data_LAW
# 
_chem_comp.id                                    LAW 
_chem_comp.name                                  "~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-2-azanyl-ethanesulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H32 N12 O9 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-06-29 
_chem_comp.pdbx_modified_date                    2023-01-06 
_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                        676.662 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LAW 
_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        8A9V 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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.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 
LAW N1  N1  N 0 1 N N N 16.096 6.194  13.315 3.026  -3.042 -1.479 N1  LAW 1  
LAW C7  C1  C 0 1 Y N N 18.560 11.455 12.874 3.362  1.981  0.216  C7  LAW 2  
LAW C8  C2  C 0 1 Y N N 20.422 12.373 12.366 4.279  3.918  -0.151 C8  LAW 3  
LAW N2  N2  N 0 1 Y N N 19.569 10.620 13.386 4.670  1.730  -0.119 N2  LAW 4  
LAW C9  C3  C 0 1 Y N N 20.760 11.225 13.056 5.270  2.941  -0.356 C9  LAW 5  
LAW O1  O1  O 0 1 N N N 14.988 4.078  12.780 2.639  -5.417 -1.116 O1  LAW 6  
LAW C1  C4  C 0 1 N N N 14.111 6.112  11.406 0.566  -3.834 -0.556 C1  LAW 7  
LAW O5  O2  O 0 1 N N N 14.299 9.545  11.992 -0.662 -0.228 1.433  O5  LAW 8  
LAW C5  C5  C 0 1 N N R 18.454 9.239  15.199 5.581  -0.155 1.208  C5  LAW 9  
LAW C6  C6  C 0 1 N N S 18.254 7.727  15.223 5.622  -1.680 0.942  C6  LAW 10 
LAW N3  N3  N 0 1 Y N N 19.036 12.514 12.273 3.141  3.275  0.188  N3  LAW 11 
LAW C4  C7  C 0 1 N N R 19.464 9.338  14.060 5.306  0.414  -0.207 C4  LAW 12 
LAW O4  O3  O 0 1 N N N 19.417 7.144  15.796 6.972  -2.128 0.809  O4  LAW 13 
LAW C3  C8  C 0 1 N N R 18.229 7.388  13.729 4.862  -1.852 -0.387 C3  LAW 14 
LAW O3  O4  O 0 1 N N N 19.054 9.740  16.391 6.837  0.309  1.709  O3  LAW 15 
LAW C2  C9  C 0 1 N N N 16.882 7.399  13.034 3.670  -2.790 -0.188 C2  LAW 16 
LAW N4  N4  N 0 1 Y N N 21.992 10.783 13.313 6.494  3.326  -0.703 N4  LAW 17 
LAW N   N5  N 0 1 N N N 12.688 7.091  13.223 -1.629 -4.552 0.260  N   LAW 18 
LAW C   C10 C 0 1 N N N 12.811 6.061  12.193 -0.509 -4.922 -0.616 C   LAW 19 
LAW O   O5  O 0 1 N N N 16.496 5.142  11.136 1.553  -4.240 -3.001 O   LAW 20 
LAW C10 C11 C 0 1 Y N N 22.913 11.594 12.786 6.779  4.603  -0.853 C10 LAW 21 
LAW C11 C12 C 0 1 Y N N 21.477 13.144 11.852 4.634  5.269  -0.325 C11 LAW 22 
LAW C12 C13 C 0 1 N N N 17.174 11.144 12.950 2.387  0.984  0.539  C12 LAW 23 
LAW C13 C14 C 0 1 N N N 15.996 10.953 12.925 1.588  0.166  0.805  C13 LAW 24 
LAW C14 C15 C 0 1 N N N 14.562 10.680 12.815 0.586  -0.860 1.138  C14 LAW 25 
LAW C15 C16 C 0 1 N N N 14.118 9.893  10.610 -1.709 -1.140 1.771  C15 LAW 26 
LAW C16 C17 C 0 1 N N R 15.439 9.798  9.882  -2.991 -0.358 2.065  C16 LAW 27 
LAW C17 C18 C 0 1 N N R 16.959 8.369  8.924  -4.888 0.524  1.119  C17 LAW 28 
LAW C18 C19 C 0 1 N N R 16.706 9.471  7.877  -5.392 -0.726 1.881  C18 LAW 29 
LAW C19 C20 C 0 1 N N S 15.448 10.183 8.408  -4.114 -1.317 2.517  C19 LAW 30 
LAW C20 C21 C 0 1 Y N N 16.026 6.364  7.676  -5.252 0.192  -1.355 C20 LAW 31 
LAW C21 C22 C 0 1 Y N N 17.694 5.050  7.660  -7.110 1.264  -1.677 C21 LAW 32 
LAW C22 C23 C 0 1 Y N N 18.098 6.177  8.360  -6.797 1.369  -0.311 C22 LAW 33 
LAW C23 C24 C 0 1 Y N N 20.122 5.375  8.667  -8.709 2.602  0.013  C23 LAW 34 
LAW C24 C25 C 0 1 Y N N 18.652 4.031  7.490  -8.285 1.881  -2.138 C24 LAW 35 
LAW N10 N6  N 0 1 Y N N 19.878 4.232  8.017  -9.044 2.531  -1.262 N10 LAW 36 
LAW N11 N7  N 0 1 N N N 18.416 2.887  6.837  -8.644 1.813  -3.473 N11 LAW 37 
LAW N5  N8  N 0 1 Y N N 22.737 12.715 12.081 5.883  5.556  -0.672 N5  LAW 38 
LAW N6  N9  N 0 1 N N N 21.301 14.264 11.147 3.702  6.275  -0.137 N6  LAW 39 
LAW N7  N10 N 0 1 Y N N 17.013 7.023  8.363  -5.619 0.688  -0.140 N7  LAW 40 
LAW N8  N11 N 0 1 Y N N 16.380 5.179  7.235  -6.128 0.531  -2.256 N8  LAW 41 
LAW N9  N12 N 0 1 Y N N 19.303 6.403  8.892  -7.618 2.041  0.490  N9  LAW 42 
LAW O2  O6  O 0 1 N N N 19.128 8.333  13.119 4.402  -0.550 -0.788 O2  LAW 43 
LAW O6  O7  O 0 1 N N N 15.910 8.438  9.877  -3.492 0.259  0.860  O6  LAW 44 
LAW O7  O8  O 0 1 N N N 17.830 10.346 7.816  -6.328 -0.351 2.893  O7  LAW 45 
LAW O8  O9  O 0 1 N N N 15.566 11.591 8.237  -4.222 -1.326 3.942  O8  LAW 46 
LAW S   S1  S 0 1 N N N 15.484 5.259  12.142 1.949  -4.290 -1.638 S   LAW 47 
LAW H1  H1  H 0 1 N N N 15.317 6.493  13.866 3.227  -2.476 -2.240 H1  LAW 48 
LAW H2  H2  H 0 1 N N N 14.393 7.168  11.286 0.142  -2.886 -0.888 H2  LAW 49 
LAW H3  H3  H 0 1 N N N 13.926 5.667  10.417 0.924  -3.733 0.468  H3  LAW 50 
LAW H4  H4  H 0 1 N N N 17.518 9.758  14.945 4.773  0.099  1.894  H4  LAW 51 
LAW H5  H5  H 0 1 N N N 17.319 7.441  15.727 5.119  -2.220 1.744  H5  LAW 52 
LAW H6  H6  H 0 1 N N N 20.450 9.098  14.484 6.230  0.473  -0.783 H6  LAW 53 
LAW H7  H7  H 0 1 N N N 19.448 7.345  16.724 7.512  -1.990 1.599  H7  LAW 54 
LAW H8  H8  H 0 1 N N N 18.653 6.379  13.615 5.531  -2.258 -1.146 H8  LAW 55 
LAW H9  H9  H 0 1 N N N 18.432 9.683  17.107 7.095  -0.089 2.552  H9  LAW 56 
LAW H10 H10 H 0 1 N N N 17.046 7.468  11.948 2.954  -2.328 0.491  H10 LAW 57 
LAW H11 H11 H 0 1 N N N 16.315 8.278  13.376 4.017  -3.733 0.235  H11 LAW 58 
LAW H12 H12 H 0 1 N N N 11.811 6.990  13.693 -1.998 -3.646 0.013  H12 LAW 59 
LAW H13 H13 H 0 1 N N N 13.433 6.993  13.883 -2.352 -5.255 0.238  H13 LAW 60 
LAW H15 H15 H 0 1 N N N 11.976 6.179  11.487 -0.867 -5.023 -1.641 H15 LAW 61 
LAW H16 H16 H 0 1 N N N 12.742 5.077  12.680 -0.085 -5.869 -0.284 H16 LAW 62 
LAW H17 H17 H 0 1 N N N 23.940 11.304 12.952 7.784  4.881  -1.135 H17 LAW 63 
LAW H18 H18 H 0 1 N N N 14.065 11.559 12.378 0.920  -1.427 2.006  H18 LAW 64 
LAW H19 H19 H 0 1 N N N 14.158 10.492 13.820 0.460  -1.534 0.290  H19 LAW 65 
LAW H20 H20 H 0 1 N N N 13.735 10.922 10.539 -1.882 -1.820 0.936  H20 LAW 66 
LAW H21 H21 H 0 1 N N N 13.397 9.201  10.150 -1.422 -1.713 2.652  H21 LAW 67 
LAW H22 H22 H 0 1 N N N 16.169 10.433 10.406 -2.806 0.397  2.830  H22 LAW 68 
LAW H23 H23 H 0 1 N N N 17.917 8.587  9.418  -4.996 1.414  1.739  H23 LAW 69 
LAW H24 H24 H 0 1 N N N 16.494 9.016  6.898  -5.840 -1.439 1.190  H24 LAW 70 
LAW H25 H25 H 0 1 N N N 14.553 9.787  7.907  -3.931 -2.324 2.141  H25 LAW 71 
LAW H26 H26 H 0 1 N N N 15.044 6.783  7.512  -4.364 -0.392 -1.544 H26 LAW 72 
LAW H27 H27 H 0 1 N N N 21.121 5.480  9.065  -9.354 3.142  0.691  H27 LAW 73 
LAW H28 H28 H 0 1 N N N 19.242 2.323  6.843  -8.082 1.335  -4.102 H28 LAW 74 
LAW H29 H29 H 0 1 N N N 17.672 2.394  7.288  -9.458 2.243  -3.779 H29 LAW 75 
LAW H30 H30 H 0 1 N N N 22.191 14.634 10.881 3.958  7.203  -0.260 H30 LAW 76 
LAW H31 H31 H 0 1 N N N 20.766 14.061 10.327 2.793  6.053  0.116  H31 LAW 77 
LAW H32 H32 H 0 1 N N N 18.584 9.872  7.485  -6.631 -1.088 3.441  H32 LAW 78 
LAW H33 H33 H 0 1 N N N 14.784 12.017 8.568  -4.951 -1.866 4.278  H33 LAW 79 
# 
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 
LAW N11 C24 SING N N 1  
LAW N8  C21 SING Y N 2  
LAW N8  C20 DOUB Y N 3  
LAW C24 C21 DOUB Y N 4  
LAW C24 N10 SING Y N 5  
LAW C21 C22 SING Y N 6  
LAW C20 N7  SING Y N 7  
LAW O7  C18 SING N N 8  
LAW C18 C19 SING N N 9  
LAW C18 C17 SING N N 10 
LAW N10 C23 DOUB Y N 11 
LAW O8  C19 SING N N 12 
LAW C22 N7  SING Y N 13 
LAW C22 N9  DOUB Y N 14 
LAW N7  C17 SING N N 15 
LAW C19 C16 SING N N 16 
LAW C23 N9  SING Y N 17 
LAW C17 O6  SING N N 18 
LAW O6  C16 SING N N 19 
LAW C16 C15 SING N N 20 
LAW C15 O5  SING N N 21 
LAW O   S   DOUB N N 22 
LAW N6  C11 SING N N 23 
LAW C1  S   SING N N 24 
LAW C1  C   SING N N 25 
LAW C11 N5  DOUB Y N 26 
LAW C11 C8  SING Y N 27 
LAW O5  C14 SING N N 28 
LAW N5  C10 SING Y N 29 
LAW S   O1  DOUB N N 30 
LAW S   N1  SING N N 31 
LAW C   N   SING N N 32 
LAW N3  C8  SING Y N 33 
LAW N3  C7  DOUB Y N 34 
LAW C8  C9  DOUB Y N 35 
LAW C10 N4  DOUB Y N 36 
LAW C14 C13 SING N N 37 
LAW C7  C12 SING N N 38 
LAW C7  N2  SING Y N 39 
LAW C13 C12 TRIP N N 40 
LAW C2  N1  SING N N 41 
LAW C2  C3  SING N N 42 
LAW C9  N4  SING Y N 43 
LAW C9  N2  SING Y N 44 
LAW O2  C3  SING N N 45 
LAW O2  C4  SING N N 46 
LAW N2  C4  SING N N 47 
LAW C3  C6  SING N N 48 
LAW C4  C5  SING N N 49 
LAW C5  C6  SING N N 50 
LAW C5  O3  SING N N 51 
LAW C6  O4  SING N N 52 
LAW N1  H1  SING N N 53 
LAW C1  H2  SING N N 54 
LAW C1  H3  SING N N 55 
LAW C5  H4  SING N N 56 
LAW C6  H5  SING N N 57 
LAW C4  H6  SING N N 58 
LAW O4  H7  SING N N 59 
LAW C3  H8  SING N N 60 
LAW O3  H9  SING N N 61 
LAW C2  H10 SING N N 62 
LAW C2  H11 SING N N 63 
LAW N   H12 SING N N 64 
LAW N   H13 SING N N 65 
LAW C   H15 SING N N 66 
LAW C   H16 SING N N 67 
LAW C10 H17 SING N N 68 
LAW C14 H18 SING N N 69 
LAW C14 H19 SING N N 70 
LAW C15 H20 SING N N 71 
LAW C15 H21 SING N N 72 
LAW C16 H22 SING N N 73 
LAW C17 H23 SING N N 74 
LAW C18 H24 SING N N 75 
LAW C19 H25 SING N N 76 
LAW C20 H26 SING N N 77 
LAW C23 H27 SING N N 78 
LAW N11 H28 SING N N 79 
LAW N11 H29 SING N N 80 
LAW N6  H30 SING N N 81 
LAW N6  H31 SING N N 82 
LAW O7  H32 SING N N 83 
LAW O8  H33 SING N N 84 
# 
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 
LAW InChI            InChI                1.06  "InChI=1S/C25H32N12O9S/c26-3-5-47(42,43)34-6-11-16(38)19(41)25(45-11)37-13(35-15-21(28)30-9-32-23(15)37)2-1-4-44-7-12-17(39)18(40)24(46-12)36-10-33-14-20(27)29-8-31-22(14)36/h8-12,16-19,24-25,34,38-41H,3-7,26H2,(H2,27,29,31)(H2,28,30,32)/t11-,12-,16-,17-,18-,19-,24-,25-/m1/s1" 
LAW InChIKey         InChI                1.06  BIOOSWGGEOOSLM-AKONZDDMSA-N                                                                                                                                                                                                                                                           
LAW SMILES_CANONICAL CACTVS               3.385 "NCC[S](=O)(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(nc3c(N)ncnc23)C#CCOC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56"                                                                                                                                                                
LAW SMILES           CACTVS               3.385 "NCC[S](=O)(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2c(nc3c(N)ncnc23)C#CCOC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56"                                                                                                                                                                          
LAW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COCC#Cc4nc5c(ncnc5n4[C@H]6[C@@H]([C@@H]([C@H](O6)CNS(=O)(=O)CCN)O)O)N)O)O)N"                                                                                                                                                          
LAW SMILES           "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COCC#Cc4nc5c(ncnc5n4C6C(C(C(O6)CNS(=O)(=O)CCN)O)O)N)O)O)N"                                                                                                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           LAW 
_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        "~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-2-azanyl-ethanesulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
LAW "Create component"  2022-06-29 PDBE 
LAW "Modify descriptor" 2022-08-22 RCSB 
LAW "Initial release"   2023-01-11 RCSB 
# 
