc(c1)c2[nH]c3ncnc(N[CH](C(C)C)c4ccc5CCC[S](=O)(=O)c5c4)c3c2"                                                                                                                                           
A1AK4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5cccc(c5)C(=O)NC"                                                                                                                                         
A1AK4 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5cccc(c5)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 
A1AK4 "SYSTEMATIC NAME" ACDLabs              12.01 "(3M)-3-(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)-N-methylbenzamide"     
A1AK4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-[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]-~{N}-methyl-benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AK4 "Create component" 2024-04-05 RCSB 
A1AK4 "Initial release"  2024-05-15 RCSB 
# 
