data_6V0
#

_chem_comp.id                                   6V0
_chem_comp.name                                 "[[(2~{R},3~{S},4~{R},5~{R})-5-(5-aminocarbonyl-2~{H}-pyridin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C21 H29 N7 O14 P2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        6DHNAD
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2016-06-30
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       665.441
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    6V0
_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       5KKA
_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
6V0  PA    P1   P  0  1  N  N  N  -24.252  -24.799  24.616    0.719   1.540  -1.487  PA    6V0   1  
6V0  O1A   O1   O  0  1  N  N  N  -25.648  -24.440  25.020   -0.015   2.970  -1.410  O1A   6V0   2  
6V0  O2A   O2   O  0  1  N  N  N  -23.886  -26.269  24.835    1.231   1.322  -2.859  O2A   6V0   3  
6V0  O5B   O3   O  0  1  N  N  N  -23.999  -24.312  23.050    1.947   1.510  -0.446  O5B   6V0   4  
6V0  C5B   C1   C  0  1  N  N  N  -22.795  -24.609  22.338    3.095   2.352  -0.572  C5B   6V0   5  
6V0  C4B   C2   C  0  1  N  N  R  -23.142  -24.798  20.961    4.063   2.069   0.578  C4B   6V0   6  
6V0  O4B   O4   O  0  1  N  N  N  -21.877  -25.013  20.189    4.599   0.741   0.450  O4B   6V0   7  
6V0  C3B   C3   C  0  1  N  N  S  -24.029  -26.081  20.699    5.248   3.052   0.519  C3B   6V0   8  
6V0  O3B   O5   O  0  1  N  N  N  -25.385  -25.619  20.128    5.312   3.831   1.715  O3B   6V0   9  
6V0  C2B   C4   C  0  1  N  N  R  -23.319  -26.837  19.915    6.493   2.139   0.398  C2B   6V0  10  
6V0  O2B   O6   O  0  1  N  N  N  -24.122  -27.597  18.928    7.564   2.626   1.209  O2B   6V0  11  
6V0  C1B   C5   C  0  1  N  N  R  -22.301  -25.758  19.203    5.956   0.785   0.940  C1B   6V0  12  
6V0  N9A   N1   N  0  1  Y  N  N  -21.175  -26.372  18.521    6.737  -0.332   0.402  N9A   6V0  13  
6V0  C8A   C6   C  0  1  Y  N  N  -20.380  -27.339  18.946    6.427  -1.077  -0.697  C8A   6V0  14  
6V0  N7A   N2   N  0  1  Y  N  N  -19.478  -27.598  18.000    7.339  -1.985  -0.890  N7A   6V0  15  
6V0  C5A   C7   C  0  1  Y  N  N  -19.721  -26.783  16.962    8.289  -1.881   0.070  C5A   6V0  16  
6V0  C6A   C8   C  0  1  Y  N  N  -19.129  -26.586  15.697    9.479  -2.570   0.361  C6A   6V0  17  
6V0  N6A   N3   N  0  1  N  N  N  -18.017  -27.404  15.298    9.896  -3.627  -0.428  N6A   6V0  18  
6V0  N1A   N4   N  0  1  Y  N  N  -19.650  -25.657  14.872   10.194  -2.181   1.412  N1A   6V0  19  
6V0  C2A   C9   C  0  1  Y  N  N  -20.692  -24.924  15.225    9.803  -1.173   2.171  C2A   6V0  20  
6V0  N3A   N5   N  0  1  Y  N  N  -21.283  -25.084  16.407    8.696  -0.500   1.936  N3A   6V0  21  
6V0  C4A   C10  C  0  1  Y  N  N  -20.815  -26.004  17.297    7.917  -0.816   0.907  C4A   6V0  22  
6V0  O3    O7   O  0  1  N  N  N  -23.158  -24.051  25.557   -0.329   0.377  -1.114  O3    6V0  23  
6V0  PN    P2   P  0  1  N  N  N  -23.193  -22.461  25.949   -1.493  -0.383  -1.927  PN    6V0  24  
6V0  O1N   O8   O  0  1  N  N  N  -23.893  -21.666  24.965   -2.219   0.590  -2.775  O1N   6V0  25  
6V0  O2N   O9   O  0  1  N  N  N  -23.806  -22.317  27.326   -0.840  -1.523  -2.858  O2N   6V0  26  
6V0  O5D   O10  O  0  1  N  N  N  -21.614  -22.164  26.071   -2.519  -1.060  -0.888  O5D   6V0  27  
6V0  C5D   C11  C  0  1  N  N  N  -20.834  -22.122  24.898   -3.719  -1.720  -1.298  C5D   6V0  28  
6V0  C4D   C12  C  0  1  N  N  R  -19.445  -21.595  25.244   -4.457  -2.247  -0.065  C4D   6V0  29  
6V0  O4D   O11  O  0  1  N  N  N  -19.477  -20.399  25.747   -4.923  -1.146   0.733  O4D   6V0  30  
6V0  C3D   C13  C  0  1  N  N  S  -18.738  -22.568  26.362   -5.696  -3.053  -0.501  C3D   6V0  31  
6V0  O3D   O12  O  0  1  N  N  N  -17.507  -22.947  25.731   -5.606  -4.400  -0.033  O3D   6V0  32  
6V0  C2D   C14  C  0  1  N  N  R  -18.349  -21.853  27.338   -6.881  -2.322   0.175  C2D   6V0  33  
6V0  O2D   O13  O  0  1  N  N  N  -16.881  -22.191  27.458   -7.827  -3.259   0.696  O2D   6V0  34  
6V0  C1D   C15  C  0  1  N  N  R  -18.411  -20.389  26.832   -6.177  -1.553   1.321  C1D   6V0  35  
6V0  N1N   N6   N  0  1  N  N  N  -18.731  -19.475  27.773   -6.965  -0.383   1.717  N1N   6V0  36  
6V0  C2N   C16  C  0  1  N  N  N  -18.092  -18.174  27.615   -7.242   0.607   0.814  C2N   6V0  37  
6V0  C3N   C17  C  0  1  N  N  N  -18.287  -17.062  28.594   -8.422   1.288   0.937  C3N   6V0  38  
6V0  C7N   C18  C  0  1  N  N  N  -17.330  -15.851  28.460   -8.763   2.362  -0.002  C7N   6V0  39  
6V0  O7N   O14  O  0  1  N  N  N  -17.379  -14.985  29.309   -7.993   2.654  -0.899  O7N   6V0  40  
6V0  N7N   N7   N  0  1  N  N  N  -16.413  -15.770  27.332   -9.929   3.026   0.128  N7N   6V0  41  
6V0  C4N   C19  C  0  1  N  N  N  -19.294  -17.178  29.650   -9.349   0.923   2.029  C4N   6V0  42  
6V0  C5N   C20  C  0  1  N  N  N  -20.231  -18.327  29.543   -8.910   0.193   3.048  C5N   6V0  43  
6V0  C6N   C21  C  0  1  N  N  N  -19.687  -19.635  28.934   -7.475  -0.255   3.088  C6N   6V0  44  
6V0  H1    H1   H  0  1  N  N  N  -26.089  -25.211  25.357   -0.376   3.181  -0.538  H1    6V0  45  
6V0  H51A  H2   H  0  0  N  N  N  -22.338  -25.526  22.739    3.590   2.152  -1.522  H51A  6V0  46  
6V0  H52A  H3   H  0  0  N  N  N  -22.086  -23.774  22.435    2.785   3.397  -0.537  H52A  6V0  47  
6V0  H4B   H4   H  0  1  N  N  N  -23.672  -23.917  20.569    3.545   2.169   1.532  H4B   6V0  48  
6V0  H3B   H5   H  0  1  N  N  N  -24.213  -26.563  21.670    5.164   3.700  -0.353  H3B   6V0  49  
6V0  HO3A  H6   H  0  0  N  N  N  -25.830  -25.075  20.767    6.040   4.468   1.732  HO3A  6V0  50  
6V0  H2B   H7   H  0  1  N  N  N  -22.694  -27.541  20.485    6.806   2.045  -0.642  H2B   6V0  51  
6V0  HO2A  H8   H  0  0  N  N  N  -24.692  -28.205  19.384    7.872   3.510   0.965  HO2A  6V0  52  
6V0  H1B   H9   H  0  1  N  N  N  -22.896  -25.179  18.481    5.971   0.775   2.030  H1B   6V0  53  
6V0  H8A   H10  H  0  1  N  N  N  -20.450  -27.837  19.902    5.554  -0.935  -1.316  H8A   6V0  54  
6V0  H62A  H11  H  0  0  N  N  N  -17.740  -27.160  14.369    9.366  -3.901  -1.192  H62A  6V0  55  
6V0  H61A  H12  H  0  0  N  N  N  -17.252  -27.254  15.924   10.720  -4.095  -0.216  H61A  6V0  56  
6V0  H2A   H13  H  0  1  N  N  N  -21.072  -24.180  14.540   10.414  -0.891   3.015  H2A   6V0  57  
6V0  H2    H14  H  0  1  N  N  N  -24.546  -21.723  27.283   -0.348  -2.196  -2.368  H2    6V0  58  
6V0  H52N  H15  H  0  0  N  N  N  -21.309  -21.455  24.163   -4.358  -1.016  -1.830  H52N  6V0  59  
6V0  H51N  H16  H  0  0  N  N  N  -20.750  -23.134  24.475   -3.469  -2.553  -1.955  H51N  6V0  60  
6V0  H4D   H17  H  0  1  N  N  N  -18.822  -21.639  24.339   -3.791  -2.877   0.525  H4D   6V0  61  
6V0  H3D   H18  H  0  1  N  N  N  -19.392  -23.420  26.599   -5.803  -3.031  -1.586  H3D   6V0  62  
6V0  HO3N  H19  H  0  0  N  N  N  -17.018  -23.521  26.309   -6.360  -4.953  -0.280  HO3N  6V0  63  
6V0  H2D   H20  H  0  1  N  N  N  -18.886  -21.978  28.290   -7.361  -1.633  -0.520  H2D   6V0  64  
6V0  HO2N  H21  H  0  0  N  N  N  -16.499  -21.696  28.173   -8.229  -3.827   0.024  HO2N  6V0  65  
6V0  H1D   H22  H  0  1  N  N  N  -17.444  -20.148  26.366   -6.005  -2.208   2.175  H1D   6V0  66  
6V0  H2N   H23  H  0  1  N  N  N  -17.454  -18.008  26.759   -6.546   0.846   0.024  H2N   6V0  67  
6V0  H72N  H24  H  0  0  N  N  N  -15.800  -14.985  27.241  -10.542   2.793   0.842  H72N  6V0  68  
6V0  H71N  H25  H  0  0  N  N  N  -16.396  -16.500  26.648  -10.154   3.736  -0.493  H71N  6V0  69  
6V0  H42N  H26  H  0  0  N  N  N  -19.353  -16.468  30.462  -10.378   1.249   1.999  H42N  6V0  70  
6V0  H5N   H28  H  0  1  N  N  N  -21.254  -18.249  29.879   -9.583  -0.081   3.847  H5N   6V0  71  
6V0  H382  H30  H  0  0  N  N  N  -20.546  -20.227  28.584   -7.409  -1.219   3.592  H382  6V0  72  
6V0  H6N   H31  H  0  1  N  N  N  -19.162  -20.185  29.729   -6.881   0.481   3.630  H6N   6V0  73  
#   #
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
6V0  N1A  C2A   DOUB  Y  N   1  
6V0  N1A  C6A   SING  Y  N   2  
6V0  C2A  N3A   SING  Y  N   3  
6V0  N6A  C6A   SING  N  N   4  
6V0  C6A  C5A   DOUB  Y  N   5  
6V0  N3A  C4A   DOUB  Y  N   6  
6V0  C5A  C4A   SING  Y  N   7  
6V0  C5A  N7A   SING  Y  N   8  
6V0  C4A  N9A   SING  Y  N   9  
6V0  N7A  C8A   DOUB  Y  N  10  
6V0  N9A  C8A   SING  Y  N  11  
6V0  N9A  C1B   SING  N  N  12  
6V0  O2B  C2B   SING  N  N  13  
6V0  C1B  C2B   SING  N  N  14  
6V0  C1B  O4B   SING  N  N  15  
6V0  C2B  C3B   SING  N  N  16  
6V0  O3B  C3B   SING  N  N  17  
6V0  O4B  C4B   SING  N  N  18  
6V0  C3B  C4B   SING  N  N  19  
6V0  C4B  C5B   SING  N  N  20  
6V0  C5B  O5B   SING  N  N  21  
6V0  O5B  PA    SING  N  N  22  
6V0  PA   O2A   DOUB  N  N  23  
6V0  PA   O1A   SING  N  N  24  
6V0  PA   O3    SING  N  N  25  
6V0  C5D  C4D   SING  N  N  26  
6V0  C5D  O5D   SING  N  N  27  
6V0  O1N  PN    DOUB  N  N  28  
6V0  C4D  O4D   SING  N  N  29  
6V0  C4D  C3D   SING  N  N  30  
6V0  O3   PN    SING  N  N  31  
6V0  O3D  C3D   SING  N  N  32  
6V0  O4D  C1D   SING  N  N  33  
6V0  PN   O5D   SING  N  N  34  
6V0  PN   O2N   SING  N  N  35  
6V0  C3D  C2D   SING  N  N  36  
6V0  C1D  C2D   SING  N  N  37  
6V0  C1D  N1N   SING  N  N  38  
6V0  N7N  C7N   SING  N  N  39  
6V0  C2D  O2D   SING  N  N  40  
6V0  C2N  N1N   SING  N  N  41  
6V0  C2N  C3N   DOUB  N  N  42  
6V0  N1N  C6N   SING  N  N  43  
6V0  C7N  C3N   SING  N  N  44  
6V0  C7N  O7N   DOUB  N  N  45  
6V0  C3N  C4N   SING  N  N  46  
6V0  C6N  C5N   SING  N  N  47  
6V0  C5N  C4N   DOUB  N  N  48  
6V0  O1A  H1    SING  N  N  49  
6V0  C5B  H51A  SING  N  N  50  
6V0  C5B  H52A  SING  N  N  51  
6V0  C4B  H4B   SING  N  N  52  
6V0  C3B  H3B   SING  N  N  53  
6V0  O3B  HO3A  SING  N  N  54  
6V0  C2B  H2B   SING  N  N  55  
6V0  O2B  HO2A  SING  N  N  56  
6V0  C1B  H1B   SING  N  N  57  
6V0  C8A  H8A   SING  N  N  58  
6V0  N6A  H62A  SING  N  N  59  
6V0  N6A  H61A  SING  N  N  60  
6V0  C2A  H2A   SING  N  N  61  
6V0  O2N  H2    SING  N  N  62  
6V0  C5D  H52N  SING  N  N  63  
6V0  C5D  H51N  SING  N  N  64  
6V0  C4D  H4D   SING  N  N  65  
6V0  C3D  H3D   SING  N  N  66  
6V0  O3D  HO3N  SING  N  N  67  
6V0  C2D  H2D   SING  N  N  68  
6V0  O2D  HO2N  SING  N  N  69  
6V0  C1D  H1D   SING  N  N  70  
6V0  C2N  H2N   SING  N  N  71  
6V0  N7N  H72N  SING  N  N  72  
6V0  N7N  H71N  SING  N  N  73  
6V0  C4N  H42N  SING  N  N  74  
6V0  C5N  H5N   SING  N  N  75  
6V0  C6N  H382  SING  N  N  76  
6V0  C6N  H6N   SING  N  N  77  
#   #
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
6V0  InChI             InChI                 1.03   "InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-2,4,7-8,10-11,13-16,20-21,29-32H,3,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1"  
6V0  InChIKey          InChI                 1.03   QVQHBKNZCMZBKP-NNYOXOHSSA-N  
6V0  SMILES_CANONICAL  CACTVS                3.385  "NC(=O)C1=CN(CC=C1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O"  
6V0  SMILES            CACTVS                3.385  "NC(=O)C1=CN(CC=C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O"  
6V0  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.5  "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5CC=CC(=C5)C(=O)N)O)O)O)O)N"  
6V0  SMILES            "OpenEye OEToolkits"  2.0.5  "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5CC=CC(=C5)C(=O)N)O)O)O)O)N"  
#
_pdbx_chem_comp_identifier.comp_id          6V0
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.5
_pdbx_chem_comp_identifier.identifier       "[[(2~{R},3~{S},4~{R},5~{R})-5-(5-aminocarbonyl-2~{H}-pyridin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl 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
6V0  "Create component"  2016-06-30  RCSB  
6V0  "Initial release"   2016-11-02  RCSB  
6V0  "Modify synonyms"   2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     6V0
_pdbx_chem_comp_synonyms.name        6DHNAD
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
