data_DCP # _chem_comp.id DCP _chem_comp.name "2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H16 N3 O13 P3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 467.157 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DCP _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 5KTQ _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 DCP N1 N1 N 0 1 N N N 43.523 27.326 21.115 0.303 0.627 -5.169 N1 DCP 1 DCP C2 C2 C 0 1 N N N 42.479 27.846 20.303 0.794 -0.618 -5.038 C2 DCP 2 DCP N3 N3 N 0 1 N N N 42.001 27.074 19.283 1.857 -1.015 -5.735 N3 DCP 3 DCP C4 C4 C 0 1 N N N 42.470 25.834 19.073 2.460 -0.189 -6.579 C4 DCP 4 DCP C5 C5 C 0 1 N N N 43.548 25.304 19.872 1.974 1.124 -6.736 C5 DCP 5 DCP C6 C6 C 0 1 N N N 44.025 26.079 20.873 0.889 1.511 -6.025 C6 DCP 6 DCP O2 O2 O 0 1 N N N 41.977 28.958 20.467 0.257 -1.397 -4.267 O2 DCP 7 DCP N4 N4 N 0 1 N N N 41.939 25.080 18.103 3.558 -0.610 -7.293 N4 DCP 8 DCP "C1'" C1* C 0 1 N N R 44.060 28.018 22.332 -0.867 1.034 -4.389 "C1'" DCP 9 DCP "C2'" C2* C 0 1 N N N 44.187 29.561 22.360 -2.064 0.124 -4.725 "C2'" DCP 10 DCP "C3'" C3* C 0 1 N N S 43.939 29.909 23.837 -2.458 -0.501 -3.365 "C3'" DCP 11 DCP "C4'" C4* C 0 1 N N R 43.988 28.529 24.477 -1.837 0.497 -2.356 "C4'" DCP 12 DCP "O4'" O4* O 0 1 N N N 43.365 27.653 23.531 -0.595 0.887 -2.985 "O4'" DCP 13 DCP "O3'" O3* O 0 1 N N N 44.927 30.799 24.404 -3.879 -0.554 -3.221 "O3'" DCP 14 DCP "C5'" C5* C 0 1 N N N 43.336 28.459 25.848 -1.573 -0.187 -1.013 "C5'" DCP 15 DCP "O5'" O5* O 0 1 N N N 43.148 27.105 26.258 -1.000 0.753 -0.103 "O5'" DCP 16 DCP PA PA P 0 1 N N R 44.282 25.926 26.202 -0.750 -0.030 1.280 PA DCP 17 DCP O1A O1A O 0 1 N N N 44.252 25.271 24.864 -2.039 -0.543 1.796 O1A DCP 18 DCP O2A O2A O 0 1 N N N 45.586 26.418 26.729 0.254 -1.262 1.025 O2A DCP 19 DCP O3A O3A O 0 1 N N N 43.606 24.912 27.241 -0.103 0.975 2.358 O3A DCP 20 DCP PB PB P 0 1 N N S 43.713 24.966 28.862 0.118 0.129 3.709 PB DCP 21 DCP O1B O1B O 0 1 N N N 44.267 26.271 29.346 -1.183 -0.386 4.188 O1B DCP 22 DCP O2B O2B O 0 1 N N N 42.423 24.441 29.388 1.109 -1.104 3.413 O2B DCP 23 DCP O3B O3B O 0 1 N N N 44.877 23.842 28.945 0.766 1.079 4.836 O3B DCP 24 DCP PG PG P 0 1 N N N 45.013 22.576 29.922 0.960 0.173 6.153 PG DCP 25 DCP O1G O1G O 0 1 N N N 46.222 22.944 30.715 1.857 -0.961 5.843 O1G DCP 26 DCP O2G O2G O 0 1 N N N 43.755 22.479 30.716 1.608 1.064 7.327 O2G DCP 27 DCP O3G O3G O 0 1 N N N 45.215 21.481 28.941 -0.470 -0.388 6.633 O3G DCP 28 DCP H5 H5 H 0 1 N N N 44.004 24.311 19.718 2.454 1.809 -7.420 H5 DCP 29 DCP H6 H6 H 0 1 N N N 44.839 25.686 21.504 0.494 2.511 -6.131 H6 DCP 30 DCP HN41 1HN4 H 0 0 N N N 42.295 24.137 17.943 3.893 -1.513 -7.180 HN41 DCP 31 DCP HN42 2HN4 H 0 0 N N N 41.987 25.598 17.225 3.995 -0.005 -7.913 HN42 DCP 32 DCP "H1'" H1* H 0 1 N N N 45.104 27.633 22.272 -1.118 2.072 -4.611 "H1'" DCP 33 DCP "H2'1" 1H2* H 0 0 N N N 45.144 29.954 21.945 -2.889 0.711 -5.128 "H2'1" DCP 34 DCP "H2'2" 2H2* H 0 0 N N N 43.522 30.093 21.640 -1.767 -0.652 -5.430 "H2'2" DCP 35 DCP "H3'" H3* H 0 1 N N N 42.988 30.469 23.997 -2.020 -1.493 -3.251 "H3'" DCP 36 DCP "H4'" H4* H 0 1 N N N 45.043 28.236 24.687 -2.486 1.362 -2.223 "H4'" DCP 37 DCP "HO3'" *HO3 H 0 0 N N N 44.773 31.014 25.316 -4.211 -1.118 -3.933 "HO3'" DCP 38 DCP "H5'1" 1H5* H 0 0 N N N 43.909 29.041 26.605 -2.511 -0.562 -0.606 "H5'1" DCP 39 DCP "H5'2" 2H5* H 0 0 N N N 42.381 29.033 25.878 -0.882 -1.018 -1.159 "H5'2" DCP 40 DCP HOA2 2HOA H 0 0 N N N 46.244 25.733 26.696 1.079 -0.885 0.690 HOA2 DCP 41 DCP HOB2 2HOB H 0 0 N N N 42.485 24.472 30.335 1.943 -0.725 3.105 HOB2 DCP 42 DCP HOG2 2HOG H 0 0 N N N 43.835 21.729 31.294 1.706 0.486 8.095 HOG2 DCP 43 DCP HOG3 3HOG H 0 0 N N N 45.295 20.731 29.519 -1.023 0.381 6.824 HOG3 DCP 44 # 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 DCP N1 C2 SING N N 1 DCP N1 C6 SING N N 2 DCP N1 "C1'" SING N N 3 DCP C2 N3 SING N N 4 DCP C2 O2 DOUB N N 5 DCP N3 C4 DOUB N N 6 DCP C4 C5 SING N N 7 DCP C4 N4 SING N N 8 DCP C5 C6 DOUB N N 9 DCP C5 H5 SING N N 10 DCP C6 H6 SING N N 11 DCP N4 HN41 SING N N 12 DCP N4 HN42 SING N N 13 DCP "C1'" "C2'" SING N N 14 DCP "C1'" "O4'" SING N N 15 DCP "C1'" "H1'" SING N N 16 DCP "C2'" "C3'" SING N N 17 DCP "C2'" "H2'1" SING N N 18 DCP "C2'" "H2'2" SING N N 19 DCP "C3'" "C4'" SING N N 20 DCP "C3'" "O3'" SING N N 21 DCP "C3'" "H3'" SING N N 22 DCP "C4'" "O4'" SING N N 23 DCP "C4'" "C5'" SING N N 24 DCP "C4'" "H4'" SING N N 25 DCP "O3'" "HO3'" SING N N 26 DCP "C5'" "O5'" SING N N 27 DCP "C5'" "H5'1" SING N N 28 DCP "C5'" "H5'2" SING N N 29 DCP "O5'" PA SING N N 30 DCP PA O1A DOUB N N 31 DCP PA O2A SING N N 32 DCP PA O3A SING N N 33 DCP O2A HOA2 SING N N 34 DCP O3A PB SING N N 35 DCP PB O1B DOUB N N 36 DCP PB O2B SING N N 37 DCP PB O3B SING N N 38 DCP O2B HOB2 SING N N 39 DCP O3B PG SING N N 40 DCP PG O1G DOUB N N 41 DCP PG O2G SING N N 42 DCP PG O3G SING N N 43 DCP O2G HOG2 SING N N 44 DCP O3G HOG3 SING N N 45 # 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 DCP SMILES ACDLabs 10.04 "O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)CC2O" DCP SMILES_CANONICAL CACTVS 3.341 "NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)O2" DCP SMILES CACTVS 3.341 "NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2" DCP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O" DCP SMILES "OpenEye OEToolkits" 1.5.0 "C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O" DCP InChI InChI 1.03 "InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1" DCP InChIKey InChI 1.03 RGWHQCVHVJXOKC-SHYZEUOFSA-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 DCP "SYSTEMATIC NAME" ACDLabs 10.04 ;2'-deoxycytidine 5'-(tetrahydrogen triphosphate) ; DCP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-oxolan-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) 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 DCP "Create component" 1999-07-08 RCSB DCP "Modify descriptor" 2011-06-04 RCSB #