data_D4T # _chem_comp.id D4T _chem_comp.name ;2',3'-DEHYDRO-2',3'-DEOXY-THYMIDINE 5'-TRIPHOSPHATE ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H15 N2 O13 P3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-08-23 _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 464.153 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D4T _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1F3F _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 D4T PC PC P 0 1 N N N 20.441 42.752 38.397 -5.399 -1.743 0.160 PC D4T 1 D4T O1C O1C O 0 1 N N N 20.645 41.354 37.936 -4.394 -2.919 -0.287 O1C D4T 2 D4T O2C O2C O 0 1 N N N 21.476 43.354 39.278 -6.659 -2.380 0.933 O2C D4T 3 D4T O3C O3C O 0 1 N N N 19.023 42.818 38.837 -5.873 -1.016 -1.040 O3C D4T 4 D4T "O7'" "O7'" O 0 1 N N N 20.442 43.635 37.057 -4.629 -0.722 1.137 "O7'" D4T 5 D4T PB PB P 0 1 N N R 19.770 43.502 35.609 -3.754 0.250 0.198 PB D4T 6 D4T O1B O1B O 0 1 N N N 19.131 42.167 35.468 -3.154 -0.536 -0.903 O1B D4T 7 D4T O2B O2B O 0 1 N N N 18.975 44.718 35.304 -4.701 1.399 -0.416 O2B D4T 8 D4T "O6'" "O6'" O 0 1 N N N 21.033 43.541 34.637 -2.584 0.930 1.072 "O6'" D4T 9 D4T PA PA P 0 1 N N S 22.155 42.455 34.309 -1.527 1.553 0.029 PA D4T 10 D4T O1A O1A O 0 1 N N N 21.789 41.174 34.985 -1.350 0.624 -1.109 O1A D4T 11 D4T O2A O2A O 0 1 N N N 22.367 42.464 32.829 -2.077 2.966 -0.512 O2A D4T 12 D4T "O5'" "O5'" O 0 1 N N N 23.413 43.083 35.058 -0.113 1.774 0.767 "O5'" D4T 13 D4T "C5'" "C5'" C 0 1 N N N 23.703 42.726 36.415 0.809 2.215 -0.232 "C5'" D4T 14 D4T "C4'" "C4'" C 0 1 N N S 24.220 43.924 37.196 2.180 2.445 0.406 "C4'" D4T 15 D4T "O4'" "O4'" O 0 1 N N N 25.513 44.328 36.681 2.735 1.195 0.857 "O4'" D4T 16 D4T "C1'" "C1'" C 0 1 N N R 25.519 45.717 36.464 4.152 1.358 0.658 "C1'" D4T 17 D4T N1 N1 N 0 1 Y N N 25.887 45.946 35.057 4.762 0.077 0.292 N1 D4T 18 D4T C6 C6 C 0 1 Y N N 25.158 45.368 34.041 5.842 -0.385 0.993 C6 D4T 19 D4T C2 C2 C 0 1 Y N N 26.964 46.761 34.795 4.255 -0.634 -0.732 C2 D4T 20 D4T O2 O2 O 0 1 N N N 27.643 47.267 35.671 3.295 -0.205 -1.342 O2 D4T 21 D4T N3 N3 N 0 1 Y N N 27.220 46.961 33.468 4.795 -1.813 -1.090 N3 D4T 22 D4T C4 C4 C 0 1 Y N N 26.527 46.437 32.399 5.863 -2.301 -0.427 C4 D4T 23 D4T O4 O4 O 0 1 N N N 26.866 46.731 31.254 6.353 -3.368 -0.750 O4 D4T 24 D4T C5 C5 C 0 1 Y N N 25.420 45.562 32.745 6.404 -1.565 0.656 C5 D4T 25 D4T C5A C5A C 0 1 N N N 24.630 44.918 31.652 7.594 -2.090 1.417 C5A D4T 26 D4T "C2'" "C2'" C 0 1 N N N 24.123 46.211 36.783 4.297 2.348 -0.475 "C2'" D4T 27 D4T "C3'" "C3'" C 0 1 N N N 23.370 45.175 37.196 3.153 2.977 -0.622 "C3'" D4T 28 D4T H1CO OH1C H 0 0 N N N 19.983 40.969 37.373 -4.110 -3.366 0.521 H1CO D4T 29 D4T H2CO OH2C H 0 0 N N N 21.345 44.247 39.572 -7.092 -2.984 0.314 H2CO D4T 30 D4T H2BO OH2B H 0 0 N N N 18.576 44.639 34.445 -5.070 1.886 0.333 H2BO D4T 31 D4T H2AO OH2A H 0 0 N N N 23.035 41.817 32.633 -2.179 3.541 0.259 H2AO D4T 32 D4T "H5'1" "1H5'" H 0 0 N N N 22.822 42.258 36.914 0.451 3.146 -0.671 "H5'1" D4T 33 D4T "H5'2" "2H5'" H 0 0 N N N 24.407 41.863 36.471 0.892 1.455 -1.010 "H5'2" D4T 34 D4T "H4'C" "CH4'" H 0 0 N N N 24.231 43.540 38.243 2.095 3.142 1.239 "H4'C" D4T 35 D4T "H1'C" "CH1'" H 0 0 N N N 26.250 46.264 37.103 4.617 1.750 1.563 "H1'C" D4T 36 D4T H66 6H6 H 0 1 N N N 24.309 44.706 34.281 6.243 0.192 1.814 H66 D4T 37 D4T HN3 HN3 H 0 1 N N N 28.012 47.565 33.252 4.418 -2.313 -1.831 HN3 D4T 38 D4T HCA1 1HCA H 0 0 N N N 24.848 45.079 30.570 7.251 -2.702 2.251 HCA1 D4T 39 D4T HCA2 2HCA H 0 0 N N N 24.642 43.818 31.834 8.212 -2.694 0.753 HCA2 D4T 40 D4T HCA3 3HCA H 0 0 N N N 23.557 45.175 31.818 8.179 -1.253 1.797 HCA3 D4T 41 D4T "H2'C" "CH2'" H 0 0 N N N 23.696 47.226 36.720 5.187 2.509 -1.064 "H2'C" D4T 42 D4T "H3'C" "CH3'" H 0 0 N N N 22.310 45.317 37.468 2.944 3.745 -1.352 "H3'C" D4T 43 # 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 D4T PC O1C SING N N 1 D4T PC O2C SING N N 2 D4T PC O3C DOUB N N 3 D4T PC "O7'" SING N N 4 D4T O1C H1CO SING N N 5 D4T O2C H2CO SING N N 6 D4T "O7'" PB SING N N 7 D4T PB O1B DOUB N N 8 D4T PB O2B SING N N 9 D4T PB "O6'" SING N N 10 D4T O2B H2BO SING N N 11 D4T "O6'" PA SING N N 12 D4T PA O1A DOUB N N 13 D4T PA O2A SING N N 14 D4T PA "O5'" SING N N 15 D4T O2A H2AO SING N N 16 D4T "O5'" "C5'" SING N N 17 D4T "C5'" "C4'" SING N N 18 D4T "C5'" "H5'1" SING N N 19 D4T "C5'" "H5'2" SING N N 20 D4T "C4'" "O4'" SING N N 21 D4T "C4'" "C3'" SING N N 22 D4T "C4'" "H4'C" SING N N 23 D4T "O4'" "C1'" SING N N 24 D4T "C1'" N1 SING N N 25 D4T "C1'" "C2'" SING N N 26 D4T "C1'" "H1'C" SING N N 27 D4T N1 C6 SING Y N 28 D4T N1 C2 SING Y N 29 D4T C6 C5 DOUB Y N 30 D4T C6 H66 SING N N 31 D4T C2 O2 DOUB N N 32 D4T C2 N3 SING Y N 33 D4T N3 C4 SING Y N 34 D4T N3 HN3 SING N N 35 D4T C4 O4 DOUB N N 36 D4T C4 C5 SING Y N 37 D4T C5 C5A SING N N 38 D4T C5A HCA1 SING N N 39 D4T C5A HCA2 SING N N 40 D4T C5A HCA3 SING N N 41 D4T "C2'" "C3'" DOUB N N 42 D4T "C2'" "H2'C" SING N N 43 D4T "C3'" "H3'C" SING N N 44 # 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 D4T SMILES_CANONICAL CACTVS 3.341 "CC1=CN([C@@H]2O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)C=C2)C(=O)NC1=O" D4T SMILES CACTVS 3.341 "CC1=CN([CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C=C2)C(=O)NC1=O" D4T SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O" D4T SMILES "OpenEye OEToolkits" 1.5.0 "CC1=CN(C(=O)NC1=O)C2C=CC(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O" D4T InChI InChI 1.03 "InChI=1S/C10H15N2O13P3/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(23-8)5-22-27(18,19)25-28(20,21)24-26(15,16)17/h2-4,7-8H,5H2,1H3,(H,18,19)(H,20,21)(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1" D4T InChIKey InChI 1.03 ODSQODTUNULBHF-JGVFFNPUSA-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 D4T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]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 D4T "Create component" 2000-08-23 EBI D4T "Modify descriptor" 2011-06-04 RCSB #