data_A1L0H
# 
_chem_comp.id                                    A1L0H 
_chem_comp.name                                  "[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(3~{S})-3-azanyl-3-(2-bromophenyl)propanoyl]sulfamate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H22 Br N7 O7 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-12 
_chem_comp.pdbx_modified_date                    2024-05-31 
_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                        572.390 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L0H 
_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        8YYR 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
A1L0H BR  BR1 BR 0 0 N N N N N N 42.600 -34.969 -20.973 -6.047 0.360  -0.460 BR  A1L0H 1  
A1L0H C5  C1  C  0 1 Y N N N N N 42.225 -33.576 -19.712 -5.202 1.880  0.282  C5  A1L0H 2  
A1L0H C4  C2  C  0 1 Y N N N N N 43.035 -32.460 -19.717 -5.960 2.866  0.889  C4  A1L0H 3  
A1L0H C3  C3  C  0 1 Y N N N N N 42.780 -31.448 -18.769 -5.342 3.977  1.432  C3  A1L0H 4  
A1L0H C2  C4  C  0 1 Y N N N N N 41.742 -31.644 -17.895 -3.967 4.103  1.368  C2  A1L0H 5  
A1L0H C6  C5  C  0 1 Y N N N N N 41.169 -33.782 -18.819 -3.826 2.005  0.223  C6  A1L0H 6  
A1L0H C1  C6  C  0 1 Y N N N N N 40.926 -32.761 -17.921 -3.209 3.119  0.761  C1  A1L0H 7  
A1L0H C7  C7  C  0 1 N N S N N N 40.320 -35.016 -18.817 -2.999 0.929  -0.433 C7  A1L0H 8  
A1L0H N1  N1  N  0 1 N N N N N N 39.629 -35.277 -17.496 -1.685 1.475  -0.798 N1  A1L0H 9  
A1L0H C8  C8  C  0 1 N N N N N N 39.237 -34.893 -19.892 -2.814 -0.237 0.542  C8  A1L0H 10 
A1L0H C9  C9  C  0 1 N N N N N N 38.487 -36.142 -20.226 -2.093 -1.363 -0.154 C9  A1L0H 11 
A1L0H O1  O1  O  0 1 N N N N N N 38.090 -36.302 -21.395 -1.761 -1.245 -1.314 O1  A1L0H 12 
A1L0H N2  N2  N  0 1 N N N N N N 38.269 -37.037 -19.253 -1.818 -2.501 0.514  N2  A1L0H 13 
A1L0H S   S1  S  0 1 N N N N N N 37.264 -38.229 -19.438 -1.027 -3.739 -0.250 S   A1L0H 14 
A1L0H O3  O2  O  0 1 N N N N N N 37.253 -39.021 -18.236 -0.860 -4.766 0.717  O3  A1L0H 15 
A1L0H O4  O3  O  0 1 N N N N N N 35.973 -37.851 -19.958 -1.695 -3.938 -1.489 O4  A1L0H 16 
A1L0H O2  O4  O  0 1 N N N N N N 37.748 -39.216 -20.584 0.370  -3.238 -0.591 O2  A1L0H 17 
A1L0H C10 C10 C  0 1 N N N N N N 39.079 -39.720 -20.331 1.251  -3.165 0.531  C10 A1L0H 18 
A1L0H C11 C11 C  0 1 N N R N N N 39.483 -40.641 -21.484 2.618  -2.653 0.074  C11 A1L0H 19 
A1L0H C12 C12 C  0 1 N N S N N N 40.876 -41.212 -21.283 3.624  -2.684 1.246  C12 A1L0H 20 
A1L0H O6  O5  O  0 1 N N N N N N 40.775 -42.321 -20.353 4.442  -3.854 1.172  O6  A1L0H 21 
A1L0H C13 C13 C  0 1 N N R N N N 41.228 -41.573 -22.705 4.478  -1.413 1.042  C13 A1L0H 22 
A1L0H O7  O6  O  0 1 N N N N N N 40.580 -42.769 -23.107 5.850  -1.758 0.840  O7  A1L0H 23 
A1L0H C14 C14 C  0 1 N N R N N N 40.600 -40.408 -23.498 3.887  -0.763 -0.229 C14 A1L0H 24 
A1L0H O5  O7  O  0 1 N N N N N N 39.558 -39.859 -22.689 2.533  -1.261 -0.302 O5  A1L0H 25 
A1L0H N3  N3  N  0 1 Y N N N N N 41.615 -39.351 -23.640 3.888  0.696  -0.103 N3  A1L0H 26 
A1L0H C16 C15 C  0 1 Y N N N N N 42.480 -39.189 -24.657 4.932  1.536  -0.399 C16 A1L0H 27 
A1L0H N5  N4  N  0 1 Y N N N N N 42.664 -39.962 -25.764 6.171  1.369  -0.851 N5  A1L0H 28 
A1L0H C18 C16 C  0 1 Y N N N N N 43.623 -39.565 -26.654 6.961  2.405  -1.041 C18 A1L0H 29 
A1L0H N6  N5  N  0 1 Y N N N N N 44.447 -38.548 -26.411 6.575  3.645  -0.798 N6  A1L0H 30 
A1L0H C19 C17 C  0 1 Y N N N N N 44.268 -37.763 -25.322 5.354  3.909  -0.344 C19 A1L0H 31 
A1L0H N7  N6  N  0 1 N N N N N N 45.075 -36.738 -25.170 4.958  5.211  -0.093 N7  A1L0H 32 
A1L0H C17 C18 C  0 1 Y N N N N N 43.253 -38.058 -24.408 4.473  2.835  -0.126 C17 A1L0H 33 
A1L0H N4  N7  N  0 1 Y N N N N N 42.837 -37.552 -23.194 3.197  2.724  0.315  N4  A1L0H 34 
A1L0H C15 C19 C  0 1 Y N N N N N 41.853 -38.314 -22.764 2.850  1.470  0.324  C15 A1L0H 35 
A1L0H H1  H1  H  0 1 N N N N N N 43.843 -32.364 -20.428 -7.034 2.767  0.938  H1  A1L0H 36 
A1L0H H2  H2  H  0 1 N N N N N N 43.380 -30.551 -18.733 -5.933 4.746  1.905  H2  A1L0H 37 
A1L0H H3  H3  H  0 1 N N N N N N 41.552 -30.888 -17.148 -3.484 4.971  1.792  H3  A1L0H 38 
A1L0H H4  H4  H  0 1 N N N N N N 40.095 -32.835 -17.236 -2.134 3.216  0.715  H4  A1L0H 39 
A1L0H H5  H5  H  0 1 N N N N N N 40.953 -35.882 -19.059 -3.508 0.575  -1.329 H5  A1L0H 40 
A1L0H H6  H6  H  0 1 N N N N N N 40.314 -35.362 -16.772 -1.193 1.809  0.017  H6  A1L0H 41 
A1L0H H7  H7  H  0 1 N N N N N N 39.014 -34.517 -17.285 -1.136 0.791  -1.297 H7  A1L0H 42 
A1L0H H9  H9  H  0 1 N N N N N N 39.719 -34.536 -20.814 -2.227 0.096  1.398  H9  A1L0H 43 
A1L0H H10 H10 H  0 1 N N N N N N 38.507 -34.146 -19.547 -3.789 -0.584 0.882  H10 A1L0H 44 
A1L0H H11 H11 H  0 1 N N N N N N 38.759 -36.943 -18.386 -2.084 -2.595 1.442  H11 A1L0H 45 
A1L0H H12 H12 H  0 1 N N N N N N 39.088 -40.284 -19.387 0.837  -2.484 1.275  H12 A1L0H 46 
A1L0H H13 H13 H  0 1 N N N N N N 39.786 -38.880 -20.263 1.363  -4.157 0.970  H13 A1L0H 47 
A1L0H H14 H14 H  0 1 N N N N N N 38.752 -41.457 -21.584 2.987  -3.250 -0.759 H14 A1L0H 48 
A1L0H H15 H15 H  0 1 N N N N N N 41.556 -40.434 -20.905 3.099  -2.646 2.201  H15 A1L0H 49 
A1L0H H16 H16 H  0 1 N N N N N N 40.551 -41.992 -19.490 5.092  -3.925 1.885  H16 A1L0H 50 
A1L0H H17 H17 H  0 1 N N N N N N 42.317 -41.607 -22.853 4.376  -0.743 1.896  H17 A1L0H 51 
A1L0H H18 H18 H  0 1 N N N N N N 40.949 -43.505 -22.632 6.253  -2.223 1.586  H18 A1L0H 52 
A1L0H H19 H19 H  0 1 N N N N N N 40.234 -40.756 -24.475 4.452  -1.070 -1.109 H19 A1L0H 53 
A1L0H H20 H20 H  0 1 N N N N N N 43.716 -40.097 -27.590 7.962  2.235  -1.408 H20 A1L0H 54 
A1L0H H21 H21 H  0 1 N N N N N N 45.724 -36.709 -25.930 5.575  5.944  -0.247 H21 A1L0H 55 
A1L0H H22 H22 H  0 1 N N N N N N 44.541 -35.893 -25.155 4.064  5.391  0.238  H22 A1L0H 56 
A1L0H H23 H23 H  0 1 N N N N N N 41.306 -38.149 -21.848 1.883  1.097  0.627  H23 A1L0H 57 
# 
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 
A1L0H C18 N6  DOUB Y N 1  
A1L0H C18 N5  SING Y N 2  
A1L0H N6  C19 SING Y N 3  
A1L0H N5  C16 DOUB Y N 4  
A1L0H C19 N7  SING N N 5  
A1L0H C19 C17 DOUB Y N 6  
A1L0H C16 C17 SING Y N 7  
A1L0H C16 N3  SING Y N 8  
A1L0H C17 N4  SING Y N 9  
A1L0H N3  C14 SING N N 10 
A1L0H N3  C15 SING Y N 11 
A1L0H C14 C13 SING N N 12 
A1L0H C14 O5  SING N N 13 
A1L0H N4  C15 DOUB Y N 14 
A1L0H O7  C13 SING N N 15 
A1L0H C13 C12 SING N N 16 
A1L0H O5  C11 SING N N 17 
A1L0H C11 C12 SING N N 18 
A1L0H C11 C10 SING N N 19 
A1L0H O1  C9  DOUB N N 20 
A1L0H C12 O6  SING N N 21 
A1L0H BR  C5  SING N N 22 
A1L0H O2  C10 SING N N 23 
A1L0H O2  S   SING N N 24 
A1L0H C9  C8  SING N N 25 
A1L0H C9  N2  SING N N 26 
A1L0H O4  S   DOUB N N 27 
A1L0H C8  C7  SING N N 28 
A1L0H C4  C5  DOUB Y N 29 
A1L0H C4  C3  SING Y N 30 
A1L0H C5  C6  SING Y N 31 
A1L0H S   N2  SING N N 32 
A1L0H S   O3  DOUB N N 33 
A1L0H C6  C7  SING N N 34 
A1L0H C6  C1  DOUB Y N 35 
A1L0H C7  N1  SING N N 36 
A1L0H C3  C2  DOUB Y N 37 
A1L0H C1  C2  SING Y N 38 
A1L0H C4  H1  SING N N 39 
A1L0H C3  H2  SING N N 40 
A1L0H C2  H3  SING N N 41 
A1L0H C1  H4  SING N N 42 
A1L0H C7  H5  SING N N 43 
A1L0H N1  H6  SING N N 44 
A1L0H N1  H7  SING N N 45 
A1L0H C8  H9  SING N N 46 
A1L0H C8  H10 SING N N 47 
A1L0H N2  H11 SING N N 48 
A1L0H C10 H12 SING N N 49 
A1L0H C10 H13 SING N N 50 
A1L0H C11 H14 SING N N 51 
A1L0H C12 H15 SING N N 52 
A1L0H O6  H16 SING N N 53 
A1L0H C13 H17 SING N N 54 
A1L0H O7  H18 SING N N 55 
A1L0H C14 H19 SING N N 56 
A1L0H C18 H20 SING N N 57 
A1L0H N7  H21 SING N N 58 
A1L0H N7  H22 SING N N 59 
A1L0H C15 H23 SING N N 60 
# 
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 
A1L0H InChI            InChI                1.06  "InChI=1S/C19H22BrN7O7S/c20-10-4-2-1-3-9(10)11(21)5-13(28)26-35(31,32)33-6-12-15(29)16(30)19(34-12)27-8-25-14-17(22)23-7-24-18(14)27/h1-4,7-8,11-12,15-16,19,29-30H,5-6,21H2,(H,26,28)(H2,22,23,24)/t11-,12+,15+,16+,19+/m0/s1" 
A1L0H InChIKey         InChI                1.06  GOEQSWCMWTVHGV-NSDPQSHHSA-N                                                                                                                                                                                                     
A1L0H SMILES_CANONICAL CACTVS               3.385 "N[C@@H](CC(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)c4ccccc4Br"                                                                                                                                         
A1L0H SMILES           CACTVS               3.385 "N[CH](CC(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)c4ccccc4Br"                                                                                                                                                
A1L0H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)[C@H](CC(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)N)Br"                                                                                                                                       
A1L0H SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)C(CC(=O)NS(=O)(=O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)N)Br"                                                                                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1L0H 
_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        "[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(3~{S})-3-azanyl-3-(2-bromophenyl)propanoyl]sulfamate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L0H "Create component" 2024-04-12 PDBJ 
A1L0H "Initial release"  2024-06-05 RCSB 
# 
