data_VQ5
# 
_chem_comp.id                                    VQ5 
_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-chloranyl-2-methyl-phenyl)carbonylsulfamate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H19 Cl N6 O7 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-03 
_chem_comp.pdbx_modified_date                    2024-07-26 
_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                        498.897 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VQ5 
_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        8K5T 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
VQ5 CL  CL1 CL 0 0 N N N N N N 21.422 2.744  15.510 4.228  -4.529 -0.403 CL  VQ5 1  
VQ5 C16 C1  C  0 1 Y N N N N N 20.389 3.616  16.708 4.049  -3.024 0.445  C16 VQ5 2  
VQ5 C15 C2  C  0 1 Y N N N N N 19.795 2.865  17.696 3.665  -1.888 -0.241 C15 VQ5 3  
VQ5 C20 C3  C  0 1 N N N N N N 20.094 1.390  17.613 3.402  -1.954 -1.723 C20 VQ5 4  
VQ5 C17 C4  C  0 1 Y N N N N N 20.201 4.995  16.658 4.285  -2.967 1.808  C17 VQ5 5  
VQ5 C18 C5  C  0 1 Y N N N N N 19.407 5.622  17.614 4.143  -1.772 2.490  C18 VQ5 6  
VQ5 C19 C6  C  0 1 Y N N N N N 18.809 4.868  18.614 3.766  -0.629 1.816  C19 VQ5 7  
VQ5 C14 C7  C  0 1 Y N N N N N 19.003 3.486  18.666 3.521  -0.680 0.443  C14 VQ5 8  
VQ5 C13 C8  C  0 1 N N N N N N 18.321 2.730  19.773 3.111  0.540  -0.285 C13 VQ5 9  
VQ5 O5  O1  O  0 1 N N N N N N 17.428 3.280  20.387 2.790  0.471  -1.455 O5  VQ5 10 
VQ5 N6  N1  N  0 1 N N N N N N 18.702 1.484  20.042 3.094  1.729  0.350  N6  VQ5 11 
VQ5 S   S1  S  0 1 N N N N N N 18.023 0.511  21.091 2.635  3.095  -0.465 S   VQ5 12 
VQ5 O11 O2  O  0 1 N N N N N N 18.793 0.707  22.291 2.689  4.160  0.475  O11 VQ5 13 
VQ5 O12 O3  O  0 1 N N N N N N 18.143 -0.840 20.614 3.363  3.099  -1.685 O12 VQ5 14 
VQ5 O4  O4  O  0 1 N N N N N N 16.548 0.814  21.395 1.170  2.926  -0.839 O4  VQ5 15 
VQ5 C10 C9  C  0 1 N N N N N N 15.524 0.832  20.409 0.267  3.093  0.257  C10 VQ5 16 
VQ5 C1  C10 C  0 1 N N R N N N 14.361 1.610  20.995 -1.170 2.902  -0.233 C1  VQ5 17 
VQ5 C2  C11 C  0 1 N N S N N N 13.243 1.897  20.019 -2.157 3.186  0.916  C2  VQ5 18 
VQ5 O2  O5  O  0 1 N N N N N N 12.379 0.769  19.895 -3.031 4.262  0.571  O2  VQ5 19 
VQ5 C3  C12 C  0 1 N N R N N N 12.555 3.054  20.691 -2.954 1.867  1.066  C3  VQ5 20 
VQ5 O3  O6  O  0 1 N N N N N N 11.638 2.545  21.662 -4.340 2.132  1.289  O3  VQ5 21 
VQ5 C4  C13 C  0 1 N N R N N N 13.678 3.797  21.387 -2.734 1.196  -0.314 C4  VQ5 22 
VQ5 O1  O7  O  0 1 N N N N N N 14.778 2.901  21.448 -1.370 1.539  -0.641 O1  VQ5 23 
VQ5 N1  N2  N  0 1 Y N N N N N 14.089 4.983  20.620 -2.891 -0.257 -0.212 N1  VQ5 24 
VQ5 C7  C14 C  0 1 Y N N N N N 15.215 5.135  19.902 -1.891 -1.165 -0.030 C7  VQ5 25 
VQ5 N2  N3  N  0 1 Y N N N N N 15.249 6.357  19.336 -2.386 -2.368 0.016  N2  VQ5 26 
VQ5 C5  C15 C  0 1 Y N N N N N 13.381 6.102  20.530 -4.072 -0.952 -0.276 C5  VQ5 27 
VQ5 N3  N4  N  0 1 Y N N N N N 12.178 6.478  21.063 -5.349 -0.620 -0.434 N3  VQ5 28 
VQ5 C9  C16 C  0 1 Y N N N N N 11.699 7.701  20.792 -6.285 -1.545 -0.455 C9  VQ5 29 
VQ5 N4  N5  N  0 1 Y N N N N N 12.391 8.569  20.011 -6.014 -2.831 -0.322 N4  VQ5 30 
VQ5 C8  C17 C  0 1 Y N N N N N 13.601 8.237  19.457 -4.766 -3.258 -0.159 C8  VQ5 31 
VQ5 C6  C18 C  0 1 Y N N N N N 14.115 6.973  19.719 -3.731 -2.307 -0.133 C6  VQ5 32 
VQ5 N5  N6  N  0 1 N N N N N N 14.308 9.088  18.666 -4.494 -4.606 -0.009 N5  VQ5 33 
VQ5 H1  H1  H  0 1 N N N N N N 21.001 1.166  18.193 2.332  -2.075 -1.897 H1  VQ5 34 
VQ5 H2  H2  H  0 1 N N N N N N 19.247 0.821  18.023 3.744  -1.032 -2.194 H2  VQ5 35 
VQ5 H3  H3  H  0 1 N N N N N N 20.252 1.107  16.562 3.938  -2.801 -2.151 H3  VQ5 36 
VQ5 H4  H4  H  0 1 N N N N N N 20.671 5.577  15.879 4.580  -3.859 2.340  H4  VQ5 37 
VQ5 H5  H5  H  0 1 N N N N N N 19.257 6.691  17.578 4.329  -1.734 3.554  H5  VQ5 38 
VQ5 H6  H6  H  0 1 N N N N N N 18.191 5.352  19.355 3.655  0.303  2.351  H6  VQ5 39 
VQ5 H7  H7  H  0 1 N N N N N N 19.488 1.130  19.536 3.351  1.784  1.284  H7  VQ5 40 
VQ5 H8  H8  H  0 1 N N N N N N 15.210 -0.195 20.171 0.490  2.355  1.027  H8  VQ5 41 
VQ5 H9  H9  H  0 1 N N N N N N 15.887 1.326  19.496 0.380  4.095  0.671  H9  VQ5 42 
VQ5 H10 H10 H  0 1 N N N N N N 13.949 1.038  21.839 -1.368 3.573  -1.069 H10 VQ5 43 
VQ5 H11 H11 H  0 1 N N N N N N 13.653 2.205  19.046 -1.617 3.412  1.836  H11 VQ5 44 
VQ5 H12 H12 H  0 1 N N N N N N 12.844 0.059  19.468 -3.710 4.446  1.234  H12 VQ5 45 
VQ5 H13 H13 H  0 1 N N N N N N 12.059 3.700  19.952 -2.543 1.253  1.867  H13 VQ5 46 
VQ5 H14 H14 H  0 1 N N N N N N 11.198 3.269  22.092 -4.520 2.631  2.098  H14 VQ5 47 
VQ5 H15 H15 H  0 1 N N N N N N 13.355 4.091  22.396 -3.421 1.607  -1.054 H15 VQ5 48 
VQ5 H16 H16 H  0 1 N N N N N N 15.984 4.384  19.794 -0.843 -0.923 0.062  H16 VQ5 49 
VQ5 H17 H17 H  0 1 N N N N N N 10.746 8.000  21.202 -7.313 -1.241 -0.585 H17 VQ5 50 
VQ5 H18 H18 H  0 1 N N N N N N 13.808 9.949  18.571 -3.579 -4.905 0.116  H18 VQ5 51 
VQ5 H19 H19 H  0 1 N N N N N N 15.200 9.265  19.081 -5.217 -5.252 -0.028 H19 VQ5 52 
# 
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 
VQ5 CL  C16 SING N N 1  
VQ5 C17 C16 DOUB Y N 2  
VQ5 C17 C18 SING Y N 3  
VQ5 C16 C15 SING Y N 4  
VQ5 C20 C15 SING N N 5  
VQ5 C18 C19 DOUB Y N 6  
VQ5 C15 C14 DOUB Y N 7  
VQ5 C19 C14 SING Y N 8  
VQ5 N5  C8  SING N N 9  
VQ5 C14 C13 SING N N 10 
VQ5 N2  C6  SING Y N 11 
VQ5 N2  C7  DOUB Y N 12 
VQ5 C8  C6  SING Y N 13 
VQ5 C8  N4  DOUB Y N 14 
VQ5 C6  C5  DOUB Y N 15 
VQ5 C13 N6  SING N N 16 
VQ5 C13 O5  DOUB N N 17 
VQ5 O2  C2  SING N N 18 
VQ5 C7  N1  SING Y N 19 
VQ5 N4  C9  SING Y N 20 
VQ5 C2  C3  SING N N 21 
VQ5 C2  C1  SING N N 22 
VQ5 N6  S   SING N N 23 
VQ5 C10 C1  SING N N 24 
VQ5 C10 O4  SING N N 25 
VQ5 C5  N1  SING Y N 26 
VQ5 C5  N3  SING Y N 27 
VQ5 O12 S   DOUB N N 28 
VQ5 N1  C4  SING N N 29 
VQ5 C3  C4  SING N N 30 
VQ5 C3  O3  SING N N 31 
VQ5 C9  N3  DOUB Y N 32 
VQ5 C1  O1  SING N N 33 
VQ5 S   O4  SING N N 34 
VQ5 S   O11 DOUB N N 35 
VQ5 C4  O1  SING N N 36 
VQ5 C20 H1  SING N N 37 
VQ5 C20 H2  SING N N 38 
VQ5 C20 H3  SING N N 39 
VQ5 C17 H4  SING N N 40 
VQ5 C18 H5  SING N N 41 
VQ5 C19 H6  SING N N 42 
VQ5 N6  H7  SING N N 43 
VQ5 C10 H8  SING N N 44 
VQ5 C10 H9  SING N N 45 
VQ5 C1  H10 SING N N 46 
VQ5 C2  H11 SING N N 47 
VQ5 O2  H12 SING N N 48 
VQ5 C3  H13 SING N N 49 
VQ5 O3  H14 SING N N 50 
VQ5 C4  H15 SING N N 51 
VQ5 C7  H16 SING N N 52 
VQ5 C9  H17 SING N N 53 
VQ5 N5  H18 SING N N 54 
VQ5 N5  H19 SING N N 55 
# 
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 
VQ5 InChI            InChI                1.06  "InChI=1S/C18H19ClN6O7S/c1-8-9(3-2-4-10(8)19)17(28)24-33(29,30)31-5-11-13(26)14(27)18(32-11)25-7-23-12-15(20)21-6-22-16(12)25/h2-4,6-7,11,13-14,18,26-27H,5H2,1H3,(H,24,28)(H2,20,21,22)/t11-,13-,14-,18-/m1/s1" 
VQ5 InChIKey         InChI                1.06  NHHJUHWTWOXCDU-XWXWGSFUSA-N                                                                                                                                                                                      
VQ5 SMILES_CANONICAL CACTVS               3.385 "Cc1c(Cl)cccc1C(=O)N[S](=O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34"                                                                                                                                 
VQ5 SMILES           CACTVS               3.385 "Cc1c(Cl)cccc1C(=O)N[S](=O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34"                                                                                                                                      
VQ5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(cccc1Cl)C(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O"                                                                                                                                  
VQ5 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(cccc1Cl)C(=O)NS(=O)(=O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O"                                                                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           VQ5 
_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-chloranyl-2-methyl-phenyl)carbonylsulfamate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
VQ5 "Create component" 2023-08-03 PDBJ 
VQ5 "Initial release"  2024-07-31 RCSB 
# 
