data_A1ANP
# 
_chem_comp.id                                    A1ANP 
_chem_comp.name                                  "7-{(1R)-2-methyl-1-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl}-3,4-dihydro-1lambda~6~-thiopyrano[2,3-b]pyridine-1,1(2H)-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H21 N5 O2 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                        371.457 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ANP 
_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        7H0W 
_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 
A1ANP N1  N1  N 0 1 Y N N N N N 8.689  -8.233  15.485 -3.231 -1.298 0.931  N1  A1ANP 1  
A1ANP N3  N2  N 0 1 Y N N N N N 4.758  -9.209  15.083 -6.305 1.208  0.089  N3  A1ANP 2  
A1ANP C4  C1  C 0 1 Y N N N N N 8.233  -8.892  14.392 -3.039 -0.177 0.243  C4  A1ANP 3  
A1ANP C5  C2  C 0 1 Y N N N N N 7.793  -7.957  16.440 -4.433 -1.634 1.364  C5  A1ANP 4  
A1ANP C6  C3  C 0 1 Y N N N N N 6.054  -8.858  15.362 -5.408 0.248  0.467  C6  A1ANP 5  
A1ANP C7  C4  C 0 1 Y N N N N N 4.735  -9.816  13.846 -5.666 2.198  -0.612 C7  A1ANP 6  
A1ANP C8  C5  C 0 1 Y N N N N N 5.988  -9.847  13.316 -4.356 1.915  -0.707 C8  A1ANP 7  
A1ANP C10 C6  C 0 1 Y N N N N N 10.599 -7.634  12.347 0.634  0.113  0.050  C10 A1ANP 8  
A1ANP C13 C7  C 0 1 Y N N N N N 10.675 -5.513  10.532 2.964  1.545  0.019  C13 A1ANP 9  
A1ANP C15 C8  C 0 1 N N N N N N 9.835  -5.790  7.706  5.737  0.441  -0.204 C15 A1ANP 10 
A1ANP C17 C9  C 0 1 N N N N N N 10.779 -4.378  9.539  4.201  2.390  -0.020 C17 A1ANP 11 
A1ANP O1  O1  O 0 1 N N N N N N 10.062 -8.337  8.134  4.524  -1.154 1.565  O1  A1ANP 12 
A1ANP S   S1  S 0 1 N N N N N N 9.460  -7.175  8.723  4.441  -0.768 0.200  S   A1ANP 13 
A1ANP O   O2  O 0 1 N N N N N N 8.036  -7.212  8.984  4.321  -1.737 -0.832 O   A1ANP 14 
A1ANP C16 C10 C 0 1 N N N N N N 9.708  -4.478  8.472  5.422  1.720  0.586  C16 A1ANP 15 
A1ANP C12 C11 C 0 1 Y N N N N N 11.066 -5.339  11.850 1.741  2.219  -0.038 C12 A1ANP 16 
A1ANP C11 C12 C 0 1 Y N N N N N 11.036 -6.382  12.758 0.567  1.491  -0.021 C11 A1ANP 17 
A1ANP C14 C13 C 0 1 Y N N N N N 10.227 -6.810  10.248 2.948  0.172  0.099  C14 A1ANP 18 
A1ANP N4  N3  N 0 1 Y N N N N N 10.216 -7.871  11.077 1.801  -0.491 0.106  N4  A1ANP 19 
A1ANP C3  C14 C 0 1 N N S N N N 10.495 -8.782  13.334 -0.634 -0.701 0.069  C3  A1ANP 20 
A1ANP C1  C15 C 0 1 N N N N N N 11.435 -9.960  13.000 -0.555 -1.794 -0.998 C1  A1ANP 21 
A1ANP C2  C16 C 0 1 N N N N N N 11.401 -11.027 14.105 -1.784 -2.700 -0.893 C2  A1ANP 22 
A1ANP C   C17 C 0 1 N N N N N N 12.873 -9.493  12.758 -0.514 -1.151 -2.385 C   A1ANP 23 
A1ANP N   N4  N 0 1 N N N N N N 9.124  -9.277  13.455 -1.778 0.171  -0.209 N   A1ANP 24 
A1ANP C9  C18 C 0 1 Y N N N N N 6.856  -9.238  14.282 -4.147 0.645  -0.014 C9  A1ANP 25 
A1ANP N2  N5  N 0 1 Y N N N N N 6.492  -8.253  16.485 -5.499 -0.895 1.146  N2  A1ANP 26 
A1ANP H1  H1  H 0 1 N N N N N N 3.967  -9.052  15.674 -7.255 1.191  0.287  H1  A1ANP 27 
A1ANP H10 H2  H 0 1 N N N N N N 8.176  -7.419  17.294 -4.545 -2.553 1.919  H10 A1ANP 28 
A1ANP H11 H3  H 0 1 N N N N N N 3.851  -10.210 13.367 -6.143 3.074  -1.025 H11 A1ANP 29 
A1ANP H12 H4  H 0 1 N N N N N N 6.273  -10.251 12.356 -3.603 2.510  -1.202 H12 A1ANP 30 
A1ANP H15 H5  H 0 1 N N N N N N 10.866 -5.888  7.336  6.712  0.053  0.090  H15 A1ANP 31 
A1ANP H16 H6  H 0 1 N N N N N N 9.139  -5.774  6.854  5.728  0.652  -1.273 H16 A1ANP 32 
A1ANP H19 H7  H 0 1 N N N N N N 11.768 -4.412  9.058  4.420  2.639  -1.058 H19 A1ANP 33 
A1ANP H20 H8  H 0 1 N N N N N N 10.664 -3.423  10.073 4.007  3.316  0.523  H20 A1ANP 34 
A1ANP H18 H9  H 0 1 N N N N N N 9.817  -3.638  7.770  5.219  1.465  1.627  H18 A1ANP 35 
A1ANP H17 H10 H 0 1 N N N N N N 8.718  -4.432  8.948  6.273  2.399  0.536  H17 A1ANP 36 
A1ANP H14 H11 H 0 1 N N N N N N 11.402 -4.366  12.176 1.715  3.297  -0.094 H14 A1ANP 37 
A1ANP H13 H12 H 0 1 N N N N N N 11.350 -6.224  13.779 -0.389 1.992  -0.064 H13 A1ANP 38 
A1ANP H   H13 H 0 1 N N N N N N 10.803 -8.395  14.317 -0.757 -1.160 1.051  H   A1ANP 39 
A1ANP H5  H14 H 0 1 N N N N N N 11.071 -10.426 12.072 0.347  -2.387 -0.845 H5  A1ANP 40 
A1ANP H8  H15 H 0 1 N N N N N N 10.363 -11.353 14.269 -2.676 -2.136 -1.166 H8  A1ANP 41 
A1ANP H7  H16 H 0 1 N N N N N N 12.013 -11.889 13.801 -1.669 -3.548 -1.568 H7  A1ANP 42 
A1ANP H6  H17 H 0 1 N N N N N N 11.803 -10.603 15.037 -1.882 -3.061 0.131  H6  A1ANP 43 
A1ANP H3  H18 H 0 1 N N N N N N 12.883 -8.730  11.966 0.362  -0.505 -2.461 H3  A1ANP 44 
A1ANP H2  H19 H 0 1 N N N N N N 13.280 -9.063  13.685 -0.457 -1.929 -3.146 H2  A1ANP 45 
A1ANP H4  H20 H 0 1 N N N N N N 13.490 -10.350 12.449 -1.416 -0.558 -2.538 H4  A1ANP 46 
A1ANP H9  H21 H 0 1 N N N N N N 8.690  -9.072  12.578 -1.652 0.992  -0.710 H9  A1ANP 47 
# 
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 
A1ANP C   C1  SING N N 1  
A1ANP C2  C1  SING N N 2  
A1ANP C1  C3  SING N N 3  
A1ANP N   C3  SING N N 4  
A1ANP C4  N   SING N N 5  
A1ANP C4  N1  DOUB Y N 6  
A1ANP N1  C5  SING Y N 7  
A1ANP C5  N2  DOUB Y N 8  
A1ANP N2  C6  SING Y N 9  
A1ANP C6  N3  SING Y N 10 
A1ANP N3  C7  SING Y N 11 
A1ANP C7  C8  DOUB Y N 12 
A1ANP C8  C9  SING Y N 13 
A1ANP C9  C4  SING Y N 14 
A1ANP C6  C9  DOUB Y N 15 
A1ANP C3  C10 SING N N 16 
A1ANP C10 C11 DOUB Y N 17 
A1ANP C11 C12 SING Y N 18 
A1ANP C12 C13 DOUB Y N 19 
A1ANP C13 C14 SING Y N 20 
A1ANP N4  C14 DOUB Y N 21 
A1ANP C10 N4  SING Y N 22 
A1ANP C14 S   SING N N 23 
A1ANP O   S   DOUB N N 24 
A1ANP S   O1  DOUB N N 25 
A1ANP C15 S   SING N N 26 
A1ANP C16 C15 SING N N 27 
A1ANP C17 C16 SING N N 28 
A1ANP C13 C17 SING N N 29 
A1ANP N3  H1  SING N N 30 
A1ANP C5  H10 SING N N 31 
A1ANP C7  H11 SING N N 32 
A1ANP C8  H12 SING N N 33 
A1ANP C15 H15 SING N N 34 
A1ANP C15 H16 SING N N 35 
A1ANP C17 H19 SING N N 36 
A1ANP C17 H20 SING N N 37 
A1ANP C16 H18 SING N N 38 
A1ANP C16 H17 SING N N 39 
A1ANP C12 H14 SING N N 40 
A1ANP C11 H13 SING N N 41 
A1ANP C3  H   SING N N 42 
A1ANP C1  H5  SING N N 43 
A1ANP C2  H8  SING N N 44 
A1ANP C2  H7  SING N N 45 
A1ANP C2  H6  SING N N 46 
A1ANP C   H3  SING N N 47 
A1ANP C   H2  SING N N 48 
A1ANP C   H4  SING N N 49 
A1ANP N   H9  SING N N 50 
# 
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 
A1ANP SMILES           ACDLabs              12.01 "CC(C)C(Nc1ncnc2[NH]ccc21)c1ccc2CCCS(=O)(=O)c2n1"                                                                                                                 
A1ANP InChI            InChI                1.06  "InChI=1S/C18H21N5O2S/c1-11(2)15(23-17-13-7-8-19-16(13)20-10-21-17)14-6-5-12-4-3-9-26(24,25)18(12)22-14/h5-8,10-11,15H,3-4,9H2,1-2H3,(H2,19,20,21,23)/t15-/m1/s1" 
A1ANP InChIKey         InChI                1.06  SFIVQLRPFXQAEA-OAHLLOKOSA-N                                                                                                                                       
A1ANP SMILES_CANONICAL CACTVS               3.385 "CC(C)[C@H](Nc1ncnc2[nH]ccc12)c3ccc4CCC[S](=O)(=O)c4n3"                                                                                                           
A1ANP SMILES           CACTVS               3.385 "CC(C)[CH](Nc1ncnc2[nH]ccc12)c3ccc4CCC[S](=O)(=O)c4n3"                                                                                                            
A1ANP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)[C@@H](c1ccc2c(n1)S(=O)(=O)CCC2)Nc3c4cc[nH]c4ncn3"                                                                                                          
A1ANP SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)C(c1ccc2c(n1)S(=O)(=O)CCC2)Nc3c4cc[nH]c4ncn3"                                                                                                               
# 
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 
A1ANP "SYSTEMATIC NAME" ACDLabs              12.01 "7-{(1R)-2-methyl-1-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl}-3,4-dihydro-1lambda~6~-thiopyrano[2,3-b]pyridine-1,1(2H)-dione"               
A1ANP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(1~{S})-1-[1,1-bis(oxidanylidene)-3,4-dihydro-2~{H}-thiopyrano[2,3-b]pyridin-7-yl]-2-methyl-propyl]-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 
A1ANP "Create component" 2024-04-16 RCSB 
A1ANP "Initial release"  2024-05-15 RCSB 
# 
