data_A1IOV
# 
_chem_comp.id                                    A1IOV 
_chem_comp.name                                  "7-[(3~{R},4~{R},6~{S})-1-[(2~{S})-2-azanyl-4-methyl-pentanoyl]-4-methyl-4,6-bis(oxidanyl)azepan-3-yl]-1,3-dimethyl-purine-2,6-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H32 N6 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-17 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        436.505 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IOV 
_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        9GTF 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IOV C10  C1  C 0 1 Y N N N N N 84.959 -31.285 17.181 -3.818 1.135  0.048  C10  A1IOV 1  
A1IOV C13  C2  C 0 1 N N R N N N 86.990 -32.322 20.145 -0.400 -0.091 -0.255 C13  A1IOV 2  
A1IOV C17  C3  C 0 1 N N S N N N 87.576 -33.782 22.843 2.344  -1.259 -1.490 C17  A1IOV 3  
A1IOV C21  C4  C 0 1 N N N N N N 90.364 -34.381 20.303 2.922  1.175  0.522  C21  A1IOV 4  
A1IOV C26  C5  C 0 1 N N N N N N 92.285 -32.857 17.790 6.429  -0.251 1.084  C26  A1IOV 5  
A1IOV C28  C6  C 0 1 N N N N N N 92.236 -31.469 17.106 6.382  -1.330 0.001  C28  A1IOV 6  
A1IOV C02  C7  C 0 1 N N N N N N 84.609 -28.829 16.630 -5.540 -0.355 0.694  C02  A1IOV 7  
A1IOV C04  C8  C 0 1 N N N N N N 85.944 -29.477 18.620 -3.356 -1.188 0.521  C04  A1IOV 8  
A1IOV C06  C9  C 0 1 Y N N N N N 85.716 -30.959 18.292 -2.904 0.093  0.137  C06  A1IOV 9  
A1IOV C08  C10 C 0 1 Y N N N N N 85.613 -33.142 18.140 -1.876 1.929  -0.481 C08  A1IOV 10 
A1IOV C12  C11 C 0 1 N N N N N N 83.590 -30.614 15.114 -6.134 1.964  0.249  C12  A1IOV 11 
A1IOV C14  C12 C 0 1 N N R N N N 86.068 -32.281 21.388 0.159  -0.020 -1.655 C14  A1IOV 12 
A1IOV C16  C13 C 0 1 N N N N N N 86.786 -32.475 22.723 0.948  -1.291 -1.951 C16  A1IOV 13 
A1IOV C19  C14 C 0 1 N N N N N N 88.997 -33.671 22.275 2.399  -1.123 0.051  C19  A1IOV 14 
A1IOV C23  C15 C 0 1 N N S N N N 90.676 -34.666 18.813 4.363  0.858  0.219  C23  A1IOV 15 
A1IOV C25  C16 C 0 1 N N N N N N 90.833 -33.275 18.171 5.004  0.184  1.434  C25  A1IOV 16 
A1IOV C27  C17 C 0 1 N N N N N N 93.240 -32.852 18.982 7.112  -0.811 2.333  C27  A1IOV 17 
A1IOV C29  C18 C 0 1 N N N N N N 87.898 -33.566 19.879 0.584  0.552  0.740  C29  A1IOV 18 
A1IOV C30  C19 C 0 1 N N N N N N 84.939 -33.328 21.270 1.082  1.194  -1.775 C30  A1IOV 19 
A1IOV C31  C20 C 0 1 N N N N N N 85.602 -27.044 18.091 -5.143 -2.700 1.179  C31  A1IOV 20 
A1IOV N03  N1  N 0 1 N N N N N N 85.386 -28.454 17.782 -4.667 -1.372 0.784  N03  A1IOV 21 
A1IOV N07  N2  N 0 1 Y N N N N N 86.130 -32.122 18.899 -1.676 0.625  -0.204 N07  A1IOV 22 
A1IOV N09  N3  N 0 1 Y N N N N N 84.903 -32.615 17.082 -3.142 2.223  -0.330 N09  A1IOV 23 
A1IOV N11  N4  N 0 1 N N N N N N 84.375 -30.235 16.304 -5.150 0.882  0.335  N11  A1IOV 24 
A1IOV N20  N5  N 0 1 N N N N N N 89.029 -33.837 20.820 1.987  0.208  0.436  N20  A1IOV 25 
A1IOV N24  N6  N 0 1 N N N N N N 89.637 -35.441 18.206 5.084  2.100  -0.089 N24  A1IOV 26 
A1IOV O01  O1  O 0 1 N N N N N N 84.140 -28.000 15.928 -6.714 -0.558 0.938  O01  A1IOV 27 
A1IOV O05  O2  O 0 1 N N N N N N 86.581 -29.180 19.563 -2.574 -2.118 0.606  O05  A1IOV 28 
A1IOV O15  O3  O 0 1 N N N N N N 85.507 -30.996 21.442 -0.915 0.104  -2.591 O15  A1IOV 29 
A1IOV O18  O4  O 0 1 N N N N N N 87.599 -34.109 24.220 3.000  -2.466 -1.883 O18  A1IOV 30 
A1IOV O22  O5  O 0 1 N N N N N N 91.252 -34.587 21.068 2.603  2.300  0.843  O22  A1IOV 31 
A1IOV H131 H1  H 0 0 N N N N N N 87.660 -31.453 20.217 -0.559 -1.135 0.017  H131 A1IOV 32 
A1IOV H171 H2  H 0 0 N N N N N N 87.040 -34.562 22.282 2.854  -0.408 -1.943 H171 A1IOV 33 
A1IOV H261 H3  H 0 0 N N N N N N 92.661 -33.583 17.054 6.990  0.608  0.717  H261 A1IOV 34 
A1IOV H281 H4  H 0 0 N N N N N N 93.255 -31.159 16.830 5.895  -0.931 -0.889 H281 A1IOV 35 
A1IOV H283 H5  H 0 0 N N N N N N 91.614 -31.528 16.201 7.397  -1.639 -0.249 H283 A1IOV 36 
A1IOV H282 H6  H 0 0 N N N N N N 91.804 -30.733 17.800 5.820  -2.189 0.368  H282 A1IOV 37 
A1IOV H081 H7  H 0 0 N N N N N N 85.742 -34.195 18.341 -1.107 2.625  -0.780 H081 A1IOV 38 
A1IOV H121 H8  H 0 0 N N N N N N 83.530 -31.710 15.047 -7.120 1.579  0.509  H121 A1IOV 39 
A1IOV H122 H9  H 0 0 N N N N N N 82.576 -30.196 15.196 -5.861 2.760  0.942  H122 A1IOV 40 
A1IOV H123 H10 H 0 0 N N N N N N 84.078 -30.218 14.211 -6.154 2.358  -0.767 H123 A1IOV 41 
A1IOV H161 H11 H 0 0 N N N N N N 87.486 -31.638 22.860 0.942  -1.460 -3.028 H161 A1IOV 42 
A1IOV H162 H12 H 0 0 N N N N N N 86.032 -32.456 23.523 0.444  -2.131 -1.471 H162 A1IOV 43 
A1IOV H191 H13 H 0 0 N N N N N N 89.623 -34.450 22.734 1.731  -1.855 0.504  H191 A1IOV 44 
A1IOV H192 H14 H 0 0 N N N N N N 89.402 -32.680 22.527 3.418  -1.301 0.395  H192 A1IOV 45 
A1IOV H231 H15 H 0 0 N N N N N N 91.637 -35.198 18.749 4.415  0.186  -0.639 H231 A1IOV 46 
A1IOV H251 H16 H 0 0 N N N N N N 90.444 -32.531 18.882 4.417  -0.690 1.716  H251 A1IOV 47 
A1IOV H252 H17 H 0 0 N N N N N N 90.226 -33.258 17.254 5.032  0.887  2.266  H252 A1IOV 48 
A1IOV H272 H18 H 0 0 N N N N N N 93.253 -33.849 19.446 6.550  -1.670 2.700  H272 A1IOV 49 
A1IOV H273 H19 H 0 0 N N N N N N 94.253 -32.594 18.639 8.127  -1.121 2.084  H273 A1IOV 50 
A1IOV H271 H20 H 0 0 N N N N N N 92.902 -32.109 19.719 7.146  -0.042 3.105  H271 A1IOV 51 
A1IOV H291 H21 H 0 0 N N N N N N 87.246 -34.452 19.890 0.468  1.635  0.701  H291 A1IOV 52 
A1IOV H292 H22 H 0 0 N N N N N N 88.332 -33.443 18.876 0.345  0.207  1.746  H292 A1IOV 53 
A1IOV H302 H23 H 0 0 N N N N N N 84.299 -33.280 22.163 2.045  0.965  -1.319 H302 A1IOV 54 
A1IOV H303 H24 H 0 0 N N N N N N 84.336 -33.117 20.375 1.228  1.438  -2.828 H303 A1IOV 55 
A1IOV H301 H25 H 0 0 N N N N N N 85.378 -34.333 21.188 0.632  2.045  -1.264 H301 A1IOV 56 
A1IOV H312 H26 H 0 0 N N N N N N 86.214 -26.957 19.001 -6.219 -2.663 1.355  H312 A1IOV 57 
A1IOV H311 H27 H 0 0 N N N N N N 86.122 -26.560 17.251 -4.930 -3.414 0.384  H311 A1IOV 58 
A1IOV H313 H28 H 0 0 N N N N N N 84.632 -26.552 18.254 -4.637 -3.011 2.093  H313 A1IOV 59 
A1IOV H1   H29 H 0 1 N N N N N N 89.577 -36.331 18.658 4.721  2.531  -0.926 H1   A1IOV 60 
A1IOV H241 H30 H 0 0 N N N N N N 88.765 -34.960 18.299 5.051  2.740  0.691  H241 A1IOV 61 
A1IOV H151 H32 H 0 0 N N N N N N 85.915 -30.444 20.785 -0.629 0.155  -3.513 H151 A1IOV 62 
A1IOV H181 H33 H 0 0 N N N N N N 86.709 -34.171 24.546 3.929  -2.513 -1.617 H181 A1IOV 63 
# 
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 
A1IOV C12 N11  SING N N 1  
A1IOV O01 C02  DOUB N N 2  
A1IOV N11 C02  SING N N 3  
A1IOV N11 C10  SING N N 4  
A1IOV C02 N03  SING N N 5  
A1IOV N09 C10  SING Y N 6  
A1IOV N09 C08  DOUB Y N 7  
A1IOV C28 C26  SING N N 8  
A1IOV C10 C06  DOUB Y N 9  
A1IOV N03 C31  SING N N 10 
A1IOV N03 C04  SING N N 11 
A1IOV C26 C25  SING N N 12 
A1IOV C26 C27  SING N N 13 
A1IOV C08 N07  SING Y N 14 
A1IOV C25 C23  SING N N 15 
A1IOV N24 C23  SING N N 16 
A1IOV C06 C04  SING N N 17 
A1IOV C06 N07  SING Y N 18 
A1IOV C04 O05  DOUB N N 19 
A1IOV C23 C21  SING N N 20 
A1IOV N07 C13  SING N N 21 
A1IOV C29 C13  SING N N 22 
A1IOV C29 N20  SING N N 23 
A1IOV C13 C14  SING N N 24 
A1IOV C21 N20  SING N N 25 
A1IOV C21 O22  DOUB N N 26 
A1IOV N20 C19  SING N N 27 
A1IOV C30 C14  SING N N 28 
A1IOV C14 O15  SING N N 29 
A1IOV C14 C16  SING N N 30 
A1IOV C19 C17  SING N N 31 
A1IOV C16 C17  SING N N 32 
A1IOV C17 O18  SING N N 33 
A1IOV C13 H131 SING N N 34 
A1IOV C17 H171 SING N N 35 
A1IOV C26 H261 SING N N 36 
A1IOV C28 H281 SING N N 37 
A1IOV C28 H283 SING N N 38 
A1IOV C28 H282 SING N N 39 
A1IOV C08 H081 SING N N 40 
A1IOV C12 H121 SING N N 41 
A1IOV C12 H122 SING N N 42 
A1IOV C12 H123 SING N N 43 
A1IOV C16 H161 SING N N 44 
A1IOV C16 H162 SING N N 45 
A1IOV C19 H191 SING N N 46 
A1IOV C19 H192 SING N N 47 
A1IOV C23 H231 SING N N 48 
A1IOV C25 H251 SING N N 49 
A1IOV C25 H252 SING N N 50 
A1IOV C27 H272 SING N N 51 
A1IOV C27 H273 SING N N 52 
A1IOV C27 H271 SING N N 53 
A1IOV C29 H291 SING N N 54 
A1IOV C29 H292 SING N N 55 
A1IOV C30 H302 SING N N 56 
A1IOV C30 H303 SING N N 57 
A1IOV C30 H301 SING N N 58 
A1IOV C31 H312 SING N N 59 
A1IOV C31 H311 SING N N 60 
A1IOV C31 H313 SING N N 61 
A1IOV N24 H1   SING N N 62 
A1IOV N24 H241 SING N N 63 
A1IOV O15 H151 SING N N 64 
A1IOV O18 H181 SING N N 65 
# 
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 
A1IOV InChI            InChI                1.06  "InChI=1S/C20H32N6O5/c1-11(2)6-13(21)17(28)25-8-12(27)7-20(3,31)14(9-25)26-10-22-16-15(26)18(29)24(5)19(30)23(16)4/h10-14,27,31H,6-9,21H2,1-5H3/t12-,13-,14+,20+/m0/s1" 
A1IOV InChIKey         InChI                1.06  FFMPXKQMGDIWEU-LKWXMQFFSA-N                                                                                                                                             
A1IOV SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@H](N)C(=O)N1C[C@@H](O)C[C@@](C)(O)[C@@H](C1)n2cnc3N(C)C(=O)N(C)C(=O)c23"                                                                                      
A1IOV SMILES           CACTVS               3.385 "CC(C)C[CH](N)C(=O)N1C[CH](O)C[C](C)(O)[CH](C1)n2cnc3N(C)C(=O)N(C)C(=O)c23"                                                                                             
A1IOV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)C[C@@H](C(=O)N1C[C@H](C[C@@]([C@@H](C1)n2cnc3c2C(=O)N(C(=O)N3C)C)(C)O)O)N"                                                                                        
A1IOV SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)N1CC(CC(C(C1)n2cnc3c2C(=O)N(C(=O)N3C)C)(C)O)O)N"                                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1IOV 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "7-[(3~{R},4~{R},6~{S})-1-[(2~{S})-2-azanyl-4-methyl-pentanoyl]-4-methyl-4,6-bis(oxidanyl)azepan-3-yl]-1,3-dimethyl-purine-2,6-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IOV "Create component" 2024-09-17 PDBE 
A1IOV "Initial release"  2024-10-02 RCSB 
# 
