data_A1AZC
# 
_chem_comp.id                                    A1AZC 
_chem_comp.name                                  "4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-(2-fluorobenzene-1-sulfonyl)-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H22 F 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                     2024-07-15 
_chem_comp.pdbx_modified_date                    2025-06-20 
_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                        419.473 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AZC 
_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        9CM3 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1AZC C22 C1  C 0 1 Y N N N N N 73.368 87.918 97.202  4.354  1.139  -0.858 C22 A1AZC 1  
A1AZC C25 C2  C 0 1 Y N N N N N 73.947 85.695 98.747  4.528  -1.352 -2.049 C25 A1AZC 2  
A1AZC C26 C3  C 0 1 Y N N N N N 74.970 86.486 98.257  3.849  -1.203 -0.852 C26 A1AZC 3  
A1AZC C17 C4  C 0 1 Y N N N N N 76.705 89.694 98.154  1.201  -0.126 0.953  C17 A1AZC 4  
A1AZC C16 C5  C 0 1 Y N N N N N 77.982 89.630 98.688  0.615  -1.345 1.047  C16 A1AZC 5  
A1AZC C21 C6  C 0 1 Y N N N N N 74.682 87.597 97.485  3.762  0.045  -0.257 C21 A1AZC 6  
A1AZC C11 C7  C 0 1 Y N N N N N 74.402 92.262 99.481  -0.904 2.727  -0.033 C11 A1AZC 7  
A1AZC N15 N1  N 0 1 Y N N N N N 78.083 90.580 99.622  -0.713 -1.237 0.735  N15 A1AZC 8  
A1AZC C14 C8  C 0 1 Y N N N N N 76.898 91.263 99.709  -0.990 0.082  0.432  C14 A1AZC 9  
A1AZC C29 C9  C 0 1 N N N N N N 72.991 92.829 99.353  -0.867 4.211  -0.296 C29 A1AZC 10 
A1AZC C01 C10 C 0 1 N N N N N N 80.385 92.083 103.232 -4.621 -2.688 0.095  C01 A1AZC 11 
A1AZC C02 C11 C 0 1 N N R N N N 79.049 92.844 103.354 -4.551 -1.756 -1.117 C02 A1AZC 12 
A1AZC C03 C12 C 0 1 N N N N N N 77.971 92.106 102.543 -3.244 -0.966 -1.084 C03 A1AZC 13 
A1AZC C05 C13 C 0 1 N N N N N N 76.929 94.197 102.158 -4.413 1.046  -0.497 C05 A1AZC 14 
A1AZC C06 C14 C 0 1 N N S N N N 78.066 94.890 102.923 -5.753 0.312  -0.508 C06 A1AZC 15 
A1AZC C08 C15 C 0 1 N N N N N N 78.340 96.256 102.259 -6.253 0.130  0.928  C08 A1AZC 16 
A1AZC C09 C16 C 0 1 Y N N N N N 76.479 92.348 100.526 -2.140 0.776  0.052  C09 A1AZC 17 
A1AZC C13 C17 C 0 1 Y N N N N N 76.018 90.736 98.806  0.211  0.803  0.565  C13 A1AZC 18 
A1AZC C23 C18 C 0 1 Y N N N N N 72.343 87.127 97.691  5.033  0.989  -2.053 C23 A1AZC 19 
A1AZC C24 C19 C 0 1 Y N N N N N 72.632 86.016 98.464  5.120  -0.256 -2.648 C24 A1AZC 20 
A1AZC F27 F1  F 0 1 N N N N N N 76.267 86.173 98.533  3.270  -2.273 -0.265 F27 A1AZC 21 
A1AZC N04 N2  N 0 1 N N N N N N 77.362 92.952 101.506 -3.350 0.115  -0.093 N04 A1AZC 22 
A1AZC N10 N3  N 0 1 Y N N N N N 75.241 92.788 100.364 -2.050 2.086  -0.168 N10 A1AZC 23 
A1AZC N12 N4  N 0 1 Y N N N N N 74.770 91.255 98.710  0.206  2.119  0.322  N12 A1AZC 24 
A1AZC N28 N5  N 0 1 N N N N N N 79.025 88.700 98.304  1.261  -2.519 1.403  N28 A1AZC 25 
A1AZC O07 O1  O 0 1 N N N N N N 79.237 94.144 102.905 -5.687 -0.922 -1.190 O07 A1AZC 26 
A1AZC O19 O2  O 0 1 N N N N N N 75.590 89.416 95.692  2.959  1.618  1.592  O19 A1AZC 27 
A1AZC O20 O3  O 0 1 N N N N N N 77.086 87.811 96.249  3.373  -0.788 2.129  O20 A1AZC 28 
A1AZC S18 S1  S 0 1 N N N N N N 76.031 88.629 96.845  2.897  0.236  1.266  S18 A1AZC 29 
A1AZC H1  H1  H 0 1 N N N N N N 73.141 88.785 96.600  4.282  2.113  -0.396 H1  A1AZC 30 
A1AZC H2  H2  H 0 1 N N N N N N 74.175 84.828 99.350  4.597  -2.324 -2.514 H2  A1AZC 31 
A1AZC H3  H3  H 0 1 N N N N N N 78.897 90.764 100.172 -1.353 -1.965 0.727  H3  A1AZC 32 
A1AZC H4  H4  H 0 1 N N N N N N 72.442 92.275 98.578  -1.076 4.749  0.628  H4  A1AZC 33 
A1AZC H5  H5  H 0 1 N N N N N N 72.467 92.730 100.315 0.120  4.490  -0.665 H5  A1AZC 34 
A1AZC H6  H6  H 0 1 N N N N N N 73.047 93.892 99.074  -1.619 4.466  -1.043 H6  A1AZC 35 
A1AZC H7  H7  H 0 1 N N N N N N 81.160 92.607 103.811 -4.642 -2.095 1.010  H7  A1AZC 36 
A1AZC H8  H8  H 0 1 N N N N N N 80.263 91.062 103.623 -5.524 -3.296 0.035  H8  A1AZC 37 
A1AZC H9  H9  H 0 1 N N N N N N 80.685 92.037 102.175 -3.746 -3.339 0.105  H9  A1AZC 38 
A1AZC H10 H10 H 0 1 N N N N N N 78.747 92.844 104.412 -4.531 -2.394 -2.020 H10 A1AZC 39 
A1AZC H11 H11 H 0 1 N N N N N N 77.182 91.770 103.231 -2.422 -1.629 -0.810 H11 A1AZC 40 
A1AZC H12 H12 H 0 1 N N N N N N 78.432 91.232 102.059 -3.049 -0.538 -2.068 H12 A1AZC 41 
A1AZC H13 H13 H 0 1 N N N N N N 76.552 94.886 101.387 -4.198 1.431  -1.495 H13 A1AZC 42 
A1AZC H14 H14 H 0 1 N N N N N N 76.121 93.961 102.866 -4.456 1.876  0.209  H14 A1AZC 43 
A1AZC H15 H15 H 0 1 N N N N N N 77.735 95.066 103.957 -6.483 0.958  -1.030 H15 A1AZC 44 
A1AZC H16 H16 H 0 1 N N N N N N 79.153 96.768 102.794 -6.379 1.106  1.395  H16 A1AZC 45 
A1AZC H17 H17 H 0 1 N N N N N N 78.632 96.102 101.210 -7.208 -0.395 0.916  H17 A1AZC 46 
A1AZC H18 H18 H 0 1 N N N N N N 77.430 96.872 102.299 -5.526 -0.453 1.494  H18 A1AZC 47 
A1AZC H19 H19 H 0 1 N N N N N N 71.316 87.377 97.469  5.495  1.845  -2.522 H19 A1AZC 48 
A1AZC H20 H20 H 0 1 N N N N N N 71.831 85.400 98.846  5.650  -0.372 -3.582 H20 A1AZC 49 
A1AZC H21 H21 H 0 1 N N N N N N 79.845 88.875 98.849  2.209  -2.508 1.609  H21 A1AZC 50 
A1AZC H22 H22 H 0 1 N N N N N N 78.712 87.764 98.464  0.765  -3.352 1.446  H22 A1AZC 51 
# 
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 
A1AZC O19 S18 DOUB N N 1  
A1AZC O20 S18 DOUB N N 2  
A1AZC S18 C21 SING N N 3  
A1AZC S18 C17 SING N N 4  
A1AZC C22 C21 DOUB Y N 5  
A1AZC C22 C23 SING Y N 6  
A1AZC C21 C26 SING Y N 7  
A1AZC C23 C24 DOUB Y N 8  
A1AZC C17 C16 DOUB Y N 9  
A1AZC C17 C13 SING Y N 10 
A1AZC C26 F27 SING N N 11 
A1AZC C26 C25 DOUB Y N 12 
A1AZC N28 C16 SING N N 13 
A1AZC C24 C25 SING Y N 14 
A1AZC C16 N15 SING Y N 15 
A1AZC N12 C13 DOUB Y N 16 
A1AZC N12 C11 SING Y N 17 
A1AZC C13 C14 SING Y N 18 
A1AZC C29 C11 SING N N 19 
A1AZC C11 N10 DOUB Y N 20 
A1AZC N15 C14 SING Y N 21 
A1AZC C14 C09 DOUB Y N 22 
A1AZC N10 C09 SING Y N 23 
A1AZC C09 N04 SING N N 24 
A1AZC N04 C05 SING N N 25 
A1AZC N04 C03 SING N N 26 
A1AZC C05 C06 SING N N 27 
A1AZC C08 C06 SING N N 28 
A1AZC C03 C02 SING N N 29 
A1AZC O07 C06 SING N N 30 
A1AZC O07 C02 SING N N 31 
A1AZC C01 C02 SING N N 32 
A1AZC C22 H1  SING N N 33 
A1AZC C25 H2  SING N N 34 
A1AZC N15 H3  SING N N 35 
A1AZC C29 H4  SING N N 36 
A1AZC C29 H5  SING N N 37 
A1AZC C29 H6  SING N N 38 
A1AZC C01 H7  SING N N 39 
A1AZC C01 H8  SING N N 40 
A1AZC C01 H9  SING N N 41 
A1AZC C02 H10 SING N N 42 
A1AZC C03 H11 SING N N 43 
A1AZC C03 H12 SING N N 44 
A1AZC C05 H13 SING N N 45 
A1AZC C05 H14 SING N N 46 
A1AZC C06 H15 SING N N 47 
A1AZC C08 H16 SING N N 48 
A1AZC C08 H17 SING N N 49 
A1AZC C08 H18 SING N N 50 
A1AZC C23 H19 SING N N 51 
A1AZC C24 H20 SING N N 52 
A1AZC N28 H21 SING N N 53 
A1AZC N28 H22 SING N N 54 
# 
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 
A1AZC SMILES           ACDLabs              12.01 "CC1CN(CC(C)O1)c1nc(C)nc2c1[NH]c(N)c2S(=O)(=O)c1ccccc1F"                                                                                                  
A1AZC InChI            InChI                1.06  "InChI=1S/C19H22FN5O3S/c1-10-8-25(9-11(2)28-10)19-16-15(22-12(3)23-19)17(18(21)24-16)29(26,27)14-7-5-4-6-13(14)20/h4-7,10-11,24H,8-9,21H2,1-3H3/t10-,11+" 
A1AZC InChIKey         InChI                1.06  FFKYPPBXLPNOOV-PHIMTYICSA-N                                                                                                                               
A1AZC SMILES_CANONICAL CACTVS               3.385 "C[C@@H]1CN(C[C@H](C)O1)c2nc(C)nc3c2[nH]c(N)c3[S](=O)(=O)c4ccccc4F"                                                                                       
A1AZC SMILES           CACTVS               3.385 "C[CH]1CN(C[CH](C)O1)c2nc(C)nc3c2[nH]c(N)c3[S](=O)(=O)c4ccccc4F"                                                                                          
A1AZC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1nc2c(c(n1)N3C[C@H](O[C@H](C3)C)C)[nH]c(c2S(=O)(=O)c4ccccc4F)N"                                                                                        
A1AZC SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1nc2c(c(n1)N3CC(OC(C3)C)C)[nH]c(c2S(=O)(=O)c4ccccc4F)N"                                                                                                
# 
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 
A1AZC "SYSTEMATIC NAME" ACDLabs              12.01 "4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-(2-fluorobenzene-1-sulfonyl)-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine"      
A1AZC "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[(2~{S},6~{R})-2,6-dimethylmorpholin-4-yl]-7-(2-fluorophenyl)sulfonyl-2-methyl-5~{H}-pyrrolo[3,2-d]pyrimidin-6-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 
A1AZC "Create component" 2024-07-15 RCSB 
A1AZC "Initial release"  2025-06-25 RCSB 
# 
