data_GZ0 # _chem_comp.id GZ0 _chem_comp.name "[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{S},5~{S},6~{S})-6-[(1~{S})-1,2-bis(oxidanyl)ethyl]-3,4,5-tris(oxidanyl)oxan-2-yl] hydrogen phosphate" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H27 N5 O17 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-01-31 _chem_comp.pdbx_modified_date 2020-03-20 _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 635.367 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GZ0 _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 6VO8 _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 GZ0 O3B O1 O 0 1 N N N 14.497 31.244 33.087 2.941 -0.068 1.767 O3B GZ0 1 GZ0 PB P1 P 0 1 N N N 13.188 31.839 32.677 3.077 1.150 0.723 PB GZ0 2 GZ0 O2B O2 O 0 1 N N N 12.657 31.215 31.396 3.771 2.283 1.374 O2B GZ0 3 GZ0 O1B O3 O 0 1 N N N 12.232 31.765 33.931 3.924 0.666 -0.558 O1B GZ0 4 GZ0 C11 C1 C 0 1 N N R 10.907 31.208 33.806 5.300 0.289 -0.484 C11 GZ0 5 GZ0 C21 C2 C 0 1 N N S 9.994 32.090 34.660 5.988 0.602 -1.815 C21 GZ0 6 GZ0 O21 O4 O 0 1 N N N 9.854 33.310 33.957 5.944 2.010 -2.055 O21 GZ0 7 GZ0 C31 C3 C 0 1 N N S 8.632 31.495 34.801 7.447 0.140 -1.748 C31 GZ0 8 GZ0 O31 O5 O 0 1 N N N 7.995 31.339 33.523 8.135 0.873 -0.733 O31 GZ0 9 GZ0 C41 C4 C 0 1 N N S 8.766 30.140 35.479 7.482 -1.355 -1.414 C41 GZ0 10 GZ0 O41 O6 O 0 1 N N N 8.812 30.269 36.896 6.851 -2.094 -2.461 O41 GZ0 11 GZ0 C51 C5 C 0 1 N N S 9.880 29.262 34.888 6.736 -1.593 -0.098 C51 GZ0 12 GZ0 C61 C6 C 0 1 N N S 10.516 28.421 35.971 6.715 -3.091 0.212 C61 GZ0 13 GZ0 C71 C7 C 0 1 N N N 11.860 27.781 35.570 5.970 -3.329 1.527 C71 GZ0 14 GZ0 O71 O7 O 0 1 N N N 12.638 27.743 36.781 5.848 -4.734 1.758 O71 GZ0 15 GZ0 O6A O8 O 0 1 N N N 9.527 27.409 36.325 8.056 -3.572 0.331 O6A GZ0 16 GZ0 O51 O9 O 0 1 N N N 10.899 29.815 34.152 5.396 -1.112 -0.219 O51 GZ0 17 GZ0 O3A O10 O 0 1 N N N 13.293 33.410 32.434 1.610 1.618 0.251 O3A GZ0 18 GZ0 PA P2 P 0 1 N N N 13.435 34.383 33.678 0.469 2.547 0.904 PA GZ0 19 GZ0 O1A O11 O 0 1 N N N 12.187 35.167 33.977 0.383 2.276 2.356 O1A GZ0 20 GZ0 O2A O12 O 0 1 N N N 13.874 33.721 34.990 0.839 4.096 0.668 O2A GZ0 21 GZ0 "O5'" O13 O 0 1 N N N 14.788 35.195 33.317 -0.948 2.222 0.212 "O5'" GZ0 22 GZ0 "C5'" C8 C 0 1 N N N 14.939 36.514 32.826 -2.178 2.807 0.645 "C5'" GZ0 23 GZ0 "C4'" C9 C 0 1 N N R 15.707 36.510 31.456 -3.324 2.286 -0.223 "C4'" GZ0 24 GZ0 "C3'" C10 C 0 1 N N S 15.014 35.687 30.384 -4.652 2.971 0.171 "C3'" GZ0 25 GZ0 "O3'" O14 O 0 1 N N N 14.487 36.581 29.403 -4.943 4.048 -0.722 "O3'" GZ0 26 GZ0 "C2'" C11 C 0 1 N N R 16.116 34.764 29.873 -5.707 1.850 0.036 "C2'" GZ0 27 GZ0 "O2'" O15 O 0 1 N N N 16.007 34.407 28.516 -6.686 2.198 -0.946 "O2'" GZ0 28 GZ0 "O4'" O16 O 0 1 N N N 17.088 36.054 31.438 -3.544 0.880 0.026 "O4'" GZ0 29 GZ0 "C1'" C12 C 0 1 N N R 17.329 35.584 30.112 -4.893 0.621 -0.424 "C1'" GZ0 30 GZ0 N9 N1 N 0 1 Y N N 18.581 34.841 30.053 -5.414 -0.598 0.200 N9 GZ0 31 GZ0 C4 C13 C 0 1 Y N N 19.662 35.189 29.359 -6.447 -1.357 -0.257 C4 GZ0 32 GZ0 N3 N2 N 0 1 N N N 19.906 36.229 28.544 -7.292 -1.288 -1.335 N3 GZ0 33 GZ0 C2 C14 C 0 1 N N N 21.098 36.395 27.936 -8.253 -2.231 -1.520 C2 GZ0 34 GZ0 N2 N3 N 0 1 N N N 21.237 37.479 27.151 -9.076 -2.126 -2.608 N2 GZ0 35 GZ0 C8 C15 C 0 1 Y N N 18.883 33.717 30.712 -4.948 -1.182 1.341 C8 GZ0 36 GZ0 N7 N4 N 0 1 Y N N 20.163 33.343 30.429 -5.647 -2.250 1.600 N7 GZ0 37 GZ0 C5 C16 C 0 1 Y N N 20.652 34.245 29.570 -6.590 -2.407 0.642 C5 GZ0 38 GZ0 C6 C17 C 0 1 N N N 21.975 34.437 28.910 -7.646 -3.393 0.391 C6 GZ0 39 GZ0 O6 O17 O 0 1 N N N 22.902 33.624 29.108 -7.814 -4.333 1.151 O6 GZ0 40 GZ0 N1 N5 N 0 1 N N N 22.117 35.531 28.105 -8.423 -3.240 -0.692 N1 GZ0 41 GZ0 H1 H1 H 0 1 N N N 14.753 30.578 32.460 2.495 -0.847 1.407 H1 GZ0 42 GZ0 H2 H2 H 0 1 N N N 10.582 31.312 32.760 5.787 0.845 0.317 H2 GZ0 43 GZ0 H3 H3 H 0 1 N N N 10.447 32.246 35.650 5.476 0.078 -2.622 H3 GZ0 44 GZ0 H4 H4 H 0 1 N N N 10.655 33.814 34.034 5.049 2.373 -2.105 H4 GZ0 45 GZ0 H5 H5 H 0 1 N N N 8.022 32.148 35.442 7.928 0.309 -2.712 H5 GZ0 46 GZ0 H6 H6 H 0 1 N N N 7.132 30.959 33.643 8.146 1.829 -0.878 H6 GZ0 47 GZ0 H7 H7 H 0 1 N N N 7.831 29.608 35.248 8.517 -1.681 -1.311 H7 GZ0 48 GZ0 H8 H8 H 0 1 N N N 8.896 29.409 37.290 7.269 -1.985 -3.326 H8 GZ0 49 GZ0 H9 H9 H 0 1 N N N 9.363 28.547 34.231 7.242 -1.062 0.708 H9 GZ0 50 GZ0 H10 H10 H 0 1 N N N 10.696 29.064 36.845 6.209 -3.622 -0.594 H10 GZ0 51 GZ0 H11 H11 H 0 1 N N N 11.702 26.764 35.181 6.524 -2.872 2.347 H11 GZ0 52 GZ0 H12 H12 H 0 1 N N N 12.365 28.391 34.806 4.977 -2.884 1.467 H12 GZ0 53 GZ0 H13 H13 H 0 1 N N N 13.487 27.356 36.601 5.385 -4.959 2.576 H13 GZ0 54 GZ0 H14 H14 H 0 1 N N N 9.877 26.848 37.007 8.567 -3.142 1.031 H14 GZ0 55 GZ0 H15 H15 H 0 1 N N N 13.266 33.954 35.682 0.911 4.346 -0.263 H15 GZ0 56 GZ0 H16 H16 H 0 1 N N N 15.507 37.109 33.557 -2.360 2.542 1.686 H16 GZ0 57 GZ0 H17 H17 H 0 1 N N N 13.945 36.962 32.682 -2.116 3.892 0.552 H17 GZ0 58 GZ0 H18 H18 H 0 1 N N N 15.702 37.552 31.103 -3.108 2.455 -1.278 H18 GZ0 59 GZ0 H19 H19 H 0 1 N N N 14.213 35.086 30.839 -4.606 3.330 1.199 H19 GZ0 60 GZ0 H20 H20 H 0 1 N N N 13.810 37.119 29.796 -5.767 4.513 -0.521 H20 GZ0 61 GZ0 H21 H21 H 0 1 N N N 16.151 33.866 30.507 -6.182 1.657 0.998 H21 GZ0 62 GZ0 H22 H22 H 0 1 N N N 15.225 33.884 28.388 -7.226 2.964 -0.709 H22 GZ0 63 GZ0 H23 H23 H 0 1 N N N 17.354 36.425 29.403 -4.918 0.533 -1.510 H23 GZ0 64 GZ0 H24 H24 H 0 1 N N N 19.182 36.900 28.384 -7.203 -0.561 -1.970 H24 GZ0 65 GZ0 H25 H25 H 0 1 N N N 22.105 37.651 26.685 -9.769 -2.789 -2.758 H25 GZ0 66 GZ0 H26 H26 H 0 1 N N N 20.472 38.113 27.034 -8.967 -1.390 -3.230 H26 GZ0 67 GZ0 H27 H27 H 0 1 N N N 18.212 33.185 31.370 -4.126 -0.816 1.938 H27 GZ0 68 # # 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 GZ0 N2 C2 SING N N 1 GZ0 C2 N1 DOUB N N 2 GZ0 C2 N3 SING N N 3 GZ0 N1 C6 SING N N 4 GZ0 "O2'" "C2'" SING N N 5 GZ0 N3 C4 SING N N 6 GZ0 C6 O6 DOUB N N 7 GZ0 C6 C5 SING N N 8 GZ0 C4 C5 DOUB Y N 9 GZ0 C4 N9 SING Y N 10 GZ0 "O3'" "C3'" SING N N 11 GZ0 C5 N7 SING Y N 12 GZ0 "C2'" "C1'" SING N N 13 GZ0 "C2'" "C3'" SING N N 14 GZ0 N9 "C1'" SING N N 15 GZ0 N9 C8 SING Y N 16 GZ0 "C1'" "O4'" SING N N 17 GZ0 "C3'" "C4'" SING N N 18 GZ0 N7 C8 DOUB Y N 19 GZ0 O2B PB DOUB N N 20 GZ0 "O4'" "C4'" SING N N 21 GZ0 "C4'" "C5'" SING N N 22 GZ0 O3A PB SING N N 23 GZ0 O3A PA SING N N 24 GZ0 PB O3B SING N N 25 GZ0 PB O1B SING N N 26 GZ0 "C5'" "O5'" SING N N 27 GZ0 "O5'" PA SING N N 28 GZ0 O31 C31 SING N N 29 GZ0 PA O1A DOUB N N 30 GZ0 PA O2A SING N N 31 GZ0 C11 O1B SING N N 32 GZ0 C11 O51 SING N N 33 GZ0 C11 C21 SING N N 34 GZ0 O21 C21 SING N N 35 GZ0 O51 C51 SING N N 36 GZ0 C21 C31 SING N N 37 GZ0 C31 C41 SING N N 38 GZ0 C51 C41 SING N N 39 GZ0 C51 C61 SING N N 40 GZ0 C41 O41 SING N N 41 GZ0 C71 C61 SING N N 42 GZ0 C71 O71 SING N N 43 GZ0 C61 O6A SING N N 44 GZ0 O3B H1 SING N N 45 GZ0 C11 H2 SING N N 46 GZ0 C21 H3 SING N N 47 GZ0 O21 H4 SING N N 48 GZ0 C31 H5 SING N N 49 GZ0 O31 H6 SING N N 50 GZ0 C41 H7 SING N N 51 GZ0 O41 H8 SING N N 52 GZ0 C51 H9 SING N N 53 GZ0 C61 H10 SING N N 54 GZ0 C71 H11 SING N N 55 GZ0 C71 H12 SING N N 56 GZ0 O71 H13 SING N N 57 GZ0 O6A H14 SING N N 58 GZ0 O2A H15 SING N N 59 GZ0 "C5'" H16 SING N N 60 GZ0 "C5'" H17 SING N N 61 GZ0 "C4'" H18 SING N N 62 GZ0 "C3'" H19 SING N N 63 GZ0 "O3'" H20 SING N N 64 GZ0 "C2'" H21 SING N N 65 GZ0 "O2'" H22 SING N N 66 GZ0 "C1'" H23 SING N N 67 GZ0 N3 H24 SING N N 68 GZ0 N2 H25 SING N N 69 GZ0 N2 H26 SING N N 70 GZ0 C8 H27 SING N N 71 # # 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 GZ0 SMILES ACDLabs 12.01 "OP(OC1OC(C(C(C1O)O)O)C(O)CO)(=O)OP(=O)(O)OCC2C(O)C(C(O2)n3cnc4c3NC(=NC4=O)N)O" GZ0 InChI InChI 1.03 "InChI=1S/C17H27N5O17P2/c18-17-20-13-6(14(30)21-17)19-3-22(13)15-10(28)7(25)5(36-15)2-35-40(31,32)39-41(33,34)38-16-11(29)8(26)9(27)12(37-16)4(24)1-23/h3-5,7-12,15-16,23-29H,1-2H2,(H,31,32)(H,33,34)(H3,18,20,21,30)/t4-,5+,7+,8-,9-,10+,11-,12-,15+,16+/m0/s1" GZ0 InChIKey InChI 1.03 HRUXIQZFNLQZQA-CWXUXUPESA-N GZ0 SMILES_CANONICAL CACTVS 3.385 "NC1=NC(=O)c2ncn([C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[C@H]4O[C@@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2N1" GZ0 SMILES CACTVS 3.385 "NC1=NC(=O)c2ncn([CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[CH]4O[CH]([CH](O)CO)[CH](O)[CH](O)[CH]4O)[CH](O)[CH]3O)c2N1" GZ0 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)O[C@@H]4[C@H]([C@H]([C@@H]([C@@H](O4)[C@H](CO)O)O)O)O)O)O)NC(=NC2=O)N" GZ0 SMILES "OpenEye OEToolkits" 2.0.7 "c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)C(CO)O)O)O)O)O)O)NC(=NC2=O)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 GZ0 "SYSTEMATIC NAME" ACDLabs 12.01 "[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S,5S,6S)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name)" GZ0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{S},5~{S},6~{S})-6-[(1~{S})-1,2-bis(oxidanyl)ethyl]-3,4,5-tris(oxidanyl)oxan-2-yl] 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 GZ0 "Create component" 2020-01-31 RCSB GZ0 "Initial release" 2020-03-25 RCSB ##