data_A1ANR
# 
_chem_comp.id                                    A1ANR 
_chem_comp.name                                  "4-{[(1S)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-N-(1-methylazetidin-3-yl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H30 N6 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-16 
_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                        482.598 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ANR 
_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        7H0Y 
_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 
A1ANR N1  N1  N 0 1 Y N N N N N -10.275 -6.588  19.175 -0.249  -2.859 0.738  N1  A1ANR 1  
A1ANR N3  N2  N 0 1 Y N N N N N -14.148 -7.598  19.908 -4.029  -1.395 0.604  N3  A1ANR 2  
A1ANR C4  C1  C 0 1 Y N N N N N -10.744 -7.818  18.872 -0.515  -1.703 0.139  C4  A1ANR 3  
A1ANR C5  C2  C 0 1 Y N N N N N -11.145 -5.709  19.687 -1.206  -3.568 1.309  C5  A1ANR 4  
A1ANR C6  C3  C 0 1 Y N N N N N -12.890 -7.104  19.666 -2.834  -2.040 0.749  C6  A1ANR 5  
A1ANR C7  C4  C 0 1 Y N N N N N -14.194 -8.915  19.471 -3.821  -0.217 -0.093 C7  A1ANR 6  
A1ANR C8  C5  C 0 1 N N N N N N -15.409 -9.757  19.638 -4.860  0.757  -0.449 C8  A1ANR 7  
A1ANR C10 C6  C 0 1 N N N N N N -17.791 -10.597 21.872 -8.590  0.915  -0.548 C10 A1ANR 8  
A1ANR C13 C7  C 0 1 Y N N N N N -12.972 -9.260  18.948 -2.499  -0.108 -0.393 C13 A1ANR 9  
A1ANR C15 C8  C 0 1 Y N N N N N -8.361  -8.372  16.496 2.819   -0.294 -0.558 C15 A1ANR 10 
A1ANR C17 C9  C 0 1 Y N N N N N -7.710  -7.063  14.583 3.416   1.798  -1.545 C17 A1ANR 11 
A1ANR C20 C10 C 0 1 Y N N N N N -8.777  -9.377  15.632 3.981   -0.260 0.184  C20 A1ANR 12 
A1ANR C21 C11 C 0 1 N N N N N N -8.868  -10.083 11.670 7.340   2.113  0.378  C21 A1ANR 13 
A1ANR C22 C12 C 0 1 N N N N N N -8.961  -8.593  11.378 6.422   3.318  0.124  C22 A1ANR 14 
A1ANR O2  O1  O 0 1 N N N N N N -10.857 -10.236 13.320 6.893   -0.479 0.854  O2  A1ANR 15 
A1ANR S   S1  S 0 1 N N N N N N -9.436  -10.439 13.293 6.307   0.795  1.085  S   A1ANR 16 
A1ANR O1  O2  O 0 1 N N N N N N -8.929  -11.720 13.723 5.835   1.166  2.373  O1  A1ANR 17 
A1ANR C23 C13 C 0 1 N N N N N N -7.949  -7.838  12.202 5.503   3.005  -1.044 C23 A1ANR 18 
A1ANR C18 C14 C 0 1 Y N N N N N -8.131  -8.046  13.690 4.596   1.834  -0.804 C18 A1ANR 19 
A1ANR C16 C15 C 0 1 Y N N N N N -7.830  -7.219  15.953 2.535   0.746  -1.424 C16 A1ANR 20 
A1ANR C19 C16 C 0 1 Y N N N N N -8.689  -9.203  14.252 4.863   0.805  0.069  C19 A1ANR 21 
A1ANR C3  C17 C 0 1 N N S N N N -8.499  -8.523  17.996 1.869   -1.457 -0.431 C3  A1ANR 22 
A1ANR C1  C18 C 0 1 N N N N N N -7.532  -9.594  18.560 2.087   -2.423 -1.598 C1  A1ANR 23 
A1ANR C2  C19 C 0 1 N N N N N N -7.646  -9.700  20.074 3.529   -2.936 -1.573 C2  A1ANR 24 
A1ANR C   C20 C 0 1 N N N N N N -6.095  -9.316  18.148 1.123   -3.605 -1.469 C   A1ANR 25 
A1ANR N   N3  N 0 1 N N N N N N -9.876  -8.762  18.417 0.489   -0.967 -0.455 N   A1ANR 26 
A1ANR C14 C21 C 0 1 Y N N N N N -12.121 -8.126  19.086 -1.849  -1.247 0.126  C14 A1ANR 27 
A1ANR N2  N4  N 0 1 Y N N N N N -12.441 -5.878  19.976 -2.464  -3.184 1.322  N2  A1ANR 28 
A1ANR O   O3  O 0 1 N N N N N N -15.410 -10.943 19.280 -4.564  1.764  -1.066 O   A1ANR 29 
A1ANR N4  N5  N 0 1 N N N N N N -16.484 -9.149  20.169 -6.141  0.537  -0.094 N4  A1ANR 30 
A1ANR C9  C22 C 0 1 N N N N N N -17.713 -9.852  20.524 -7.178  1.510  -0.450 C9  A1ANR 31 
A1ANR C12 C23 C 0 1 N N N N N N -18.901 -9.002  21.013 -7.767  2.267  0.749  C12 A1ANR 32 
A1ANR N5  N6  N 0 1 N N N N N N -19.202 -10.160 21.871 -9.091  2.135  0.113  N5  A1ANR 33 
A1ANR C11 C24 C 0 1 N N N N N N -19.737 -9.897  23.199 -10.122 1.809  1.108  C11 A1ANR 34 
A1ANR H1  H1  H 0 1 N N N N N N -14.903 -7.095  20.328 -4.885  -1.711 0.936  H1  A1ANR 35 
A1ANR H10 H2  H 0 1 N N N N N N -10.746 -4.727  19.896 -0.945  -4.502 1.784  H10 A1ANR 36 
A1ANR H13 H3  H 0 1 N N N N N N -17.636 -11.685 21.818 -8.943  0.801  -1.573 H13 A1ANR 37 
A1ANR H14 H4  H 0 1 N N N N N N -17.170 -10.178 22.677 -8.725  0.012  0.047  H14 A1ANR 38 
A1ANR H20 H5  H 0 1 N N N N N N -12.706 -10.212 18.514 -2.032  0.703  -0.932 H20 A1ANR 39 
A1ANR H22 H6  H 0 1 N N N N N N -7.277  -6.153  14.195 3.188   2.608  -2.223 H22 A1ANR 40 
A1ANR H23 H7  H 0 1 N N N N N N -9.171  -10.299 16.032 4.207   -1.070 0.862  H23 A1ANR 41 
A1ANR H25 H8  H 0 1 N N N N N N -7.820  -10.404 11.577 7.780   1.777  -0.561 H25 A1ANR 42 
A1ANR H24 H9  H 0 1 N N N N N N -9.486  -10.632 10.944 8.127   2.386  1.080  H24 A1ANR 43 
A1ANR H27 H10 H 0 1 N N N N N N -8.763  -8.419  10.310 5.825   3.516  1.014  H27 A1ANR 44 
A1ANR H26 H11 H 0 1 N N N N N N -9.971  -8.236  11.627 7.026   4.194  -0.111 H26 A1ANR 45 
A1ANR H28 H12 H 0 1 N N N N N N -6.942  -8.179  11.920 4.891   3.883  -1.250 H28 A1ANR 46 
A1ANR H29 H13 H 0 1 N N N N N N -8.048  -6.765  11.983 6.115   2.795  -1.921 H29 A1ANR 47 
A1ANR H21 H14 H 0 1 N N N N N N -7.503  -6.425  16.608 1.625   0.733  -2.005 H21 A1ANR 48 
A1ANR H   H15 H 0 1 N N N N N N -8.186  -7.565  18.437 2.054   -1.976 0.509  H   A1ANR 49 
A1ANR H5  H16 H 0 1 N N N N N N -7.825  -10.564 18.131 1.903   -1.905 -2.538 H5  A1ANR 50 
A1ANR H6  H17 H 0 1 N N N N N N -8.692  -9.901  20.350 3.714   -3.455 -0.632 H6  A1ANR 51 
A1ANR H7  H18 H 0 1 N N N N N N -7.008  -10.521 20.433 3.684   -3.624 -2.404 H7  A1ANR 52 
A1ANR H8  H19 H 0 1 N N N N N N -7.321  -8.755  20.533 4.215   -2.095 -1.664 H8  A1ANR 53 
A1ANR H3  H20 H 0 1 N N N N N N -6.035  -9.243  17.052 0.097   -3.239 -1.486 H3  A1ANR 54 
A1ANR H2  H21 H 0 1 N N N N N N -5.762  -8.369  18.597 1.279   -4.293 -2.299 H2  A1ANR 55 
A1ANR H4  H22 H 0 1 N N N N N N -5.449  -10.135 18.497 1.308   -4.123 -0.528 H4  A1ANR 56 
A1ANR H9  H23 H 0 1 N N N N N N -10.326 -9.173  17.624 0.282   -0.124 -0.889 H9  A1ANR 57 
A1ANR H11 H24 H 0 1 N N N N N N -16.439 -8.163  20.329 -6.377  -0.265 0.398  H11 A1ANR 58 
A1ANR H12 H25 H 0 1 N N N N N N -18.038 -10.517 19.710 -6.901  2.145  -1.291 H12 A1ANR 59 
A1ANR H19 H26 H 0 1 N N N N N N -19.660 -8.774  20.250 -7.681  1.725  1.690  H19 A1ANR 60 
A1ANR H18 H27 H 0 1 N N N N N N -18.629 -8.080  21.548 -7.421  3.298  0.823  H18 A1ANR 61 
A1ANR H15 H29 H 0 1 N N N N N N -20.786 -9.578  23.116 -9.700  1.149  1.865  H15 A1ANR 62 
A1ANR H17 H30 H 0 1 N N N N N N -19.679 -10.813 23.805 -10.474 2.726  1.580  H17 A1ANR 63 
A1ANR H16 H31 H 0 1 N N N N N N -19.149 -9.101  23.680 -10.957 1.310  0.615  H16 A1ANR 64 
# 
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 
A1ANR C   C1  SING N N 1  
A1ANR C2  C1  SING N N 2  
A1ANR C1  C3  SING N N 3  
A1ANR N   C3  SING N N 4  
A1ANR C4  N   SING N N 5  
A1ANR C4  N1  DOUB Y N 6  
A1ANR N1  C5  SING Y N 7  
A1ANR C5  N2  DOUB Y N 8  
A1ANR N2  C6  SING Y N 9  
A1ANR C6  N3  SING Y N 10 
A1ANR N3  C7  SING Y N 11 
A1ANR C8  C7  SING N N 12 
A1ANR O   C8  DOUB N N 13 
A1ANR N4  C8  SING N N 14 
A1ANR C9  N4  SING N N 15 
A1ANR C9  C10 SING N N 16 
A1ANR C10 N5  SING N N 17 
A1ANR C11 N5  SING N N 18 
A1ANR N5  C12 SING N N 19 
A1ANR C12 C9  SING N N 20 
A1ANR C7  C13 DOUB Y N 21 
A1ANR C13 C14 SING Y N 22 
A1ANR C14 C4  SING Y N 23 
A1ANR C6  C14 DOUB Y N 24 
A1ANR C3  C15 SING N N 25 
A1ANR C15 C16 DOUB Y N 26 
A1ANR C16 C17 SING Y N 27 
A1ANR C17 C18 DOUB Y N 28 
A1ANR C18 C19 SING Y N 29 
A1ANR C20 C19 DOUB Y N 30 
A1ANR C15 C20 SING Y N 31 
A1ANR C19 S   SING N N 32 
A1ANR O1  S   DOUB N N 33 
A1ANR S   O2  DOUB N N 34 
A1ANR C21 S   SING N N 35 
A1ANR C22 C21 SING N N 36 
A1ANR C23 C22 SING N N 37 
A1ANR C18 C23 SING N N 38 
A1ANR N3  H1  SING N N 39 
A1ANR C5  H10 SING N N 40 
A1ANR C10 H13 SING N N 41 
A1ANR C10 H14 SING N N 42 
A1ANR C13 H20 SING N N 43 
A1ANR C17 H22 SING N N 44 
A1ANR C20 H23 SING N N 45 
A1ANR C21 H25 SING N N 46 
A1ANR C21 H24 SING N N 47 
A1ANR C22 H27 SING N N 48 
A1ANR C22 H26 SING N N 49 
A1ANR C23 H28 SING N N 50 
A1ANR C23 H29 SING N N 51 
A1ANR C16 H21 SING N N 52 
A1ANR C3  H   SING N N 53 
A1ANR C1  H5  SING N N 54 
A1ANR C2  H6  SING N N 55 
A1ANR C2  H7  SING N N 56 
A1ANR C2  H8  SING N N 57 
A1ANR C   H3  SING N N 58 
A1ANR C   H2  SING N N 59 
A1ANR C   H4  SING N N 60 
A1ANR N   H9  SING N N 61 
A1ANR N4  H11 SING N N 62 
A1ANR C9  H12 SING N N 63 
A1ANR C12 H19 SING N N 64 
A1ANR C12 H18 SING N N 65 
A1ANR C11 H15 SING N N 66 
A1ANR C11 H17 SING N N 67 
A1ANR C11 H16 SING N N 68 
# 
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 
A1ANR SMILES           ACDLabs              12.01 "CN1CC(C1)NC(=O)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C"                                                                                                                                                  
A1ANR InChI            InChI                1.06  "InChI=1S/C24H30N6O3S/c1-14(2)21(16-7-6-15-5-4-8-34(32,33)20(15)9-16)29-23-18-10-19(28-22(18)25-13-26-23)24(31)27-17-11-30(3)12-17/h6-7,9-10,13-14,17,21H,4-5,8,11-12H2,1-3H3,(H,27,31)(H2,25,26,28,29)/t21-/m0/s1" 
A1ANR InChIKey         InChI                1.06  BDLKQPHDUZTNPZ-NRFANRHFSA-N                                                                                                                                                                                         
A1ANR SMILES_CANONICAL CACTVS               3.385 "CC(C)[C@H](Nc1ncnc2[nH]c(cc12)C(=O)NC3CN(C)C3)c4ccc5CCC[S](=O)(=O)c5c4"                                                                                                                                            
A1ANR SMILES           CACTVS               3.385 "CC(C)[CH](Nc1ncnc2[nH]c(cc12)C(=O)NC3CN(C)C3)c4ccc5CCC[S](=O)(=O)c5c4"                                                                                                                                             
A1ANR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)C(=O)NC5CN(C5)C"                                                                                                                                           
A1ANR SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)C(=O)NC5CN(C5)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 
A1ANR "SYSTEMATIC NAME" ACDLabs              12.01 "4-{[(1S)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-N-(1-methylazetidin-3-yl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide"         
A1ANR "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}-(1-methylazetidin-3-yl)-7~{H}-pyrrolo[2,3-d]pyrimidine-6-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 
A1ANR "Create component" 2024-04-16 RCSB 
A1ANR "Initial release"  2024-05-15 RCSB 
# 
