data_LQJ
#

_chem_comp.id                                   LQJ
_chem_comp.name                                 "3'-O-[(R)-{[(2S,3aS,4S,6S,6aS)-6-(6-amino-9H-purin-9-yl)-2-hydroxy-2-oxotetrahydro-2H-2lambda~5~-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]methoxy}(hydroxy)phosphoryl]adenosine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C20 H24 N10 O12 P2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-03-08
_chem_comp.pdbx_modified_date                   2019-07-26
_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                       658.412
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    LQJ
_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       6O70
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
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
LQJ  P1   P1   P  0  1  N  N  N  12.061  68.198   -7.860   1.047  -0.725   2.023  P1   LQJ   1  
LQJ  P2   P2   P  0  1  N  N  N  18.593  70.383   -8.320  -5.486  -3.431  -0.078  P2   LQJ   2  
LQJ  N9   N1   N  0  1  Y  N  N  16.848  69.352  -15.335  -7.901   3.039  -2.421  N9   LQJ   3  
LQJ  C8   C1   C  0  1  Y  N  N   3.947  72.547   -7.720   9.014  -0.596  -2.486  C8   LQJ   4  
LQJ  N7   N2   N  0  1  Y  N  N  15.145  72.167  -13.794  -5.432   3.257   0.290  N7   LQJ   5  
LQJ  C5   C2   C  0  1  Y  N  N   4.602  71.433   -8.085   8.299   0.048  -1.462  C5   LQJ   6  
LQJ  C6   C3   C  0  1  Y  N  N   5.908  71.284   -7.825   6.897  -0.042  -1.474  C6   LQJ   7  
LQJ  N6   N3   N  0  1  Y  N  N  15.723  71.275  -11.923  -4.893   1.252  -0.384  N6   LQJ   8  
LQJ  N1   N4   N  0  1  Y  N  N   6.297  70.096   -8.308   6.463   0.664  -0.380  N1   LQJ   9  
LQJ  C2   C4   C  0  1  N  N  R   9.277  69.575   -6.528   3.728   1.899   1.604  C2   LQJ  10  
LQJ  N3   N5   N  0  1  Y  N  N   6.601  72.253   -7.203   6.302  -0.726  -2.446  N3   LQJ  11  
LQJ  C4   C5   C  0  1  Y  N  N   5.229  69.495   -8.823   7.566   1.152   0.255  C4   LQJ  12  
LQJ  N5   N6   N  0  1  N  N  N   2.646  72.609   -7.999  10.396  -0.547  -2.523  N5   LQJ  13  
LQJ  N4   N7   N  0  1  Y  N  N   4.544  73.567   -7.101   8.332  -1.257  -3.415  N4   LQJ  14  
LQJ  C7   C6   C  0  1  Y  N  N   5.981  73.524   -6.765   7.013  -1.313  -3.385  C7   LQJ  15  
LQJ  N2   N8   N  0  1  Y  N  N   4.190  70.319   -8.702   8.642   0.789  -0.381  N2   LQJ  16  
LQJ  C3   C7   C  0  1  N  N  R   7.648  69.458   -8.229   5.070   0.857   0.030  C3   LQJ  17  
LQJ  C9   C8   C  0  1  N  N  R   8.827  70.293   -8.760   4.612  -0.285   0.979  C9   LQJ  18  
LQJ  O3   O1   O  0  1  N  N  N   9.154  69.963  -10.118   4.132  -1.406   0.233  O3   LQJ  19  
LQJ  O2   O2   O  0  1  N  N  N   7.864  69.348   -6.808   4.940   2.043   0.843  O2   LQJ  20  
LQJ  C1   C9   C  0  1  N  N  N   9.472  70.742   -5.534   3.898   2.547   2.979  C1   LQJ  21  
LQJ  O1   O3   O  0  1  N  N  N   9.119  72.019   -6.092   4.036   3.961   2.826  O1   LQJ  22  
LQJ  C10  C10  C  0  1  N  N  S   9.967  69.862   -7.866   3.462   0.390   1.765  C10  LQJ  23  
LQJ  O4   O4   O  0  1  N  N  N  10.593  68.653   -8.376   2.197   0.042   1.198  O4   LQJ  24  
LQJ  O5   O5   O  0  1  N  N  N  12.478  66.983   -8.597   0.740   0.030   3.259  O5   LQJ  25  
LQJ  O12  O6   O  0  1  N  N  N  12.094  68.190   -6.376   1.558  -2.202   2.409  O12  LQJ  26  
LQJ  O6   O7   O  0  1  N  N  N  12.967  69.430   -8.401  -0.280  -0.835   1.119  O6   LQJ  27  
LQJ  C11  C11  C  0  1  N  N  N  13.875  70.129   -7.538  -1.512  -1.371   1.606  C11  LQJ  28  
LQJ  C12  C12  C  0  1  N  N  S  14.991  70.782   -8.367  -2.562  -1.328   0.494  C12  LQJ  29  
LQJ  O7   O8   O  0  1  N  N  N  14.589  71.011   -9.745  -2.917   0.038   0.189  O7   LQJ  30  
LQJ  C20  C13  C  0  1  N  N  S  16.209  69.847   -8.463  -3.878  -1.982   0.973  C20  LQJ  31  
LQJ  O9   O9   O  0  1  N  N  N  17.219  70.243   -7.509  -3.946  -3.323   0.455  O9   LQJ  32  
LQJ  O10  O10  O  0  1  N  N  N  19.371  69.133   -8.186  -6.408  -3.786   1.024  O10  LQJ  33  
LQJ  O11  O11  O  0  1  N  N  N  19.214  71.676   -7.955  -5.608  -4.482  -1.291  O11  LQJ  34  
LQJ  O8   O12  O  0  1  N  N  N  18.115  70.513   -9.842  -5.751  -1.904  -0.595  O8   LQJ  35  
LQJ  C19  C14  C  0  1  N  N  S  16.734  70.076   -9.889  -4.982  -1.113   0.330  C19  LQJ  36  
LQJ  C13  C15  C  0  1  N  N  S  15.844  71.210  -10.418  -4.204  -0.039  -0.462  C13  LQJ  37  
LQJ  C14  C16  C  0  1  Y  N  N  15.090  72.304  -12.475  -4.633   2.252   0.505  C14  LQJ  38  
LQJ  C15  C17  C  0  1  Y  N  N  15.824  71.056  -14.071  -6.253   2.965  -0.747  C15  LQJ  39  
LQJ  C16  C18  C  0  1  Y  N  N  16.193  70.503  -12.911  -5.917   1.676  -1.192  C16  LQJ  40  
LQJ  N8   N9   N  0  1  Y  N  N  16.906  69.356  -12.897  -6.585   1.150  -2.214  N8   LQJ  41  
LQJ  C17  C19  C  0  1  Y  N  N  17.322  68.641  -14.130  -7.549   1.825  -2.803  C17  LQJ  42  
LQJ  C18  C20  C  0  1  Y  N  N  16.146  70.489  -15.240  -7.290   3.646  -1.409  C18  LQJ  43  
LQJ  N10  N10  N  0  1  N  N  N  15.735  71.118  -16.338  -7.665   4.918  -1.015  N10  LQJ  44  
LQJ  H1   H1   H  0  1  N  N  N   9.718  68.667   -6.092   2.899   2.367   1.073  H1   LQJ  45  
LQJ  H2   H2   H  0  1  N  N  N   5.208  68.509   -9.263   7.549   1.752   1.153  H2   LQJ  46  
LQJ  H3   H3   H  0  1  N  N  N   2.277  73.481   -7.678  10.879  -0.999  -3.233  H3   LQJ  47  
LQJ  H4   H4   H  0  1  N  N  N   2.513  72.535   -8.987  10.883  -0.061  -1.839  H4   LQJ  48  
LQJ  H5   H5   H  0  1  N  N  N   6.513  74.319   -6.263   6.498  -1.862  -4.160  H5   LQJ  49  
LQJ  H6   H6   H  0  1  N  N  N   7.639  68.470   -8.712   4.419   0.917  -0.842  H6   LQJ  50  
LQJ  H7   H7   H  0  1  N  N  N   8.621  71.367   -8.637   5.419  -0.582   1.648  H7   LQJ  51  
LQJ  H8   H8   H  0  1  N  N  N   9.884  70.498  -10.407   4.795  -1.806  -0.345  H8   LQJ  52  
LQJ  H9   H9   H  0  1  N  N  N   8.842  70.559   -4.651   3.023   2.332   3.593  H9   LQJ  53  
LQJ  H10  H10  H  0  1  N  N  N  10.529  70.772   -5.231   4.788   2.146   3.463  H10  LQJ  54  
LQJ  H11  H11  H  0  1  N  N  N   9.257  72.698   -5.442   4.147   4.438   3.659  H11  LQJ  55  
LQJ  H12  H12  H  0  1  N  N  N  10.698  70.676   -7.752   3.500   0.106   2.817  H12  LQJ  56  
LQJ  H13  H13  H  0  1  N  N  N  12.401  67.345   -6.070   1.777  -2.754   1.646  H13  LQJ  57  
LQJ  H14  H14  H  0  1  N  N  N  13.327  70.908   -6.987  -1.359  -2.403   1.922  H14  LQJ  58  
LQJ  H15  H15  H  0  1  N  N  N  14.319  69.419   -6.825  -1.856  -0.779   2.454  H15  LQJ  59  
LQJ  H16  H16  H  0  1  N  N  N  15.294  71.727   -7.892  -2.190  -1.832  -0.398  H16  LQJ  60  
LQJ  H17  H17  H  0  1  N  N  N  15.903  68.799   -8.327  -3.941  -1.980   2.061  H17  LQJ  61  
LQJ  H18  H18  H  0  1  N  N  N  20.104  71.528   -7.657  -6.491  -4.533  -1.681  H18  LQJ  62  
LQJ  H19  H19  H  0  1  N  N  N  16.610  69.169  -10.498  -5.624  -0.670   1.091  H19  LQJ  63  
LQJ  H20  H20  H  0  1  N  N  N  16.281  72.160  -10.075  -4.087  -0.343  -1.502  H20  LQJ  64  
LQJ  H21  H21  H  0  1  N  N  N  14.613  73.113  -11.942  -3.876   2.217   1.274  H21  LQJ  65  
LQJ  H22  H22  H  0  1  N  N  N  17.894  67.725  -14.144  -8.072   1.369  -3.631  H22  LQJ  66  
LQJ  H23  H23  H  0  1  N  N  N  16.034  70.610  -17.146  -8.382   5.378  -1.480  H23  LQJ  67  
LQJ  H24  H24  H  0  1  N  N  N  14.737  71.179  -16.333  -7.212   5.351  -0.275  H24  LQJ  68  
#   #
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
LQJ  N10  C18  SING  N  N   1  
LQJ  N9   C18  DOUB  Y  N   2  
LQJ  N9   C17  SING  Y  N   3  
LQJ  C18  C15  SING  Y  N   4  
LQJ  C17  N8   DOUB  Y  N   5  
LQJ  C15  N7   SING  Y  N   6  
LQJ  C15  C16  DOUB  Y  N   7  
LQJ  N7   C14  DOUB  Y  N   8  
LQJ  C16  N8   SING  Y  N   9  
LQJ  C16  N6   SING  Y  N  10  
LQJ  C14  N6   SING  Y  N  11  
LQJ  N6   C13  SING  N  N  12  
LQJ  C13  C19  SING  N  N  13  
LQJ  C13  O7   SING  N  N  14  
LQJ  O3   C9   SING  N  N  15  
LQJ  C19  O8   SING  N  N  16  
LQJ  C19  C20  SING  N  N  17  
LQJ  O8   P2   SING  N  N  18  
LQJ  O7   C12  SING  N  N  19  
LQJ  C4   N2   DOUB  Y  N  20  
LQJ  C4   N1   SING  Y  N  21  
LQJ  C9   C3   SING  N  N  22  
LQJ  C9   C10  SING  N  N  23  
LQJ  N2   C5   SING  Y  N  24  
LQJ  O5   P1   DOUB  N  N  25  
LQJ  C20  C12  SING  N  N  26  
LQJ  C20  O9   SING  N  N  27  
LQJ  O6   P1   SING  N  N  28  
LQJ  O6   C11  SING  N  N  29  
LQJ  O4   C10  SING  N  N  30  
LQJ  O4   P1   SING  N  N  31  
LQJ  C12  C11  SING  N  N  32  
LQJ  P2   O10  DOUB  N  N  33  
LQJ  P2   O11  SING  N  N  34  
LQJ  P2   O9   SING  N  N  35  
LQJ  N1   C3   SING  N  N  36  
LQJ  N1   C6   SING  Y  N  37  
LQJ  C3   O2   SING  N  N  38  
LQJ  C5   C6   DOUB  Y  N  39  
LQJ  C5   C8   SING  Y  N  40  
LQJ  N5   C8   SING  N  N  41  
LQJ  C10  C2   SING  N  N  42  
LQJ  P1   O12  SING  N  N  43  
LQJ  C6   N3   SING  Y  N  44  
LQJ  C8   N4   DOUB  Y  N  45  
LQJ  N3   C7   DOUB  Y  N  46  
LQJ  N4   C7   SING  Y  N  47  
LQJ  O2   C2   SING  N  N  48  
LQJ  C2   C1   SING  N  N  49  
LQJ  O1   C1   SING  N  N  50  
LQJ  C2   H1   SING  N  N  51  
LQJ  C4   H2   SING  N  N  52  
LQJ  N5   H3   SING  N  N  53  
LQJ  N5   H4   SING  N  N  54  
LQJ  C7   H5   SING  N  N  55  
LQJ  C3   H6   SING  N  N  56  
LQJ  C9   H7   SING  N  N  57  
LQJ  O3   H8   SING  N  N  58  
LQJ  C1   H9   SING  N  N  59  
LQJ  C1   H10  SING  N  N  60  
LQJ  O1   H11  SING  N  N  61  
LQJ  C10  H12  SING  N  N  62  
LQJ  O12  H13  SING  N  N  63  
LQJ  C11  H14  SING  N  N  64  
LQJ  C11  H15  SING  N  N  65  
LQJ  C12  H16  SING  N  N  66  
LQJ  C20  H17  SING  N  N  67  
LQJ  O11  H18  SING  N  N  68  
LQJ  C19  H19  SING  N  N  69  
LQJ  C13  H20  SING  N  N  70  
LQJ  C14  H21  SING  N  N  71  
LQJ  C17  H22  SING  N  N  72  
LQJ  N10  H23  SING  N  N  73  
LQJ  N10  H24  SING  N  N  74  
#   #
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
LQJ  SMILES            ACDLabs               12.01  "P(O)(OC3C(CO)OC(n2c1c(c(ncn1)N)nc2)C3O)(=O)OCC6OC(n4cnc5c4ncnc5N)C7C6OP(=O)(O)O7"  
LQJ  InChI             InChI                 1.03   "InChI=1S/C20H24N10O12P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-11(32)12(7(1-31)38-19)40-43(33,34)37-2-8-13-14(42-44(35,36)41-13)20(39-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-32H,1-2H2,(H,33,34)(H,35,36)(H2,21,23,25)(H2,22,24,26)/t7-,8+,11-,12-,13+,14+,19-,20+/m1/s1"  
LQJ  InChIKey          InChI                 1.03   ZKDCIJKZCQKMKS-RJLGOGMOSA-N  
LQJ  SMILES_CANONICAL  CACTVS                3.385  "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O[P](O)(=O)OC[C@@H]4O[C@@H]([C@H]5O[P](O)(=O)O[C@@H]45)n6cnc7c(N)ncnc67)[C@H]3O"  
LQJ  SMILES            CACTVS                3.385  "Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O[P](O)(=O)OC[CH]4O[CH]([CH]5O[P](O)(=O)O[CH]45)n6cnc7c(N)ncnc67)[CH]3O"  
LQJ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)OC[C@H]4[C@H]5[C@@H]([C@H](O4)n6cnc7c6ncnc7N)OP(=O)(O5)O)O)N"  
LQJ  SMILES            "OpenEye OEToolkits"  2.0.7  "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)OP(=O)(O)OCC4C5C(C(O4)n6cnc7c6ncnc7N)OP(=O)(O5)O)O)N"  
#   #
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
LQJ  "SYSTEMATIC NAME"  ACDLabs               12.01  "3'-O-[(R)-{[(2S,3aS,4S,6S,6aS)-6-(6-amino-9H-purin-9-yl)-2-hydroxy-2-oxotetrahydro-2H-2lambda~5~-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]methoxy}(hydroxy)phosphoryl]adenosine"  
LQJ  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "[(3~{a}~{S},4~{S},6~{S},6~{a}~{S})-4-(6-aminopurin-9-yl)-2-oxidanyl-2-oxidanylidene-3~{a},4,6,6~{a}-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methyl [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] hydrogen phosphate"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
LQJ  "Create component"  2019-03-08  RCSB  
LQJ  "Initial release"   2019-07-31  RCSB  
##
