data_DDS # _chem_comp.id DDS _chem_comp.name ;2',3'-dideoxyadenosine triphosphate ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H16 N5 O11 P3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-03-16 _chem_comp.pdbx_modified_date 2011-06-04 _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 475.182 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DDS _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 3LWL _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 DDS N1 N1 N 0 1 Y N N 19.802 -16.725 -2.285 -8.132 1.941 0.551 N1 DDS 1 DDS C2 C2 C 0 1 Y N N 19.584 -17.959 -2.778 -7.626 1.372 1.629 C2 DDS 2 DDS N3 N3 N 0 1 Y N N 19.653 -18.264 -4.089 -6.486 0.713 1.612 N3 DDS 3 DDS C4 C4 C 0 1 Y N N 19.959 -17.318 -5.012 -5.790 0.594 0.486 C4 DDS 4 DDS C5 C5 C 0 1 Y N N 20.208 -15.942 -4.550 -6.287 1.183 -0.690 C5 DDS 5 DDS C6 C6 C 0 1 Y N N 20.113 -15.683 -3.092 -7.507 1.875 -0.620 C6 DDS 6 DDS N6 N6 N 0 1 N N N 20.332 -14.443 -2.589 -8.046 2.475 -1.745 N6 DDS 7 DDS N7 N7 N 0 1 Y N N 20.483 -15.209 -5.645 -5.397 0.917 -1.676 N7 DDS 8 DDS C8 C8 C 0 1 Y N N 20.413 -16.042 -6.716 -4.411 0.219 -1.193 C8 DDS 9 DDS N9 N9 N 0 1 Y N N 20.090 -17.297 -6.345 -4.607 -0.006 0.137 N9 DDS 10 DDS PA PA P 0 1 N N N 18.904 -14.278 -10.186 1.863 -1.593 -0.603 PA DDS 11 DDS PB PB P 0 1 N N N 16.257 -14.291 -11.197 4.512 -0.384 -0.047 PB DDS 12 DDS PG PG P 0 1 N N N 15.780 -11.623 -11.843 6.214 2.005 0.380 PG DDS 13 DDS "C1'" "C1'" C 0 1 N N R 19.950 -18.455 -7.271 -3.716 -0.751 1.031 "C1'" DDS 14 DDS O1A O1A O 0 1 N N N 19.551 -13.909 -8.872 2.399 -2.971 -0.527 O1A DDS 15 DDS O1B O1B O 0 1 N N N 15.435 -15.500 -10.807 4.926 -0.471 -1.465 O1B DDS 16 DDS O1G O1G O 0 1 N N N 15.476 -10.501 -10.878 7.440 1.176 0.382 O1G DDS 17 DDS "C2'" "C2'" C 0 1 N N N 18.567 -19.086 -7.176 -4.186 -2.215 1.137 "C2'" DDS 18 DDS O2A O2A O 0 1 N N N 19.380 -13.575 -11.434 1.625 -1.195 -2.145 O2A DDS 19 DDS O2B O2B O 0 1 N N N 16.961 -14.250 -12.534 5.244 -1.542 0.799 O2B DDS 20 DDS O2G O2G O 0 1 N N N 14.897 -11.628 -13.067 6.113 2.811 -1.010 O2G DDS 21 DDS "C3'" "C3'" C 0 1 N N N 17.977 -19.021 -8.575 -2.967 -3.039 0.655 "C3'" DDS 22 DDS O3A O3A O 0 1 N N N 17.324 -14.001 -10.025 2.916 -0.570 0.058 O3A DDS 23 DDS O3B O3B O 0 1 N N N 15.351 -12.964 -11.062 4.924 1.055 0.545 O3B DDS 24 DDS O3G O3G O 0 1 N N N 17.252 -11.821 -12.117 6.271 3.050 1.603 O3G DDS 25 DDS "C4'" "C4'" C 0 1 N N S 18.908 -18.125 -9.378 -1.800 -2.038 0.848 "C4'" DDS 26 DDS "O4'" "O4'" O 0 1 N N N 20.112 -17.986 -8.615 -2.384 -0.767 0.491 "O4'" DDS 27 DDS "C5'" "C5'" C 0 1 N N N 18.246 -16.763 -9.583 -0.638 -2.379 -0.086 "C5'" DDS 28 DDS "O5'" "O5'" O 0 1 N N N 19.031 -15.877 -10.384 0.467 -1.516 0.193 "O5'" DDS 29 DDS H2 H2 H 0 1 N N N 19.340 -18.749 -2.083 -8.167 1.450 2.561 H2 DDS 30 DDS HN6 HN6 H 0 1 N N N 20.225 -14.462 -1.595 -8.890 2.950 -1.684 HN6 DDS 31 DDS HN6A HN6A H 0 0 N N N 21.260 -14.149 -2.819 -7.581 2.420 -2.594 HN6A DDS 32 DDS H8 H8 H 0 1 N N N 20.593 -15.737 -7.736 -3.562 -0.130 -1.762 H8 DDS 33 DDS "H1'" "H1'" H 0 1 N N N 20.709 -19.203 -6.996 -3.713 -0.290 2.019 "H1'" DDS 34 DDS "H2'" "H2'" H 0 1 N N N 18.640 -20.129 -6.835 -4.430 -2.463 2.170 "H2'" DDS 35 DDS "H2'A" "H2'A" H 0 0 N N N 17.937 -18.533 -6.464 -5.044 -2.388 0.488 "H2'A" DDS 36 DDS "H3'" "H3'" H 0 1 N N N 17.923 -20.025 -9.021 -2.827 -3.925 1.274 "H3'" DDS 37 DDS "H3'A" "H3'A" H 0 0 N N N 16.961 -18.601 -8.549 -3.074 -3.314 -0.395 "H3'A" DDS 38 DDS "H4'" "H4'" H 0 1 N N N 19.127 -18.552 -10.368 -1.470 -2.031 1.887 "H4'" DDS 39 DDS "H5'" "H5'" H 0 1 N N N 17.280 -16.920 -10.086 -0.338 -3.415 0.070 "H5'" DDS 40 DDS "H5'A" "H5'A" H 0 0 N N N 18.098 -16.298 -8.597 -0.952 -2.243 -1.121 "H5'A" DDS 41 DDS HO2A HO2A H 0 0 N N N 20.065 -12.957 -11.208 1.273 -0.303 -2.271 HO2A DDS 42 DDS HO2B HO2B H 0 0 N N N 16.788 -15.055 -13.008 5.018 -1.545 1.739 HO2B DDS 43 DDS HO2G HO2G H 0 0 N N N 14.284 -10.904 -13.019 5.331 3.376 -1.081 HO2G DDS 44 DDS HO3G HO3G H 0 0 N N N 17.755 -11.186 -11.620 7.024 3.655 1.569 HO3G DDS 45 # 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 DDS N1 C2 DOUB Y N 1 DDS N1 C6 SING Y N 2 DDS C2 N3 SING Y N 3 DDS N3 C4 DOUB Y N 4 DDS C4 C5 SING Y N 5 DDS C4 N9 SING Y N 6 DDS C5 C6 DOUB Y N 7 DDS C5 N7 SING Y N 8 DDS C6 N6 SING N N 9 DDS N7 C8 DOUB Y N 10 DDS C8 N9 SING Y N 11 DDS N9 "C1'" SING N N 12 DDS PA O1A DOUB N N 13 DDS PA O2A SING N N 14 DDS PA O3A SING N N 15 DDS PA "O5'" SING N N 16 DDS PB O1B DOUB N N 17 DDS PB O2B SING N N 18 DDS PB O3A SING N N 19 DDS PB O3B SING N N 20 DDS PG O1G DOUB N N 21 DDS PG O2G SING N N 22 DDS PG O3B SING N N 23 DDS PG O3G SING N N 24 DDS "C1'" "C2'" SING N N 25 DDS "C1'" "O4'" SING N N 26 DDS "C2'" "C3'" SING N N 27 DDS "C3'" "C4'" SING N N 28 DDS "C4'" "O4'" SING N N 29 DDS "C4'" "C5'" SING N N 30 DDS "C5'" "O5'" SING N N 31 DDS C2 H2 SING N N 32 DDS N6 HN6 SING N N 33 DDS N6 HN6A SING N N 34 DDS C8 H8 SING N N 35 DDS "C1'" "H1'" SING N N 36 DDS "C2'" "H2'" SING N N 37 DDS "C2'" "H2'A" SING N N 38 DDS "C3'" "H3'" SING N N 39 DDS "C3'" "H3'A" SING N N 40 DDS "C4'" "H4'" SING N N 41 DDS "C5'" "H5'" SING N N 42 DDS "C5'" "H5'A" SING N N 43 DDS O2A HO2A SING N N 44 DDS O2B HO2B SING N N 45 DDS O2G HO2G SING N N 46 DDS O3G HO3G SING N N 47 # 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 DDS SMILES_CANONICAL CACTVS 3.370 "Nc1ncnc2n(cnc12)[C@H]3CC[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3" DDS SMILES CACTVS 3.370 "Nc1ncnc2n(cnc12)[CH]3CC[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3" DDS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1nc(c2c(n1)n(cn2)[C@H]3CC[C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)N" DDS SMILES "OpenEye OEToolkits" 1.7.0 "c1nc(c2c(n1)n(cn2)C3CCC(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N" DDS InChI InChI 1.03 "InChI=1S/C10H16N5O11P3/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h4-7H,1-3H2,(H,19,20)(H,21,22)(H2,11,12,13)(H2,16,17,18)/t6-,7+/m0/s1" DDS InChIKey InChI 1.03 OAKPWEUQDVLTCN-NKWVEPMBSA-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 DDS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphono 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 DDS "Create component" 2010-03-16 PDBJ DDS "Modify aromatic_flag" 2011-06-04 RCSB DDS "Modify descriptor" 2011-06-04 RCSB #