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 ##