data_DP
#

_chem_comp.id                                   DP
_chem_comp.name                                 "[(2~{R},3~{S},5~{R})-5-(2-azanyl-4-oxidanylidene-imidazo[1,2-a][1,3,5]triazin-8-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate"
_chem_comp.type                                 "DNA linking"
_chem_comp.pdbx_type                            ATOMN
_chem_comp.formula                              "C10 H14 N5 O7 P"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-11-12
_chem_comp.pdbx_modified_date                   2019-06-07
_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                       347.221
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    DP
_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       6I4O
_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
DP  P       P1   P  0  1  N  N  N  48.968  32.767  29.711   4.803   1.113   0.200  P       DP   1  
DP  OP1     O1   O  0  1  N  N  N  50.279  33.282  29.242   5.933   0.177   0.007  OP1     DP   2  
DP  OP2     O2   O  0  1  N  N  N  47.727  33.446  29.263   4.575   1.963  -1.148  OP2     DP   3  
DP  "O5'"   O3   O  0  1  N  N  N  48.846  31.225  29.312   3.468   0.280   0.541  "O5'"   DP   4  
DP  "C5'"   C1   C  0  1  N  N  N  49.946  30.356  29.535   2.969  -0.767  -0.294  "C5'"   DP   5  
DP  "C4'"   C2   C  0  1  N  N  R  49.572  28.871  29.384   1.692  -1.344   0.320  "C4'"   DP   6  
DP  "O4'"   O4   O  0  1  N  N  N  48.600  28.533  30.370   0.632  -0.363   0.307  "O4'"   DP   7  
DP  "C1'"   C3   C  0  1  N  N  R  47.522  27.886  29.723  -0.608  -1.084   0.404  "C1'"   DP   8  
DP  N9      N1   N  0  1  N  N  N  46.237  28.195  30.385  -1.645  -0.395  -0.367  N9      DP   9  
DP  C8      C4   C  0  1  N  N  N  45.772  29.499  30.592  -1.561  -0.025  -1.696  C8      DP  10  
DP  C7      C5   C  0  1  N  N  N  44.487  29.445  31.094  -2.698   0.576  -2.037  C7      DP  11  
DP  N5      N2   N  0  1  N  N  N  44.140  28.099  31.202  -3.524   0.598  -0.928  N5      DP  12  
DP  C6      C6   C  0  1  N  N  N  42.988  27.410  31.564  -4.767   1.078  -0.724  C6      DP  13  
DP  N1      N3   N  0  1  N  N  N  42.957  26.047  31.410  -5.331   0.957   0.477  N1      DP  14  
DP  C2      C7   C  0  1  N  N  N  44.084  25.425  30.932  -4.675   0.366   1.471  C2      DP  15  
DP  N3      N4   N  0  1  N  N  N  45.224  25.981  30.588  -3.446  -0.113   1.285  N3      DP  16  
DP  C4      C8   C  0  1  N  N  N  45.206  27.331  30.733  -2.865  -0.011   0.098  C4      DP  17  
DP  N2      N5   N  0  1  N  N  N  43.963  24.105  30.840  -5.272   0.250   2.706  N2      DP  18  
DP  O6      O5   O  0  1  N  N  N  41.996  27.970  32.028  -5.372   1.621  -1.634  O6      DP  19  
DP  "C2'"   C9   C  0  1  N  N  N  47.526  28.375  28.280  -0.367  -2.490  -0.180  "C2'"   DP  20  
DP  "C3'"   C10  C  0  1  N  N  S  49.013  28.512  27.992   1.134  -2.492  -0.559  "C3'"   DP  21  
DP  "O3'"   O6   O  0  1  N  N  N  49.560  27.288  27.502   1.744  -3.738  -0.218  "O3'"   DP  22  
DP  OP3     O7   O  0  1  N  Y  N  48.997  32.687  31.325   5.137   2.114   1.415  OP3     DP  23  
DP  H1      H1   H  0  1  N  N  N  47.951  34.173  28.694   3.848   2.598  -1.094  H1      DP  24  
DP  "H5''"  H2   H  0  0  N  N  N  50.736  30.595  28.808   2.747  -0.367  -1.283  "H5''"  DP  25  
DP  "H5'"   H3   H  0  1  N  N  N  50.324  30.522  30.555   3.719  -1.553  -0.380  "H5'"   DP  26  
DP  "H4'"   H4   H  0  1  N  N  N  50.482  28.274  29.547   1.880  -1.692   1.336  "H4'"   DP  27  
DP  "H1'"   H5   H  0  1  N  N  N  47.678  26.797  29.725  -0.911  -1.161   1.448  "H1'"   DP  28  
DP  H8      H6   H  0  1  N  N  N  46.329  30.402  30.391  -0.716  -0.195  -2.347  H8      DP  29  
DP  H7      H7   H  0  1  N  N  N  43.866  30.289  31.355  -2.934   0.977  -3.011  H7      DP  30  
DP  H22     H9   H  0  1  N  N  N  44.731  23.554  30.514  -6.167   0.597   2.848  H22     DP  31  
DP  H21     H10  H  0  1  N  N  N  43.104  23.663  31.097  -4.798  -0.181   3.435  H21     DP  32  
DP  "H2''"  H11  H  0  0  N  N  N  47.011  29.342  28.185  -0.573  -3.254   0.568  "H2''"  DP  33  
DP  "H2'"   H12  H  0  1  N  N  N  47.056  27.641  27.609  -0.986  -2.646  -1.064  "H2'"   DP  34  
DP  "H3'"   H13  H  0  1  N  N  N  49.189  29.342  27.292   1.268  -2.271  -1.618  "H3'"   DP  35  
DP  H3      H14  H  0  1  N  N  N  50.488  27.401  27.331   1.365  -4.500  -0.678  H3      DP  36  
DP  H4      H15  H  0  1  N  N  N  49.842  32.984  31.642   5.930   2.649   1.278  H4      DP  37  
#   #
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
DP  "O3'"  "C3'"   SING  N  N   1  
DP  "C3'"  "C2'"   SING  N  N   2  
DP  "C3'"  "C4'"   SING  N  N   3  
DP  "C2'"  "C1'"   SING  N  N   4  
DP  OP1    P       DOUB  N  N   5  
DP  OP2    P       SING  N  N   6  
DP  "O5'"  "C5'"   SING  N  N   7  
DP  "O5'"  P       SING  N  N   8  
DP  "C4'"  "C5'"   SING  N  N   9  
DP  "C4'"  "O4'"   SING  N  N  10  
DP  "C1'"  "O4'"   SING  N  N  11  
DP  "C1'"  N9      SING  N  N  12  
DP  N9     C8      SING  N  N  13  
DP  N9     C4      SING  N  N  14  
DP  N3     C4      DOUB  N  N  15  
DP  N3     C2      SING  N  N  16  
DP  C8     C7      DOUB  N  N  17  
DP  C4     N5      SING  N  N  18  
DP  N2     C2      SING  N  N  19  
DP  C2     N1      DOUB  N  N  20  
DP  C7     N5      SING  N  N  21  
DP  N5     C6      SING  N  N  22  
DP  N1     C6      SING  N  N  23  
DP  C6     O6      DOUB  N  N  24  
DP  P      OP3     SING  N  N  25  
DP  OP2    H1      SING  N  N  26  
DP  "C5'"  "H5''"  SING  N  N  27  
DP  "C5'"  "H5'"   SING  N  N  28  
DP  "C4'"  "H4'"   SING  N  N  29  
DP  "C1'"  "H1'"   SING  N  N  30  
DP  C8     H8      SING  N  N  31  
DP  C7     H7      SING  N  N  32  
DP  N2     H22     SING  N  N  33  
DP  N2     H21     SING  N  N  34  
DP  "C2'"  "H2''"  SING  N  N  35  
DP  "C2'"  "H2'"   SING  N  N  36  
DP  "C3'"  "H3'"   SING  N  N  37  
DP  "O3'"  H3      SING  N  N  38  
DP  OP3    H4      SING  N  N  39  
#   #
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
DP  InChI             InChI                 1.03   "InChI=1S/C10H14N5O7P/c11-8-12-9-14(1-2-15(9)10(17)13-8)7-3-5(16)6(22-7)4-21-23(18,19)20/h1-2,5-7,16H,3-4H2,(H2,11,13,17)(H2,18,19,20)/t5-,6+,7+/m0/s1"  
DP  InChIKey          InChI                 1.03   DRTOAYSVOYBQME-RRKCRQDMSA-N  
DP  SMILES_CANONICAL  CACTVS                3.385  "NC1=NC(=O)N2C=CN([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)C2=N1"  
DP  SMILES            CACTVS                3.385  "NC1=NC(=O)N2C=CN([CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)C2=N1"  
DP  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "C1[C@@H]([C@H](O[C@H]1N2C=CN3C2=NC(=NC3=O)N)COP(=O)(O)O)O"  
DP  SMILES            "OpenEye OEToolkits"  2.0.6  "C1C(C(OC1N2C=CN3C2=NC(=NC3=O)N)COP(=O)(O)O)O"  
#
_pdbx_chem_comp_identifier.comp_id          DP
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "[(2~{R},3~{S},5~{R})-5-(2-azanyl-4-oxidanylidene-imidazo[1,2-a][1,3,5]triazin-8-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen 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
DP  "Create component"  2018-11-12  EBI   
DP  "Initial release"   2019-06-12  RCSB  
##
