data_A1L0G
# 
_chem_comp.id                                    A1L0G 
_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-(3-cyanophenyl)propanoyl]sulfamate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H22 N8 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                        518.503 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L0G 
_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        8YYQ 
_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 
A1L0G O4  O1  O 0 1 N N N N N N 37.092 -38.965 -18.281 -0.854 5.002  -0.588 O4  A1L0G 1  
A1L0G S   S1  S 0 1 N N N N N N 37.093 -38.215 -19.504 -1.104 3.993  0.381  S   A1L0G 2  
A1L0G O3  O2  O 0 1 N N N N N N 35.762 -37.820 -19.874 -1.703 4.257  1.642  O3  A1L0G 3  
A1L0G N2  N1  N 0 1 N N N N N N 38.037 -36.951 -19.342 -2.055 2.858  -0.360 N2  A1L0G 4  
A1L0G C9  C1  C 0 1 N N N N N N 38.278 -36.107 -20.314 -2.434 1.753  0.312  C9  A1L0G 5  
A1L0G O1  O3  O 0 1 N N N N N N 37.833 -36.320 -21.450 -2.078 1.590  1.460  O1  A1L0G 6  
A1L0G C8  C2  C 0 1 N N N N N N 39.129 -34.889 -20.009 -3.299 0.720  -0.363 C8  A1L0G 7  
A1L0G C7  C3  C 0 1 N N S N N N 40.079 -34.949 -18.790 -3.582 -0.424 0.613  C7  A1L0G 8  
A1L0G N1  N2  N 0 1 N N N N N N 39.266 -35.020 -17.520 -2.326 -1.118 0.931  N1  A1L0G 9  
A1L0G C6  C4  C 0 1 Y N N N N N 40.945 -33.751 -18.792 -4.546 -1.396 -0.019 C6  A1L0G 10 
A1L0G C5  C5  C 0 1 Y N N N N N 42.278 -33.853 -19.150 -5.885 -1.347 0.309  C5  A1L0G 11 
A1L0G C4  C6  C 0 1 Y N N N N N 43.097 -32.729 -19.155 -6.777 -2.247 -0.277 C4  A1L0G 12 
A1L0G C10 C7  C 0 1 N N N N N N 44.394 -32.820 -19.488 -8.169 -2.202 0.058  C10 A1L0G 13 
A1L0G N3  N3  N 0 1 N N N N N N 45.542 -32.941 -19.696 -9.273 -2.166 0.324  N3  A1L0G 14 
A1L0G C3  C8  C 0 1 Y N N N N N 42.558 -31.498 -18.843 -6.306 -3.192 -1.191 C3  A1L0G 15 
A1L0G C2  C9  C 0 1 Y N N N N N 41.210 -31.400 -18.557 -4.964 -3.229 -1.510 C2  A1L0G 16 
A1L0G C1  C10 C 0 1 Y N N N N N 40.402 -32.501 -18.449 -4.087 -2.330 -0.929 C1  A1L0G 17 
A1L0G O2  O4  O 0 1 N N N N N N 37.569 -39.196 -20.629 0.238  3.336  0.672  O2  A1L0G 18 
A1L0G C11 C11 C 0 1 N N N N N N 38.924 -39.608 -20.473 1.068  3.173  -0.480 C11 A1L0G 19 
A1L0G C12 C12 C 0 1 N N R N N N 39.321 -40.532 -21.601 2.383  2.506  -0.072 C12 A1L0G 20 
A1L0G C13 C13 C 0 1 N N S N N N 40.726 -41.030 -21.379 3.346  2.434  -1.278 C13 A1L0G 21 
A1L0G O6  O5  O 0 1 N N N N N N 40.636 -42.128 -20.475 4.292  3.503  -1.227 O6  A1L0G 22 
A1L0G C14 C14 C 0 1 N N R N N N 41.035 -41.437 -22.795 4.058  1.073  -1.108 C14 A1L0G 23 
A1L0G O7  O6  O 0 1 N N N N N N 40.361 -42.636 -23.166 5.466  1.260  -0.951 O7  A1L0G 24 
A1L0G C15 C15 C 0 1 N N R N N N 40.372 -40.341 -23.618 3.440  0.484  0.180  C15 A1L0G 25 
A1L0G O5  O7  O 0 1 N N N N N N 39.294 -39.846 -22.874 2.154  1.130  0.301  O5  A1L0G 26 
A1L0G N4  N4  N 0 1 Y N N N N N 41.403 -39.263 -23.680 3.273  -0.965 0.049  N4  A1L0G 27 
A1L0G C17 C16 C 0 1 Y N N N N N 42.284 -39.155 -24.719 4.205  -1.922 0.363  C17 A1L0G 28 
A1L0G N6  N5  N 0 1 Y N N N N N 42.405 -39.903 -25.839 5.444  -1.903 0.841  N6  A1L0G 29 
A1L0G C19 C17 C 0 1 Y N N N N N 43.400 -39.552 -26.694 6.103  -3.025 1.043  C19 A1L0G 30 
A1L0G N7  N6  N 0 1 Y N N N N N 44.223 -38.521 -26.506 5.579  -4.210 0.788  N7  A1L0G 31 
A1L0G C20 C18 C 0 1 Y N N N N N 44.128 -37.768 -25.378 4.346  -4.328 0.308  C20 A1L0G 32 
A1L0G N8  N7  N 0 1 N N N N N N 44.964 -36.701 -25.208 3.806  -5.575 0.043  N8  A1L0G 33 
A1L0G C18 C19 C 0 1 Y N N N N N 43.082 -38.040 -24.492 3.602  -3.159 0.076  C18 A1L0G 34 
A1L0G N5  N8  N 0 1 Y N N N N N 42.729 -37.546 -23.260 2.358  -2.898 -0.391 N5  A1L0G 35 
A1L0G C16 C20 C 0 1 Y N N N N N 41.676 -38.268 -22.810 2.161  -1.611 -0.403 C16 A1L0G 36 
A1L0G H1  H1  H 0 1 N N N N N N 38.469 -36.791 -18.455 -2.339 2.988  -1.278 H1  A1L0G 37 
A1L0G H2  H2  H 0 1 N N N N N N 39.749 -34.693 -20.896 -4.240 1.178  -0.668 H2  A1L0G 38 
A1L0G H3  H3  H 0 1 N N N N N N 38.443 -34.044 -19.847 -2.783 0.331  -1.240 H3  A1L0G 39 
A1L0G H4  H4  H 0 1 N N N N N N 40.700 -35.853 -18.872 -4.017 -0.023 1.528  H4  A1L0G 40 
A1L0G H5  H5  H 0 1 N N N N N N 39.880 -35.059 -16.732 -1.903 -1.499 0.099  H5  A1L0G 41 
A1L0G H6  H6  H 0 1 N N N N N N 38.685 -34.209 -17.450 -1.687 -0.504 1.414  H6  A1L0G 42 
A1L0G H8  H8  H 0 1 N N N N N N 42.686 -34.814 -19.428 -6.243 -0.614 1.017  H8  A1L0G 43 
A1L0G H9  H9  H 0 1 N N N N N N 43.184 -30.618 -18.823 -6.990 -3.891 -1.648 H9  A1L0G 44 
A1L0G H10 H10 H 0 1 N N N N N N 40.778 -30.421 -18.413 -4.599 -3.959 -2.217 H10 A1L0G 45 
A1L0G H11 H11 H 0 1 N N N N N N 39.380 -32.411 -18.111 -3.038 -2.361 -1.186 H11 A1L0G 46 
A1L0G H12 H12 H 0 1 N N N N N N 39.035 -40.136 -19.514 0.555  2.548  -1.212 H12 A1L0G 47 
A1L0G H13 H13 H 0 1 N N N N N N 39.576 -38.722 -20.482 1.276  4.149  -0.919 H13 A1L0G 48 
A1L0G H14 H14 H 0 1 N N N N N N 38.633 -41.390 -21.622 2.845  3.052  0.751  H14 A1L0G 49 
A1L0G H15 H15 H 0 1 N N N N N N 41.394 -40.231 -21.026 2.789  2.462  -2.214 H15 A1L0G 50 
A1L0G H16 H16 H 0 1 N N N N N N 40.440 -41.806 -19.603 4.922  3.506  -1.961 H16 A1L0G 51 
A1L0G H17 H17 H 0 1 N N N N N N 42.119 -41.478 -22.979 3.852  0.426  -1.961 H17 A1L0G 52 
A1L0G H18 H18 H 0 1 N N N N N N 40.728 -43.368 -22.685 5.893  1.682  -1.709 H18 A1L0G 53 
A1L0G H19 H19 H 0 1 N N N N N N 40.089 -40.700 -24.618 4.065  0.718  1.042  H19 A1L0G 54 
A1L0G H20 H20 H 0 1 N N N N N N 43.533 -40.148 -27.585 7.109  -2.974 1.433  H20 A1L0G 55 
A1L0G H21 H21 H 0 1 N N N N N N 45.571 -36.623 -25.999 4.329  -6.375 0.207  H21 A1L0G 56 
A1L0G H22 H22 H 0 1 N N N N N N 44.423 -35.865 -25.119 2.904  -5.648 -0.307 H22 A1L0G 57 
A1L0G H23 H23 H 0 1 N N N N N N 41.136 -38.077 -21.894 1.250  -1.127 -0.725 H23 A1L0G 58 
# 
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 
A1L0G C19 N7  DOUB Y N 1  
A1L0G C19 N6  SING Y N 2  
A1L0G N7  C20 SING Y N 3  
A1L0G N6  C17 DOUB Y N 4  
A1L0G C20 N8  SING N N 5  
A1L0G C20 C18 DOUB Y N 6  
A1L0G C17 C18 SING Y N 7  
A1L0G C17 N4  SING Y N 8  
A1L0G C18 N5  SING Y N 9  
A1L0G N4  C15 SING N N 10 
A1L0G N4  C16 SING Y N 11 
A1L0G C15 O5  SING N N 12 
A1L0G C15 C14 SING N N 13 
A1L0G N5  C16 DOUB Y N 14 
A1L0G O7  C14 SING N N 15 
A1L0G O5  C12 SING N N 16 
A1L0G C14 C13 SING N N 17 
A1L0G C12 C13 SING N N 18 
A1L0G C12 C11 SING N N 19 
A1L0G O1  C9  DOUB N N 20 
A1L0G C13 O6  SING N N 21 
A1L0G O2  C11 SING N N 22 
A1L0G O2  S   SING N N 23 
A1L0G C9  C8  SING N N 24 
A1L0G C9  N2  SING N N 25 
A1L0G C8  C7  SING N N 26 
A1L0G O3  S   DOUB N N 27 
A1L0G N3  C10 TRIP N N 28 
A1L0G S   N2  SING N N 29 
A1L0G S   O4  DOUB N N 30 
A1L0G C10 C4  SING N N 31 
A1L0G C4  C5  DOUB Y N 32 
A1L0G C4  C3  SING Y N 33 
A1L0G C5  C6  SING Y N 34 
A1L0G C3  C2  DOUB Y N 35 
A1L0G C6  C7  SING N N 36 
A1L0G C6  C1  DOUB Y N 37 
A1L0G C7  N1  SING N N 38 
A1L0G C2  C1  SING Y N 39 
A1L0G N2  H1  SING N N 40 
A1L0G C8  H2  SING N N 41 
A1L0G C8  H3  SING N N 42 
A1L0G C7  H4  SING N N 43 
A1L0G N1  H5  SING N N 44 
A1L0G N1  H6  SING N N 45 
A1L0G C5  H8  SING N N 46 
A1L0G C3  H9  SING N N 47 
A1L0G C2  H10 SING N N 48 
A1L0G C1  H11 SING N N 49 
A1L0G C11 H12 SING N N 50 
A1L0G C11 H13 SING N N 51 
A1L0G C12 H14 SING N N 52 
A1L0G C13 H15 SING N N 53 
A1L0G O6  H16 SING N N 54 
A1L0G C14 H17 SING N N 55 
A1L0G O7  H18 SING N N 56 
A1L0G C15 H19 SING N N 57 
A1L0G C19 H20 SING N N 58 
A1L0G N8  H21 SING N N 59 
A1L0G N8  H22 SING N N 60 
A1L0G C16 H23 SING N N 61 
# 
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 
A1L0G InChI            InChI                1.06  "InChI=1S/C20H22N8O7S/c21-6-10-2-1-3-11(4-10)12(22)5-14(29)27-36(32,33)34-7-13-16(30)17(31)20(35-13)28-9-26-15-18(23)24-8-25-19(15)28/h1-4,8-9,12-13,16-17,20,30-31H,5,7,22H2,(H,27,29)(H2,23,24,25)/t12-,13+,16+,17+,20+/m0/s1" 
A1L0G InChIKey         InChI                1.06  ZPOUQXSYNILZLP-JDLZUTDUSA-N                                                                                                                                                                                                      
A1L0G 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)c4cccc(c4)C#N"                                                                                                                                       
A1L0G SMILES           CACTVS               3.385 "N[CH](CC(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)c4cccc(c4)C#N"                                                                                                                                              
A1L0G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)[C@H](CC(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)N)C#N"                                                                                                                                       
A1L0G SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)C(CC(=O)NS(=O)(=O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)N)C#N"                                                                                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1L0G 
_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-(3-cyanophenyl)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 
A1L0G "Create component" 2024-04-12 PDBJ 
A1L0G "Initial release"  2024-06-05 RCSB 
# 
