data_NYW
#

_chem_comp.id                                   NYW
_chem_comp.name                                 "[[(2~{R},3~{S},4~{R},5~{R})-5-[2,6-bis(azanyl)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C11 H18 N6 O9 P2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-01-13
_chem_comp.pdbx_modified_date                   2020-02-14
_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                       440.243
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    NYW
_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       6TVX
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
NYW  C6      C1   C  0  1  Y  N  N  -13.067  23.967  -35.950  -5.748  -2.248   0.251  C6      NYW   1  
NYW  C4      C2   C  0  1  Y  N  N  -14.563  22.130  -35.789  -4.140  -0.504  -0.190  C4      NYW   2  
NYW  C2      C3   C  0  1  Y  N  N  -14.382  23.239  -37.737  -6.355  -0.268  -0.777  C2      NYW   3  
NYW  PB      P1   P  0  1  N  N  N  -17.281  20.122  -28.919   6.158  -1.208  -0.415  PB      NYW   4  
NYW  O1B     O1   O  0  1  N  N  N  -16.238  20.209  -27.854   6.043  -1.948   1.010  O1B     NYW   5  
NYW  O2B     O2   O  0  1  N  N  N  -16.759  20.588  -30.291   7.000   0.001  -0.277  O2B     NYW   6  
NYW  O3B     O3   O  0  1  N  N  N  -18.495  21.010  -28.578   6.826  -2.208  -1.487  O3B     NYW   7  
NYW  PA      P2   P  0  1  N  N  N  -19.093  18.187  -30.481   3.739   0.404   0.226  PA      NYW   8  
NYW  O1A     O4   O  0  1  N  N  N  -20.496  18.748  -30.382   4.655   1.719   0.376  O1A     NYW   9  
NYW  O2A     O5   O  0  1  N  N  N  -19.230  16.639  -30.582   3.633  -0.276   1.536  O2A     NYW  10  
NYW  C3A     C4   C  0  1  N  N  N  -17.895  18.451  -29.168   4.495  -0.728  -0.987  C3A     NYW  11  
NYW  "O5'"   O6   O  0  1  N  N  N  -18.323  18.731  -31.742   2.270   0.828  -0.278  "O5'"   NYW  12  
NYW  "C5'"   C5   C  0  1  N  N  N  -17.139  18.083  -32.256   1.379   1.626   0.503  "C5'"   NYW  13  
NYW  "C4'"   C6   C  0  1  N  N  R  -16.863  18.484  -33.685   0.076   1.841  -0.269  "C4'"   NYW  14  
NYW  "O4'"   O7   O  0  1  N  N  N  -16.638  19.903  -33.801  -0.621   0.591  -0.410  "O4'"   NYW  15  
NYW  "C3'"   C7   C  0  1  N  N  S  -15.596  17.875  -34.261  -0.846   2.797   0.513  "C3'"   NYW  16  
NYW  "O3'"   O8   O  0  1  N  N  N  -15.791  16.510  -34.618  -1.128   3.964  -0.261  "O3'"   NYW  17  
NYW  "C2'"   C8   C  0  1  N  N  R  -15.271  18.818  -35.428  -2.136   1.974   0.747  "C2'"   NYW  18  
NYW  "O2'"   O9   O  0  1  N  N  N  -15.799  18.388  -36.676  -3.299   2.782   0.561  "O2'"   NYW  19  
NYW  "C1'"   C9   C  0  1  N  N  R  -15.934  20.140  -35.010  -2.033   0.887  -0.360  "C1'"   NYW  20  
NYW  N9      N1   N  0  1  Y  N  N  -14.986  21.238  -34.830  -2.799  -0.305   0.014  N9      NYW  21  
NYW  C8      C10  C  0  1  Y  N  N  -14.289  21.558  -33.694  -2.308  -1.419   0.629  C8      NYW  22  
NYW  N7      N2   N  0  1  Y  N  N  -13.464  22.567  -33.840  -3.264  -2.283   0.812  N7      NYW  23  
NYW  C5      C11  C  0  1  Y  N  N  -13.633  22.941  -35.165  -4.425  -1.779   0.328  C5      NYW  24  
NYW  N6      N3   N  0  1  N  N  N  -12.140  24.820  -35.497  -6.085  -3.496   0.745  N6      NYW  25  
NYW  N1      N4   N  0  1  Y  N  N  -13.453  24.111  -37.243  -6.669  -1.466  -0.301  N1      NYW  26  
NYW  N3      N5   N  0  1  Y  N  N  -14.977  22.222  -37.057  -5.122   0.210  -0.730  N3      NYW  27  
NYW  N2      N6   N  0  1  N  N  N  -14.758  23.413  -39.007  -7.353   0.509  -1.343  N2      NYW  28  
NYW  H1      H1   H  0  1  N  N  N  -15.430  20.542  -28.227   5.504  -2.750   0.994  H1      NYW  29  
NYW  H2      H2   H  0  1  N  N  N  -18.641  21.632  -29.281   7.714  -2.505  -1.247  H2      NYW  30  
NYW  H3      H3   H  0  1  N  N  N  -21.125  18.036  -30.404   4.768   2.216  -0.446  H3      NYW  31  
NYW  H3A2    H4   H  0  0  N  N  N  -18.364  18.130  -28.226   4.572  -0.227  -1.952  H3A2    NYW  32  
NYW  H3A1    H5   H  0  0  N  N  N  -17.027  17.811  -29.382   3.874  -1.619  -1.088  H3A1    NYW  33  
NYW  "H5'2"  H6   H  0  0  N  N  N  -17.281  16.993  -32.212   1.165   1.117   1.443  "H5'2"  NYW  34  
NYW  "H5'1"  H7   H  0  0  N  N  N  -16.278  18.366  -31.633   1.842   2.591   0.710  "H5'1"  NYW  35  
NYW  "H4'"   H8   H  0  1  N  N  N  -17.717  18.187  -34.312   0.292   2.257  -1.253  "H4'"   NYW  36  
NYW  "H3'"   H9   H  0  1  N  N  N  -14.794  17.957  -33.513  -0.391   3.071   1.465  "H3'"   NYW  37  
NYW  "HO3'"  H10  H  0  0  N  N  N  -15.986  16.003  -33.839  -1.704   4.601   0.184  "HO3'"  NYW  38  
NYW  "H2'"   H11  H  0  1  N  N  N  -14.182  18.960  -35.489  -2.133   1.520   1.738  "H2'"   NYW  39  
NYW  "HO2'"  H12  H  0  0  N  N  N  -15.386  17.571  -36.930  -3.408   3.475   1.227  "HO2'"  NYW  40  
NYW  "H1'"   H13  H  0  1  N  N  N  -16.650  20.419  -35.797  -2.378   1.279  -1.316  "H1'"   NYW  41  
NYW  H8      H14  H  0  1  N  N  N  -14.409  21.026  -32.761  -1.278  -1.564   0.921  H8      NYW  42  
NYW  HN61    H15  H  0  0  N  N  N  -11.879  25.449  -36.229  -5.405  -4.057   1.149  HN61    NYW  43  
NYW  HN62    H16  H  0  0  N  N  N  -12.513  25.340  -34.728  -7.001  -3.810   0.686  HN62    NYW  44  
NYW  H22     H17  H  0  1  N  N  N  -14.268  24.193  -39.396  -8.262   0.174  -1.387  H22     NYW  45  
NYW  H21     H18  H  0  1  N  N  N  -14.546  22.590  -39.533  -7.142   1.387  -1.696  H21     NYW  46  
#   #
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
NYW  N2     C2      SING  N  N   1  
NYW  C2     N1      DOUB  Y  N   2  
NYW  C2     N3      SING  Y  N   3  
NYW  N1     C6      SING  Y  N   4  
NYW  N3     C4      DOUB  Y  N   5  
NYW  "O2'"  "C2'"   SING  N  N   6  
NYW  C6     N6      SING  N  N   7  
NYW  C6     C5      DOUB  Y  N   8  
NYW  C4     C5      SING  Y  N   9  
NYW  C4     N9      SING  Y  N  10  
NYW  "C2'"  "C1'"   SING  N  N  11  
NYW  "C2'"  "C3'"   SING  N  N  12  
NYW  C5     N7      SING  Y  N  13  
NYW  "C1'"  N9      SING  N  N  14  
NYW  "C1'"  "O4'"   SING  N  N  15  
NYW  N9     C8      SING  Y  N  16  
NYW  "O3'"  "C3'"   SING  N  N  17  
NYW  "C3'"  "C4'"   SING  N  N  18  
NYW  N7     C8      DOUB  Y  N  19  
NYW  "O4'"  "C4'"   SING  N  N  20  
NYW  "C4'"  "C5'"   SING  N  N  21  
NYW  "C5'"  "O5'"   SING  N  N  22  
NYW  "O5'"  PA      SING  N  N  23  
NYW  O2A    PA      DOUB  N  N  24  
NYW  PA     O1A     SING  N  N  25  
NYW  PA     C3A     SING  N  N  26  
NYW  O2B    PB      DOUB  N  N  27  
NYW  C3A    PB      SING  N  N  28  
NYW  PB     O3B     SING  N  N  29  
NYW  PB     O1B     SING  N  N  30  
NYW  O1B    H1      SING  N  N  31  
NYW  O3B    H2      SING  N  N  32  
NYW  O1A    H3      SING  N  N  33  
NYW  C3A    H3A2    SING  N  N  34  
NYW  C3A    H3A1    SING  N  N  35  
NYW  "C5'"  "H5'2"  SING  N  N  36  
NYW  "C5'"  "H5'1"  SING  N  N  37  
NYW  "C4'"  "H4'"   SING  N  N  38  
NYW  "C3'"  "H3'"   SING  N  N  39  
NYW  "O3'"  "HO3'"  SING  N  N  40  
NYW  "C2'"  "H2'"   SING  N  N  41  
NYW  "O2'"  "HO2'"  SING  N  N  42  
NYW  "C1'"  "H1'"   SING  N  N  43  
NYW  C8     H8      SING  N  N  44  
NYW  N6     HN61    SING  N  N  45  
NYW  N6     HN62    SING  N  N  46  
NYW  N2     H22     SING  N  N  47  
NYW  N2     H21     SING  N  N  48  
#   #
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
NYW  InChI             InChI                 1.03   "InChI=1S/C11H18N6O9P2/c12-8-5-9(16-11(13)15-8)17(2-14-5)10-7(19)6(18)4(26-10)1-25-28(23,24)3-27(20,21)22/h2,4,6-7,10,18-19H,1,3H2,(H,23,24)(H2,20,21,22)(H4,12,13,15,16)/t4-,6-,7-,10-/m1/s1"  
NYW  InChIKey          InChI                 1.03   YUBQMXICWXUXRX-KQYNXXCUSA-N  
NYW  SMILES_CANONICAL  CACTVS                3.385  "Nc1nc(N)c2ncn([C@@H]3O[C@H](CO[P](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O)c2n1"  
NYW  SMILES            CACTVS                3.385  "Nc1nc(N)c2ncn([CH]3O[CH](CO[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O)c2n1"  
NYW  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(CP(=O)(O)O)O)O)O)N)N"  
NYW  SMILES            "OpenEye OEToolkits"  2.0.7  "c1nc2c(nc(nc2n1C3C(C(C(O3)COP(=O)(CP(=O)(O)O)O)O)O)N)N"  
#
_pdbx_chem_comp_identifier.comp_id          NYW
_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-[2,6-bis(azanyl)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
NYW  "Create component"  2020-01-13  EBI   
NYW  "Initial release"   2020-02-19  RCSB  
##
