data_A1CC6
# 
_chem_comp.id                                    A1CC6 
_chem_comp.name                                  "2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(6-phenylpyridazin-3-yl)acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H17 N7 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-16 
_chem_comp.pdbx_modified_date                    2025-12-05 
_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                        391.383 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CC6 
_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        9OO7 
_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 
A1CC6 N3   N1  N 0 1 N N N N N N 116.320 119.337 109.868 -4.376 -1.124 1.310  N3   A1CC6 1  
A1CC6 C4   C1  C 0 1 N N N N N N 115.688 118.736 108.694 -4.464 -1.816 2.599  C4   A1CC6 2  
A1CC6 C5   C2  C 0 1 N N N N N N 115.486 119.678 110.942 -3.491 -0.117 1.156  C5   A1CC6 3  
A1CC6 C6   C3  C 0 1 Y N N N N N 116.217 120.224 112.044 -3.411 0.545  -0.088 C6   A1CC6 4  
A1CC6 C8   C4  C 0 1 N N N N N N 114.463 120.651 113.831 -1.619 2.334  0.137  C8   A1CC6 5  
A1CC6 N12  N2  N 0 1 Y N N N N N 110.238 122.451 113.434 2.104  0.330  -0.168 N12  A1CC6 6  
A1CC6 C15  C5  C 0 1 Y N N N N N 108.196 125.244 112.254 5.628  -0.550 -0.105 C15  A1CC6 7  
A1CC6 C17  C6  C 0 1 Y N N N N N 105.819 125.626 112.417 6.792  -2.437 -1.025 C17  A1CC6 8  
A1CC6 C20  C7  C 0 1 Y N N N N N 108.261 126.255 111.297 6.833  -0.047 0.380  C20  A1CC6 9  
A1CC6 C21  C8  C 0 1 Y N N N N N 110.689 124.959 112.417 4.379  1.400  0.832  C21  A1CC6 10 
A1CC6 C22  C9  C 0 1 Y N N N N N 111.757 124.142 112.720 3.176  2.057  1.019  C22  A1CC6 11 
A1CC6 C24  C10 C 0 1 Y N N N N N 116.929 121.151 113.886 -3.029 1.773  -1.865 C24  A1CC6 12 
A1CC6 C26  C11 C 0 1 Y N N N N N 117.562 120.400 112.023 -4.246 0.144  -1.124 C26  A1CC6 13 
A1CC6 C28  C12 C 0 1 N N N N N N 119.777 120.153 110.947 -6.024 -1.339 -1.977 C28  A1CC6 14 
A1CC6 C11  C13 C 0 1 Y N N N N N 111.478 122.878 113.231 2.023  1.477  0.490  C11  A1CC6 15 
A1CC6 C14  C14 C 0 1 Y N N N N N 109.409 124.480 112.638 4.365  0.194  0.124  C14  A1CC6 16 
A1CC6 C16  C15 C 0 1 Y N N N N N 106.955 124.940 112.809 5.613  -1.752 -0.810 C16  A1CC6 17 
A1CC6 C18  C16 C 0 1 Y N N N N N 105.901 126.623 111.471 7.986  -1.932 -0.541 C18  A1CC6 18 
A1CC6 C19  C17 C 0 1 Y N N N N N 107.119 126.937 110.912 8.006  -0.740 0.160  C19  A1CC6 19 
A1CC6 C2   C18 C 0 1 N N N N N N 117.699 119.506 109.817 -5.174 -1.505 0.298  C2   A1CC6 20 
A1CC6 C9   C19 C 0 1 N N N N N N 113.757 121.990 113.722 -0.308 1.596  0.056  C9   A1CC6 21 
A1CC6 N10  N3  N 0 1 N N N N N N 112.431 121.882 113.485 0.789  2.103  0.653  N10  A1CC6 22 
A1CC6 N13  N4  N 0 1 Y N N N N N 109.201 123.257 113.136 3.218  -0.282 -0.343 N13  A1CC6 23 
A1CC6 N25  N5  N 0 1 Y N N N N N 118.016 120.979 113.168 -3.973 0.920  -2.176 N25  A1CC6 24 
A1CC6 N27  N6  N 0 1 N N N N N N 118.318 120.033 110.940 -5.133 -0.896 -0.902 N27  A1CC6 25 
A1CC6 N7   N7  N 0 1 Y N N N N N 115.807 120.715 113.267 -2.648 1.583  -0.587 N7   A1CC6 26 
A1CC6 O1   O1  O 0 1 N N N N N N 118.335 119.214 108.822 -5.956 -2.420 0.472  O1   A1CC6 27 
A1CC6 O23  O2  O 0 1 N N N N N N 114.364 123.048 113.864 -0.240 0.545  -0.547 O23  A1CC6 28 
A1CC6 O29  O3  O 0 1 N N N N N N 114.277 119.509 110.861 -2.770 0.217  2.079  O29  A1CC6 29 
A1CC6 H4C  H1  H 0 1 N N N N N N 114.603 118.658 108.860 -5.197 -1.314 3.231  H4C  A1CC6 30 
A1CC6 H4B  H2  H 0 1 N N N N N N 115.879 119.365 107.812 -4.770 -2.849 2.436  H4B  A1CC6 31 
A1CC6 H4A  H3  H 0 1 N N N N N N 116.106 117.732 108.526 -3.490 -1.798 3.088  H4A  A1CC6 32 
A1CC6 H8B  H4  H 0 1 N N N N N N 113.881 119.893 113.286 -1.913 2.439  1.181  H8B  A1CC6 33 
A1CC6 H8A  H5  H 0 1 N N N N N N 114.532 120.367 114.892 -1.508 3.322  -0.311 H8A  A1CC6 34 
A1CC6 H17  H6  H 0 1 N N N N N N 104.864 125.378 112.855 6.782  -3.368 -1.571 H17  A1CC6 35 
A1CC6 H20  H7  H 0 1 N N N N N N 109.211 126.509 110.851 6.850  0.885  0.927  H20  A1CC6 36 
A1CC6 H21  H8  H 0 1 N N N N N N 110.847 125.950 112.017 5.301  1.806  1.221  H21  A1CC6 37 
A1CC6 H22  H9  H 0 1 N N N N N N 112.774 124.471 112.566 3.131  2.992  1.558  H22  A1CC6 38 
A1CC6 H24  H10 H 0 1 N N N N N N 116.931 121.595 114.870 -2.619 2.516  -2.532 H24  A1CC6 39 
A1CC6 H28C H11 H 0 0 N N N N N N 120.179 119.805 109.984 -5.534 -2.122 -2.556 H28C A1CC6 40 
A1CC6 H28B H12 H 0 0 N N N N N N 120.057 121.205 111.102 -6.947 -1.729 -1.548 H28B A1CC6 41 
A1CC6 H28A H13 H 0 0 N N N N N N 120.191 119.539 111.760 -6.254 -0.496 -2.629 H28A A1CC6 42 
A1CC6 H16  H14 H 0 1 N N N N N N 106.879 124.161 113.553 4.682  -2.146 -1.188 H16  A1CC6 43 
A1CC6 H18  H15 H 0 1 N N N N N N 105.012 127.157 111.168 8.906  -2.471 -0.712 H18  A1CC6 44 
A1CC6 H19  H16 H 0 1 N N N N N N 107.184 127.719 110.170 8.941  -0.351 0.535  H19  A1CC6 45 
A1CC6 H10  H17 H 0 1 N N N N N N 112.075 120.948 113.492 0.719  2.903  1.196  H10  A1CC6 46 
# 
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 
A1CC6 O1  C2   DOUB N N 1  
A1CC6 C2  N3   SING N N 2  
A1CC6 N3  C4   SING N N 3  
A1CC6 N3  C5   SING N N 4  
A1CC6 C5  C6   SING N N 5  
A1CC6 C6  N7   SING Y N 6  
A1CC6 N7  C8   SING N N 7  
A1CC6 C8  C9   SING N N 8  
A1CC6 C9  N10  SING N N 9  
A1CC6 N10 C11  SING N N 10 
A1CC6 C11 N12  DOUB Y N 11 
A1CC6 N12 N13  SING Y N 12 
A1CC6 N13 C14  DOUB Y N 13 
A1CC6 C14 C15  SING N N 14 
A1CC6 C15 C16  DOUB Y N 15 
A1CC6 C16 C17  SING Y N 16 
A1CC6 C17 C18  DOUB Y N 17 
A1CC6 C18 C19  SING Y N 18 
A1CC6 C19 C20  DOUB Y N 19 
A1CC6 C14 C21  SING Y N 20 
A1CC6 C21 C22  DOUB Y N 21 
A1CC6 C9  O23  DOUB N N 22 
A1CC6 N7  C24  SING Y N 23 
A1CC6 C24 N25  DOUB Y N 24 
A1CC6 C6  C26  DOUB Y N 25 
A1CC6 C26 N27  SING N N 26 
A1CC6 N27 C28  SING N N 27 
A1CC6 C5  O29  DOUB N N 28 
A1CC6 N27 C2   SING N N 29 
A1CC6 C22 C11  SING Y N 30 
A1CC6 C20 C15  SING Y N 31 
A1CC6 C26 N25  SING Y N 32 
A1CC6 C4  H4C  SING N N 33 
A1CC6 C4  H4B  SING N N 34 
A1CC6 C4  H4A  SING N N 35 
A1CC6 C8  H8B  SING N N 36 
A1CC6 C8  H8A  SING N N 37 
A1CC6 C17 H17  SING N N 38 
A1CC6 C20 H20  SING N N 39 
A1CC6 C21 H21  SING N N 40 
A1CC6 C22 H22  SING N N 41 
A1CC6 C24 H24  SING N N 42 
A1CC6 C28 H28C SING N N 43 
A1CC6 C28 H28B SING N N 44 
A1CC6 C28 H28A SING N N 45 
A1CC6 C16 H16  SING N N 46 
A1CC6 C18 H18  SING N N 47 
A1CC6 C19 H19  SING N N 48 
A1CC6 N10 H10  SING N N 49 
# 
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 
A1CC6 SMILES           ACDLabs              14.52   "O=C1c2n(cnc2N(C)C(=O)N1C)CC(=O)Nc1ccc(nn1)c1ccccc1"                                                                                              
A1CC6 InChI            InChI                1.06    "InChI=1S/C19H17N7O3/c1-24-17-16(18(28)25(2)19(24)29)26(11-20-17)10-15(27)21-14-9-8-13(22-23-14)12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,21,23,27)" 
A1CC6 InChIKey         InChI                1.06    QTRXIFVSTWXRJJ-UHFFFAOYSA-N                                                                                                                       
A1CC6 SMILES_CANONICAL CACTVS               3.385   "CN1C(=O)N(C)c2ncn(CC(=O)Nc3ccc(nn3)c4ccccc4)c2C1=O"                                                                                              
A1CC6 SMILES           CACTVS               3.385   "CN1C(=O)N(C)c2ncn(CC(=O)Nc3ccc(nn3)c4ccccc4)c2C1=O"                                                                                              
A1CC6 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CN1c2c(n(cn2)CC(=O)Nc3ccc(nn3)c4ccccc4)C(=O)N(C1=O)C"                                                                                            
A1CC6 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CN1c2c(n(cn2)CC(=O)Nc3ccc(nn3)c4ccccc4)C(=O)N(C1=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 
A1CC6 "SYSTEMATIC NAME" ACDLabs              14.52   "2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(6-phenylpyridazin-3-yl)acetamide" 
A1CC6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-[1,3-dimethyl-2,6-bis(oxidanylidene)purin-7-yl]-~{N}-(6-phenylpyridazin-3-yl)ethanamide"       
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CC6 "Create component" 2025-05-16 RCSB 
A1CC6 "Initial release"  2025-12-10 RCSB 
# 
