data_A1ANU
# 
_chem_comp.id                                    A1ANU 
_chem_comp.name                                  "7-[(1R)-1-{[(6M)-6-(3,3-dimethyl-2-oxo-2,3-dihydro-1H-indol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H31 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                     2024-04-17 
_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                        529.653 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ANU 
_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        7H13 
_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 
A1ANU N1  N1  N 0 1 Y N N N N N 8.789  -8.361  15.595 -0.720 -3.223 -0.507 N1  A1ANU 1  
A1ANU N3  N2  N 0 1 Y N N N N N 4.938  -9.604  15.210 3.154  -2.024 -0.666 N3  A1ANU 2  
A1ANU C4  C1  C 0 1 Y N N N N N 8.391  -9.105  14.539 -0.353 -2.022 -0.069 C4  A1ANU 3  
A1ANU C5  C2  C 0 1 Y N N N N N 7.861  -8.057  16.518 0.166  -4.065 -1.008 C5  A1ANU 4  
A1ANU C6  C3  C 0 1 Y N N N N N 6.195  -9.110  15.472 1.912  -2.599 -0.695 C6  A1ANU 5  
A1ANU C7  C4  C 0 1 Y N N N N N 4.975  -10.315 14.015 3.073  -0.758 -0.127 C7  A1ANU 6  
A1ANU C8  C5  C 0 1 Y N N N N N 3.774  -10.954 13.457 4.214  0.163  0.062  C8  A1ANU 7  
A1ANU C10 C6  C 0 1 Y N N N N N 2.636  -11.913 11.547 5.075  2.283  0.801  C10 A1ANU 8  
A1ANU C13 C7  C 0 1 Y N N N N N 2.753  -11.399 14.298 5.501  -0.222 -0.322 C13 A1ANU 9  
A1ANU C15 C8  C 0 1 N N N N N N 1.135  -14.036 15.379 8.656  -0.619 0.348  C15 A1ANU 10 
A1ANU C17 C9  C 0 1 N N N N N N -0.098 -13.573 13.257 8.598  1.860  0.016  C17 A1ANU 11 
A1ANU C20 C10 C 0 1 Y N N N N N 10.703 -7.808  12.480 -3.556 -0.296 0.538  C20 A1ANU 12 
A1ANU C21 C11 C 0 1 Y N N N N N 11.176 -6.557  12.855 -3.170 0.821  1.254  C21 A1ANU 13 
A1ANU C22 C12 C 0 1 Y N N N N N 11.149 -5.483  11.973 -3.965 1.946  1.253  C22 A1ANU 14 
A1ANU C24 C13 C 0 1 Y N N N N N 10.229 -6.888  10.296 -5.534 0.867  -0.181 C24 A1ANU 15 
A1ANU C26 C14 C 0 1 N N N N N N 9.838  -5.781  7.804  -7.925 2.302  -0.577 C26 A1ANU 16 
A1ANU C28 C15 C 0 1 N N N N N N 10.792 -4.448  9.717  -5.969 3.239  0.642  C28 A1ANU 17 
A1ANU O2  O1  O 0 1 N N N N N N 8.011  -7.214  9.034  -7.681 -0.356 -0.708 O2  A1ANU 18 
A1ANU S   S1  S 0 1 N N N N N N 9.430  -7.192  8.767  -7.020 0.828  -1.134 S   A1ANU 19 
A1ANU O1  O2  O 0 1 N N N N N N 10.017 -8.361  8.155  -6.583 0.985  -2.477 O1  A1ANU 20 
A1ANU C27 C16 C 0 1 N N N N N N 9.708  -4.520  8.647  -6.915 3.458  -0.525 C27 A1ANU 21 
A1ANU C23 C17 C 0 1 Y N N N N N 10.693 -5.617  10.668 -5.162 1.978  0.540  C23 A1ANU 22 
A1ANU C25 C18 C 0 1 Y N N N N N 10.241 -7.960  11.179 -4.735 -0.268 -0.178 C25 A1ANU 23 
A1ANU C3  C19 C 0 1 N N S N N N 10.654 -8.950  13.483 -2.694 -1.532 0.535  C3  A1ANU 24 
A1ANU C1  C20 C 0 1 N N N N N N 11.653 -10.077 13.148 -2.934 -2.325 1.821  C1  A1ANU 25 
A1ANU C2  C21 C 0 1 N N N N N N 11.636 -11.184 14.220 -2.695 -1.418 3.030  C2  A1ANU 26 
A1ANU C   C22 C 0 1 N N N N N N 13.080 -9.537  12.939 -4.375 -2.837 1.844  C   A1ANU 27 
A1ANU N   N3  N 0 1 N N N N N N 9.319  -9.526  13.638 -1.284 -1.144 0.456  N   A1ANU 28 
A1ANU C19 C23 C 0 1 Y N N N N N 7.034  -9.473  14.419 1.004  -1.668 -0.153 C19 A1ANU 29 
A1ANU N2  N4  N 0 1 Y N N N N N 6.575  -8.406  16.566 1.446  -3.777 -1.106 N2  A1ANU 30 
A1ANU C18 C24 C 0 1 Y N N N N N 6.249  -10.266 13.509 1.785  -0.489 0.204  C18 A1ANU 31 
A1ANU C12 C25 C 0 1 Y N N N N N 1.710  -12.156 13.772 6.554  0.641  -0.142 C12 A1ANU 32 
A1ANU C14 C26 C 0 1 N N N N N N 0.603  -12.928 14.450 8.032  0.533  -0.442 C14 A1ANU 33 
A1ANU C16 C27 C 0 1 N N N N N N -0.372 -11.989 15.181 8.261  0.338  -1.942 C16 A1ANU 34 
A1ANU O   O3  O 0 1 N N N N N N -1.098 -14.283 13.320 9.760  2.205  -0.040 O   A1ANU 35 
A1ANU N4  N5  N 0 1 N N N N N N 0.545  -13.183 12.125 7.574  2.582  0.500  N4  A1ANU 36 
A1ANU C11 C28 C 0 1 Y N N N N N 1.650  -12.383 12.406 6.360  1.899  0.418  C11 A1ANU 37 
A1ANU C9  C29 C 0 1 Y N N N N N 3.697  -11.201 12.084 4.011  1.427  0.620  C9  A1ANU 38 
A1ANU H1  H1  H 0 1 N N N N N N 4.130  -9.473  15.785 3.969  -2.445 -0.981 H1  A1ANU 39 
A1ANU H10 H2  H 0 1 N N N N N N 8.206  -7.443  17.337 -0.175 -5.030 -1.352 H10 A1ANU 40 
A1ANU H12 H3  H 0 1 N N N N N N 2.577  -12.098 10.485 4.912  3.257  1.237  H12 A1ANU 41 
A1ANU H13 H4  H 0 1 N N N N N N 2.772  -11.158 15.350 5.667  -1.196 -0.759 H13 A1ANU 42 
A1ANU H15 H5  H 0 1 N N N N N N 0.289  -14.563 15.844 8.464  -0.476 1.412  H15 A1ANU 43 
A1ANU H14 H6  H 0 1 N N N N N N 1.734  -14.749 14.793 8.218  -1.562 0.023  H14 A1ANU 44 
A1ANU H16 H7  H 0 1 N N N N N N 1.762  -13.587 16.163 9.732  -0.638 0.173  H16 A1ANU 45 
A1ANU H22 H8  H 0 1 N N N N N N 11.572 -6.416  13.850 -2.246 0.812  1.814  H22 A1ANU 46 
A1ANU H23 H9  H 0 1 N N N N N N 11.492 -4.517  12.312 -3.656 2.816  1.814  H23 A1ANU 47 
A1ANU H25 H10 H 0 1 N N N N N N 10.873 -5.873  7.443  -8.723 2.537  -1.282 H25 A1ANU 48 
A1ANU H26 H11 H 0 1 N N N N N N 9.155  -5.717  6.944  -8.345 2.129  0.414  H26 A1ANU 49 
A1ANU H29 H12 H 0 1 N N N N N N 11.779 -4.462  9.231  -5.286 4.086  0.700  H29 A1ANU 50 
A1ANU H30 H13 H 0 1 N N N N N N 10.676 -3.512  10.284 -6.554 3.204  1.561  H30 A1ANU 51 
A1ANU H28 H14 H 0 1 N N N N N N 9.794  -3.641  7.991  -6.346 3.487  -1.455 H28 A1ANU 52 
A1ANU H27 H15 H 0 1 N N N N N N 8.723  -4.517  9.136  -7.446 4.401  -0.392 H27 A1ANU 53 
A1ANU H24 H16 H 0 1 N N N N N N 9.886  -8.925  10.849 -5.040 -1.137 -0.741 H24 A1ANU 54 
A1ANU H   H17 H 0 1 N N N N N N 10.956 -8.537  14.457 -2.950 -2.151 -0.326 H   A1ANU 55 
A1ANU H5  H18 H 0 1 N N N N N N 11.330 -10.532 12.200 -2.247 -3.171 1.860  H5  A1ANU 56 
A1ANU H8  H19 H 0 1 N N N N N N 10.608 -11.553 14.351 -3.382 -0.572 2.991  H8  A1ANU 57 
A1ANU H7  H20 H 0 1 N N N N N N 12.285 -12.013 13.901 -2.866 -1.983 3.947  H7  A1ANU 58 
A1ANU H6  H21 H 0 1 N N N N N N 12.003 -10.777 15.173 -1.668 -1.054 3.014  H6  A1ANU 59 
A1ANU H3  H22 H 0 1 N N N N N N 13.066 -8.750  12.171 -5.062 -1.991 1.805  H3  A1ANU 60 
A1ANU H2  H23 H 0 1 N N N N N N 13.456 -9.120  13.885 -4.545 -3.482 0.983  H2  A1ANU 61 
A1ANU H4  H24 H 0 1 N N N N N N 13.738 -10.356 12.612 -4.546 -3.401 2.761  H4  A1ANU 62 
A1ANU H9  H25 H 0 1 N N N N N N 8.883  -9.435  12.743 -1.003 -0.271 0.771  H9  A1ANU 63 
A1ANU H21 H26 H 0 1 N N N N N N 6.597  -10.734 12.600 1.410  0.422  0.647  H21 A1ANU 64 
A1ANU H18 H27 H 0 1 N N N N N N -1.163 -12.583 15.662 7.794  -0.593 -2.263 H18 A1ANU 65 
A1ANU H19 H28 H 0 1 N N N N N N 0.174  -11.418 15.946 7.821  1.173  -2.489 H19 A1ANU 66 
A1ANU H17 H29 H 0 1 N N N N N N -0.824 -11.294 14.458 9.332  0.296  -2.144 H17 A1ANU 67 
A1ANU H20 H30 H 0 1 N N N N N N 0.259  -13.439 11.202 7.667  3.477  0.861  H20 A1ANU 68 
A1ANU H11 H31 H 0 1 N N N N N N 4.475  -10.832 11.432 3.018  1.733  0.914  H11 A1ANU 69 
# 
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 
A1ANU C   C1  SING N N 1  
A1ANU C2  C1  SING N N 2  
A1ANU C1  C3  SING N N 3  
A1ANU N   C3  SING N N 4  
A1ANU C4  N   SING N N 5  
A1ANU C4  N1  DOUB Y N 6  
A1ANU N1  C5  SING Y N 7  
A1ANU C5  N2  DOUB Y N 8  
A1ANU N2  C6  SING Y N 9  
A1ANU C6  N3  SING Y N 10 
A1ANU N3  C7  SING Y N 11 
A1ANU C8  C7  SING N N 12 
A1ANU C8  C9  DOUB Y N 13 
A1ANU C9  C10 SING Y N 14 
A1ANU C10 C11 DOUB Y N 15 
A1ANU C11 C12 SING Y N 16 
A1ANU C12 C13 DOUB Y N 17 
A1ANU C13 C8  SING Y N 18 
A1ANU C14 C12 SING N N 19 
A1ANU C15 C14 SING N N 20 
A1ANU C16 C14 SING N N 21 
A1ANU C17 C14 SING N N 22 
A1ANU O   C17 DOUB N N 23 
A1ANU N4  C17 SING N N 24 
A1ANU C11 N4  SING N N 25 
A1ANU C7  C18 DOUB Y N 26 
A1ANU C18 C19 SING Y N 27 
A1ANU C19 C4  SING Y N 28 
A1ANU C6  C19 DOUB Y N 29 
A1ANU C3  C20 SING N N 30 
A1ANU C20 C21 DOUB Y N 31 
A1ANU C21 C22 SING Y N 32 
A1ANU C22 C23 DOUB Y N 33 
A1ANU C23 C24 SING Y N 34 
A1ANU C25 C24 DOUB Y N 35 
A1ANU C20 C25 SING Y N 36 
A1ANU C24 S   SING N N 37 
A1ANU O1  S   DOUB N N 38 
A1ANU S   O2  DOUB N N 39 
A1ANU C26 S   SING N N 40 
A1ANU C27 C26 SING N N 41 
A1ANU C28 C27 SING N N 42 
A1ANU C23 C28 SING N N 43 
A1ANU N3  H1  SING N N 44 
A1ANU C5  H10 SING N N 45 
A1ANU C10 H12 SING N N 46 
A1ANU C13 H13 SING N N 47 
A1ANU C15 H15 SING N N 48 
A1ANU C15 H14 SING N N 49 
A1ANU C15 H16 SING N N 50 
A1ANU C21 H22 SING N N 51 
A1ANU C22 H23 SING N N 52 
A1ANU C26 H25 SING N N 53 
A1ANU C26 H26 SING N N 54 
A1ANU C28 H29 SING N N 55 
A1ANU C28 H30 SING N N 56 
A1ANU C27 H28 SING N N 57 
A1ANU C27 H27 SING N N 58 
A1ANU C25 H24 SING N N 59 
A1ANU C3  H   SING N N 60 
A1ANU C1  H5  SING N N 61 
A1ANU C2  H8  SING N N 62 
A1ANU C2  H7  SING N N 63 
A1ANU C2  H6  SING N N 64 
A1ANU C   H3  SING N N 65 
A1ANU C   H2  SING N N 66 
A1ANU C   H4  SING N N 67 
A1ANU N   H9  SING N N 68 
A1ANU C18 H21 SING N N 69 
A1ANU C16 H18 SING N N 70 
A1ANU C16 H19 SING N N 71 
A1ANU C16 H17 SING N N 72 
A1ANU N4  H20 SING N N 73 
A1ANU C9  H11 SING N N 74 
# 
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 
A1ANU SMILES           ACDLabs              12.01 "O=C1Nc2ccc(cc2C1(C)C)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C"                                                                                                                                               
A1ANU InChI            InChI                1.06  "InChI=1S/C29H31N5O3S/c1-16(2)25(19-8-7-17-6-5-11-38(36,37)24(17)13-19)34-27-20-14-23(32-26(20)30-15-31-27)18-9-10-22-21(12-18)29(3,4)28(35)33-22/h7-10,12-16,25H,5-6,11H2,1-4H3,(H,33,35)(H2,30,31,32,34)/t25-/m1/s1" 
A1ANU InChIKey         InChI                1.06  AZBXATZFZIBFDC-RUZDIDTESA-N                                                                                                                                                                                            
A1ANU SMILES_CANONICAL CACTVS               3.385 "CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3ccc4NC(=O)C(C)(C)c4c3)c5ccc6CCC[S](=O)(=O)c6c5"                                                                                                                                       
A1ANU SMILES           CACTVS               3.385 "CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3ccc4NC(=O)C(C)(C)c4c3)c5ccc6CCC[S](=O)(=O)c6c5"                                                                                                                                        
A1ANU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5ccc6c(c5)C(C(=O)N6)(C)C"                                                                                                                                    
A1ANU SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5ccc6c(c5)C(C(=O)N6)(C)C"                                                                                                                                         
# 
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 
A1ANU "SYSTEMATIC NAME" ACDLabs              12.01 "7-[(1R)-1-{[(6M)-6-(3,3-dimethyl-2-oxo-2,3-dihydro-1H-indol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione" 
A1ANU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-[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]-3,3-dimethyl-1~{H}-indol-2-one"       
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ANU "Create component" 2024-04-17 RCSB 
A1ANU "Initial release"  2024-05-15 RCSB 
# 
