data_A1AOA
# 
_chem_comp.id                                    A1AOA 
_chem_comp.name                                  "7-[(1S)-1-{[(5R,8S)-10-acetyl-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[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                               "C24 H30 N4 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-18 
_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                        454.585 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AOA 
_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        7H1C 
_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 
A1AOA N1  N1  N 0 1 Y N N N N N 7.886  -15.053 14.240 3.961  -2.412 -1.301 N1  A1AOA 1  
A1AOA N3  N2  N 0 1 N N N N N N 5.327  -16.168 17.278 0.763  -0.437 0.288  N3  A1AOA 2  
A1AOA C4  C1  C 0 1 N N N N N N 8.749  -16.178 18.328 2.998  1.761  -1.635 C4  A1AOA 3  
A1AOA C5  C2  C 0 1 N N S N N N 8.122  -17.215 17.383 3.149  1.062  -0.258 C5  A1AOA 4  
A1AOA C6  C3  C 0 1 Y N N N N N 7.532  -16.284 16.333 3.035  -0.421 -0.531 C6  A1AOA 5  
A1AOA C7  C4  C 0 1 Y N N N N N 8.348  -15.831 15.234 4.100  -1.113 -1.059 C7  A1AOA 6  
A1AOA C8  C5  C 0 1 Y N N N N N 6.610  -14.696 14.351 2.830  -3.032 -1.032 C8  A1AOA 7  
A1AOA C10 C6  C 0 1 N N S N N N 4.015  -15.568 17.482 -0.473 -1.169 0.574  C10 A1AOA 8  
A1AOA C13 C7  C 0 1 Y N N N N N 3.535  -12.058 18.904 -2.586 1.915  1.083  C13 A1AOA 9  
A1AOA C15 C8  C 0 1 Y N N N N N 4.797  -13.342 20.462 -3.920 0.279  -0.025 C15 A1AOA 10 
A1AOA C17 C9  C 0 1 N N N N N N 5.201  -12.264 22.919 -6.639 0.970  -0.275 C17 A1AOA 11 
A1AOA C20 C10 C 0 1 N N N N N N 3.031  -16.656 17.966 -0.372 -1.820 1.955  C20 A1AOA 12 
A1AOA C21 C11 C 0 1 N N N N N N 2.921  -17.800 16.953 -1.663 -2.584 2.254  C21 A1AOA 13 
A1AOA C22 C12 C 0 1 N N N N N N 1.655  -16.085 18.274 0.811  -2.790 1.976  C22 A1AOA 14 
A1AOA O2  O1  O 0 1 N N N N N N 7.081  -13.547 21.624 -5.686 -1.524 -0.152 O2  A1AOA 15 
A1AOA S   S1  S 0 1 N N N N N N 5.674  -13.634 21.925 -5.417 -0.277 -0.779 S   A1AOA 16 
A1AOA O1  O2  O 0 1 N N N N N N 5.189  -14.855 22.511 -5.162 -0.194 -2.174 O1  A1AOA 17 
A1AOA C18 C13 C 0 1 N N N N N N 5.253  -10.961 22.124 -5.985 2.346  -0.471 C18 A1AOA 18 
A1AOA C19 C14 C 0 1 N N N N N N 4.169  -10.919 21.057 -4.915 2.542  0.588  C19 A1AOA 19 
A1AOA C14 C15 C 0 1 Y N N N N N 4.186  -12.117 20.138 -3.805 1.535  0.522  C14 A1AOA 20 
A1AOA C12 C16 C 0 1 Y N N N N N 3.463  -13.154 18.060 -1.514 1.051  1.100  C12 A1AOA 21 
A1AOA C16 C17 C 0 1 Y N N N N N 4.737  -14.435 19.611 -2.839 -0.592 -0.010 C16 A1AOA 22 
A1AOA C11 C18 C 0 1 Y N N N N N 4.057  -14.361 18.401 -1.639 -0.213 0.554  C11 A1AOA 23 
A1AOA C9  C19 C 0 1 Y N N N N N 6.194  -15.806 16.303 1.852  -1.102 -0.252 C9  A1AOA 24 
A1AOA C3  C20 C 0 1 N N N N N N 10.129 -15.857 17.687 4.412  1.694  -2.250 C3  A1AOA 25 
A1AOA N   N3  N 0 1 N N N N N N 9.317  -17.895 16.865 4.564  1.321  0.112  N   A1AOA 26 
A1AOA C1  C21 C 0 1 N N N N N N 9.489  -19.244 16.811 5.061  1.689  1.310  C1  A1AOA 27 
A1AOA O   O3  O 0 1 N N N N N N 8.578  -20.001 17.133 4.316  1.848  2.253  O   A1AOA 28 
A1AOA C   C22 C 0 1 N N N N N N 10.816 -19.759 16.334 6.544  1.903  1.476  C   A1AOA 29 
A1AOA N2  N4  N 0 1 Y N N N N N 5.741  -15.014 15.315 1.791  -2.405 -0.517 N2  A1AOA 30 
A1AOA C23 C23 C 0 1 N N N N N N 9.813  -16.192 15.188 5.412  -0.435 -1.351 C23 A1AOA 31 
A1AOA C2  C24 C 0 1 N N R N N N 10.271 -16.831 16.499 5.297  1.077  -1.152 C2  A1AOA 32 
A1AOA H11 H1  H 0 1 N N N N N N 5.157  -17.143 17.138 0.819  0.513  0.477  H11 A1AOA 33 
A1AOA H8  H2  H 0 1 N N N N N N 8.876  -16.597 19.337 2.284  1.223  -2.260 H8  A1AOA 34 
A1AOA H9  H3  H 0 1 N N N N N N 8.125  -15.274 18.383 2.684  2.797  -1.505 H9  A1AOA 35 
A1AOA H1  H4  H 0 1 N N N N N N 7.385  -17.872 17.868 2.431  1.415  0.482  H1  A1AOA 36 
A1AOA H10 H5  H 0 1 N N N N N N 6.227  -14.068 13.560 2.751  -4.089 -1.240 H10 A1AOA 37 
A1AOA H2  H6  H 0 1 N N N N N N 3.648  -15.219 16.505 -0.623 -1.940 -0.181 H2  A1AOA 38 
A1AOA H13 H7  H 0 1 N N N N N N 3.074  -11.130 18.599 -2.480 2.903  1.506  H13 A1AOA 39 
A1AOA H16 H8  H 0 1 N N N N N N 4.175  -12.422 23.283 -7.530 0.890  -0.898 H16 A1AOA 40 
A1AOA H15 H9  H 0 1 N N N N N N 5.886  -12.189 23.776 -6.905 0.829  0.773  H15 A1AOA 41 
A1AOA H21 H10 H 0 1 N N N N N N 3.436  -17.076 18.899 -0.223 -1.049 2.711  H21 A1AOA 42 
A1AOA H22 H11 H 0 1 N N N N N N 2.214  -18.555 17.327 -1.813 -3.355 1.498  H22 A1AOA 43 
A1AOA H24 H12 H 0 1 N N N N N N 2.560  -17.405 15.992 -1.591 -3.049 3.238  H24 A1AOA 44 
A1AOA H23 H13 H 0 1 N N N N N N 3.910  -18.261 16.812 -2.506 -1.893 2.239  H23 A1AOA 45 
A1AOA H25 H14 H 0 1 N N N N N N 0.990  -16.893 18.614 1.731  -2.246 1.763  H25 A1AOA 46 
A1AOA H26 H15 H 0 1 N N N N N N 1.742  -15.325 19.064 0.883  -3.254 2.959  H26 A1AOA 47 
A1AOA H27 H16 H 0 1 N N N N N N 1.238  -15.624 17.366 0.662  -3.561 1.220  H27 A1AOA 48 
A1AOA H17 H17 H 0 1 N N N N N N 5.110  -10.115 22.813 -5.532 2.397  -1.461 H17 A1AOA 49 
A1AOA H18 H18 H 0 1 N N N N N N 6.237  -10.877 21.639 -6.741 3.126  -0.376 H18 A1AOA 50 
A1AOA H19 H19 H 0 1 N N N N N N 3.190  -10.876 21.556 -4.488 3.538  0.472  H19 A1AOA 51 
A1AOA H20 H20 H 0 1 N N N N N N 4.311  -10.012 20.451 -5.382 2.478  1.571  H20 A1AOA 52 
A1AOA H12 H21 H 0 1 N N N N N N 2.936  -13.068 17.121 -0.577 1.360  1.539  H12 A1AOA 53 
A1AOA H14 H22 H 0 1 N N N N N N 5.225  -15.356 19.892 -2.939 -1.576 -0.444 H14 A1AOA 54 
A1AOA H6  H23 H 0 1 N N N N N N 10.938 -16.019 18.415 4.410  1.059  -3.137 H6  A1AOA 55 
A1AOA H7  H24 H 0 1 N N N N N N 10.156 -14.815 17.335 4.763  2.695  -2.503 H7  A1AOA 56 
A1AOA H5  H25 H 0 1 N N N N N N 10.804 -20.859 16.333 6.787  2.944  1.260  H5  A1AOA 57 
A1AOA H4  H26 H 0 1 N N N N N N 11.006 -19.393 15.314 6.832  1.668  2.501  H4  A1AOA 58 
A1AOA H3  H27 H 0 1 N N N N N N 11.611 -19.402 17.005 7.084  1.253  0.789  H3  A1AOA 59 
A1AOA H28 H28 H 0 1 N N N N N N 9.981  -16.903 14.365 6.175  -0.828 -0.680 H28 A1AOA 60 
A1AOA H29 H29 H 0 1 N N N N N N 10.401 -15.280 15.010 5.700  -0.640 -2.382 H29 A1AOA 61 
A1AOA H   H30 H 0 1 N N N N N N 11.301 -17.209 16.419 6.283  1.541  -1.128 H   A1AOA 62 
# 
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 
A1AOA C   C1  SING N N 1  
A1AOA O   C1  DOUB N N 2  
A1AOA C1  N   SING N N 3  
A1AOA N   C2  SING N N 4  
A1AOA C2  C3  SING N N 5  
A1AOA C3  C4  SING N N 6  
A1AOA C4  C5  SING N N 7  
A1AOA N   C5  SING N N 8  
A1AOA C5  C6  SING N N 9  
A1AOA C6  C7  DOUB Y N 10 
A1AOA C7  N1  SING Y N 11 
A1AOA N1  C8  DOUB Y N 12 
A1AOA C8  N2  SING Y N 13 
A1AOA N2  C9  DOUB Y N 14 
A1AOA C6  C9  SING Y N 15 
A1AOA C9  N3  SING N N 16 
A1AOA N3  C10 SING N N 17 
A1AOA C10 C11 SING N N 18 
A1AOA C11 C12 DOUB Y N 19 
A1AOA C12 C13 SING Y N 20 
A1AOA C13 C14 DOUB Y N 21 
A1AOA C14 C15 SING Y N 22 
A1AOA C16 C15 DOUB Y N 23 
A1AOA C11 C16 SING Y N 24 
A1AOA C15 S   SING N N 25 
A1AOA O1  S   DOUB N N 26 
A1AOA S   O2  DOUB N N 27 
A1AOA C17 S   SING N N 28 
A1AOA C18 C17 SING N N 29 
A1AOA C19 C18 SING N N 30 
A1AOA C14 C19 SING N N 31 
A1AOA C20 C10 SING N N 32 
A1AOA C21 C20 SING N N 33 
A1AOA C22 C20 SING N N 34 
A1AOA C23 C7  SING N N 35 
A1AOA C2  C23 SING N N 36 
A1AOA N3  H11 SING N N 37 
A1AOA C4  H8  SING N N 38 
A1AOA C4  H9  SING N N 39 
A1AOA C5  H1  SING N N 40 
A1AOA C8  H10 SING N N 41 
A1AOA C10 H2  SING N N 42 
A1AOA C13 H13 SING N N 43 
A1AOA C17 H16 SING N N 44 
A1AOA C17 H15 SING N N 45 
A1AOA C20 H21 SING N N 46 
A1AOA C21 H22 SING N N 47 
A1AOA C21 H24 SING N N 48 
A1AOA C21 H23 SING N N 49 
A1AOA C22 H25 SING N N 50 
A1AOA C22 H26 SING N N 51 
A1AOA C22 H27 SING N N 52 
A1AOA C18 H17 SING N N 53 
A1AOA C18 H18 SING N N 54 
A1AOA C19 H19 SING N N 55 
A1AOA C19 H20 SING N N 56 
A1AOA C12 H12 SING N N 57 
A1AOA C16 H14 SING N N 58 
A1AOA C3  H6  SING N N 59 
A1AOA C3  H7  SING N N 60 
A1AOA C   H5  SING N N 61 
A1AOA C   H4  SING N N 62 
A1AOA C   H3  SING N N 63 
A1AOA C23 H28 SING N N 64 
A1AOA C23 H29 SING N N 65 
A1AOA C2  H   SING N N 66 
# 
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 
A1AOA SMILES           ACDLabs              12.01 "CC(=O)N1C2CCC1Cc1ncnc(NC(c3ccc4CCCS(=O)(=O)c4c3)C(C)C)c21"                                                                                                                                               
A1AOA InChI            InChI                1.06  "InChI=1S/C24H30N4O3S/c1-14(2)23(17-7-6-16-5-4-10-32(30,31)21(16)11-17)27-24-22-19(25-13-26-24)12-18-8-9-20(22)28(18)15(3)29/h6-7,11,13-14,18,20,23H,4-5,8-10,12H2,1-3H3,(H,25,26,27)/t18-,20+,23-/m0/s1" 
A1AOA InChIKey         InChI                1.06  YQVZACVGLGJOQE-NOXFTYBFSA-N                                                                                                                                                                               
A1AOA SMILES_CANONICAL CACTVS               3.385 "CC(C)[C@H](Nc1ncnc2C[C@H]3CC[C@H](N3C(C)=O)c12)c4ccc5CCC[S](=O)(=O)c5c4"                                                                                                                                 
A1AOA SMILES           CACTVS               3.385 "CC(C)[CH](Nc1ncnc2C[CH]3CC[CH](N3C(C)=O)c12)c4ccc5CCC[S](=O)(=O)c5c4"                                                                                                                                    
A1AOA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4c(ncn3)C[C@H]5CC[C@@H]4N5C(=O)C"                                                                                                                               
A1AOA SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4c(ncn3)CC5CCC4N5C(=O)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 
A1AOA "SYSTEMATIC NAME" ACDLabs              12.01 "7-[(1S)-1-{[(5R,8S)-10-acetyl-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[d]pyrimidin-4-yl]amino}-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione"                      
A1AOA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[(1~{S},9~{R})-3-[[(1~{S})-1-[1,1-bis(oxidanylidene)-3,4-dihydro-2~{H}-thiochromen-7-yl]-2-methyl-propyl]amino]-4,6,12-triazatricyclo[7.2.1.0^{2,7}]dodeca-2(7),3,5-trien-12-yl]ethanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AOA "Create component" 2024-04-18 RCSB 
A1AOA "Initial release"  2024-05-15 RCSB 
# 
