data_CZF # _chem_comp.id CZF _chem_comp.name "[[(2~{R},3~{S},4~{R},5~{R})-5-[2,6-bis(oxidanylidene)-3~{H}-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H15 N4 O15 P3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "xanthosine triphosphate" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-24 _chem_comp.pdbx_modified_date 2022-03-28 _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 524.165 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CZF _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 6K4A _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 CZF C1 C1* C 0 1 N N R 50.769 49.047 -22.396 -3.266 0.711 -0.551 C1 CZF 1 CZF C2 C2 C 0 1 N N N 55.268 49.793 -21.612 -7.363 -1.086 -1.223 C2 CZF 2 CZF C3 C2* C 0 1 N N R 51.009 50.137 -23.411 -3.620 2.130 -0.040 C3 CZF 3 CZF C4 C3* C 0 1 N N S 49.597 50.692 -23.596 -2.346 2.932 -0.400 C4 CZF 4 CZF C5 C4 C 0 1 Y N N 53.249 48.508 -21.933 -5.278 -0.752 -0.156 C5 CZF 5 CZF C6 C4* C 0 1 N N R 48.720 49.548 -23.031 -1.253 1.856 -0.552 C6 CZF 6 CZF C7 C5 C 0 1 Y N N 53.946 47.376 -21.771 -5.615 -1.706 0.797 C7 CZF 7 CZF C8 C5* C 0 1 N N N 47.345 49.521 -23.752 -0.109 2.134 0.426 C8 CZF 8 CZF C9 C6 C 0 1 N N N 55.260 47.385 -21.533 -6.916 -2.367 0.688 C9 CZF 9 CZF C10 C8 C 0 1 Y N N 51.886 46.853 -22.127 -3.639 -0.974 1.291 C10 CZF 10 CZF N1 N1 N 0 1 N N N 55.964 48.593 -21.445 -7.733 -2.019 -0.329 N1 CZF 11 CZF N2 N3 N 0 1 N N N 53.893 49.750 -21.857 -6.174 -0.460 -1.158 N2 CZF 12 CZF N3 N7 N 0 1 Y N N 53.096 46.360 -21.892 -4.574 -1.802 1.659 N3 CZF 13 CZF N4 N9 N 0 1 Y N N 51.973 48.179 -22.163 -4.037 -0.305 0.170 N4 CZF 14 CZF O1 O2 O 0 1 N N N 55.853 50.873 -21.538 -8.128 -0.801 -2.124 O1 CZF 15 CZF O2 O2* O 0 1 N N N 51.922 51.146 -22.933 -4.760 2.650 -0.728 O2 CZF 16 CZF O3 O3* O 0 1 N N N 49.378 51.847 -22.788 -2.528 3.637 -1.629 O3 CZF 17 CZF O4 O4* O 0 1 N N N 49.638 48.411 -23.063 -1.858 0.585 -0.256 O4 CZF 18 CZF O5 O5* O 0 1 N N N 46.764 48.211 -23.775 0.949 1.202 0.198 O5 CZF 19 CZF O6 O6 O 0 1 N N N 55.870 46.326 -21.388 -7.256 -3.210 1.499 O6 CZF 20 CZF O7 OAS O 0 1 N N N 46.159 46.314 -25.504 3.328 0.108 0.438 O7 CZF 21 CZF O8 OAT O 0 1 N N N 48.016 47.980 -25.993 2.939 2.542 0.983 O8 CZF 22 CZF O9 OAV O 0 1 N N N 48.343 46.208 -24.171 1.992 0.835 2.583 O9 CZF 23 CZF O10 OAX O 0 1 N N N 45.651 45.264 -27.881 5.427 -1.058 -0.632 O10 CZF 24 CZF O11 OAY O 0 1 N N N 46.256 43.738 -25.873 5.160 -0.975 1.982 O11 CZF 25 CZF O12 OAZ O 0 1 N N N 48.030 45.273 -26.913 5.635 1.111 0.643 O12 CZF 26 CZF O13 OBA O 0 1 N N N 43.474 45.713 -26.545 7.543 -2.590 -0.338 O13 CZF 27 CZF O14 OBB O 0 1 N N N 44.638 47.655 -27.745 6.748 -1.896 -2.746 O14 CZF 28 CZF O15 OBC O 0 1 N N N 43.435 45.827 -29.106 7.747 -0.211 -1.154 O15 CZF 29 CZF P1 PBD P 0 1 N N N 47.362 47.126 -24.795 2.316 1.201 1.049 P1 CZF 30 CZF P2 PBE P 0 1 N N N 46.595 45.167 -26.557 4.904 -0.176 0.609 P2 CZF 31 CZF P3 PBF P 0 1 N N N 44.266 46.088 -27.901 6.885 -1.412 -1.216 P3 CZF 32 CZF H1 H1 H 0 1 N N N 50.447 49.495 -21.444 -3.441 0.634 -1.624 H1 CZF 33 CZF H2 H2 H 0 1 N N N 51.364 49.700 -24.356 -3.787 2.126 1.037 H2 CZF 34 CZF H3 H3 H 0 1 N N N 49.375 50.868 -24.659 -2.091 3.624 0.403 H3 CZF 35 CZF H4 H4 H 0 1 N N N 48.521 49.791 -21.977 -0.874 1.854 -1.574 H4 CZF 36 CZF H5 H5 H 0 1 N N N 47.483 49.864 -24.788 0.260 3.148 0.273 H5 CZF 37 CZF H6 H6 H 0 1 N N N 46.658 50.202 -23.228 -0.472 2.029 1.448 H6 CZF 38 CZF H7 H7 H 0 1 N N N 50.984 46.275 -22.265 -2.693 -0.838 1.795 H7 CZF 39 CZF H8 H8 H 0 1 N N N 56.948 48.596 -21.266 -8.599 -2.447 -0.416 H8 CZF 40 CZF H9 H9 H 0 1 N N N 53.374 50.596 -21.977 -5.946 0.205 -1.827 H9 CZF 41 CZF H10 H10 H 0 1 N N N 52.787 50.767 -22.830 -5.021 3.536 -0.443 H10 CZF 42 CZF H11 H11 H 0 1 N N N 48.494 52.167 -22.925 -3.244 4.287 -1.607 H11 CZF 43 CZF H12 H12 H 0 1 N N N 49.184 46.300 -24.604 1.581 -0.032 2.702 H12 CZF 44 CZF H13 H13 H 0 1 N N N 47.048 43.215 -25.821 4.710 -1.830 2.030 H13 CZF 45 CZF H14 H14 H 0 1 N N N 42.608 45.389 -26.763 7.031 -3.411 -0.333 H14 CZF 46 CZF H15 H15 H 0 1 N N N 44.254 48.145 -28.463 7.589 -2.126 -3.162 H15 CZF 47 # # 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 CZF O15 P3 DOUB N N 1 CZF P3 O10 SING N N 2 CZF P3 O14 SING N N 3 CZF P3 O13 SING N N 4 CZF O10 P2 SING N N 5 CZF O12 P2 DOUB N N 6 CZF P2 O11 SING N N 7 CZF P2 O7 SING N N 8 CZF O8 P1 DOUB N N 9 CZF O7 P1 SING N N 10 CZF P1 O9 SING N N 11 CZF P1 O5 SING N N 12 CZF O5 C8 SING N N 13 CZF C8 C6 SING N N 14 CZF C4 C3 SING N N 15 CZF C4 C6 SING N N 16 CZF C4 O3 SING N N 17 CZF C3 O2 SING N N 18 CZF C3 C1 SING N N 19 CZF O4 C6 SING N N 20 CZF O4 C1 SING N N 21 CZF C1 N4 SING N N 22 CZF N4 C10 SING Y N 23 CZF N4 C5 SING Y N 24 CZF C10 N3 DOUB Y N 25 CZF C5 N2 SING N N 26 CZF C5 C7 DOUB Y N 27 CZF N3 C7 SING Y N 28 CZF N2 C2 SING N N 29 CZF C7 C9 SING N N 30 CZF C2 O1 DOUB N N 31 CZF C2 N1 SING N N 32 CZF C9 N1 SING N N 33 CZF C9 O6 DOUB N N 34 CZF C1 H1 SING N N 35 CZF C3 H2 SING N N 36 CZF C4 H3 SING N N 37 CZF C6 H4 SING N N 38 CZF C8 H5 SING N N 39 CZF C8 H6 SING N N 40 CZF C10 H7 SING N N 41 CZF N1 H8 SING N N 42 CZF N2 H9 SING N N 43 CZF O2 H10 SING N N 44 CZF O3 H11 SING N N 45 CZF O9 H12 SING N N 46 CZF O11 H13 SING N N 47 CZF O13 H14 SING N N 48 CZF O14 H15 SING N N 49 # # 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 CZF InChI InChI 1.03 "InChI=1S/C10H15N4O15P3/c15-5-3(1-26-31(22,23)29-32(24,25)28-30(19,20)21)27-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1" CZF InChIKey InChI 1.03 CAEFEWVYEZABLA-UUOKFMHZSA-N CZF SMILES_CANONICAL CACTVS 3.385 "O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n2cnc3C(=O)NC(=O)Nc23" CZF SMILES CACTVS 3.385 "O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n2cnc3C(=O)NC(=O)Nc23" CZF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)NC(=O)NC2=O" CZF SMILES "OpenEye OEToolkits" 2.0.7 "c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)NC(=O)NC2=O" # _pdbx_chem_comp_identifier.comp_id CZF _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "[[(2~{R},3~{S},4~{R},5~{R})-5-[2,6-bis(oxidanylidene)-3~{H}-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-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 CZF "Create component" 2019-05-24 PDBJ CZF "Initial release" 2020-06-24 RCSB CZF "Modify synonyms" 2022-03-28 PDBJ # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id CZF _pdbx_chem_comp_synonyms.name "xanthosine triphosphate" _pdbx_chem_comp_synonyms.provenance AUTHOR _pdbx_chem_comp_synonyms.type ? ##