data_C06 # _chem_comp.id C06 _chem_comp.name "[[(2S,3R,4S,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2S,3S,4S,5R,6R)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl] hydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H25 N5 O15 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-02 _chem_comp.pdbx_modified_date 2019-06-21 _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 589.342 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C06 _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 5ZOI _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 C06 O3 O1 O 0 1 N N N 3.572 -22.653 6.217 -4.438 2.508 0.418 O3 C06 1 C06 C4 C1 C 0 1 N N S 1.917 -25.999 8.869 -6.227 -0.908 -1.325 C4 C06 2 C06 C5 C2 C 0 1 N N S 2.924 -25.268 7.979 -5.697 -0.320 -0.014 C5 C06 3 C06 O4 O2 O 0 1 N N N 5.599 -23.656 7.564 -2.147 1.498 0.099 O4 C06 4 C06 C6 C3 C 0 1 N N N 8.724 -25.253 9.408 1.569 2.943 -0.053 C6 C06 5 C06 N1 N1 N 0 1 Y N N 14.603 -28.888 9.670 4.645 -2.380 -1.223 N1 C06 6 C06 C7 C4 C 0 1 N N S 9.937 -25.885 8.720 2.772 2.137 -0.549 C7 C06 7 C06 C8 C5 C 0 1 N N R 10.725 -24.924 7.816 4.061 2.994 -0.474 C8 C06 8 C06 N2 N2 N 0 1 N N N 11.650 -28.865 7.788 6.908 -1.079 1.078 N2 C06 9 C06 C9 C6 C 0 1 N N S 12.119 -25.520 7.832 5.145 1.887 -0.372 C9 C06 10 C06 O5 O3 O 0 1 N N N 5.619 -25.031 9.682 -1.037 3.141 1.661 O5 C06 11 C06 C10 C7 C 0 1 N N R 12.226 -26.122 9.231 4.423 0.795 0.447 C10 C06 12 C06 O6 O4 O 0 1 N N N 6.737 -22.767 9.764 -1.496 3.918 -0.697 O6 C06 13 C06 C11 C8 C 0 1 Y N N 14.173 -27.619 9.892 4.048 -1.250 -0.984 C11 C06 14 C06 C12 C9 C 0 1 Y N N 13.712 -29.490 8.864 5.780 -2.453 -0.485 C12 C06 15 C06 N3 N3 N 0 1 N N N 12.480 -31.079 7.451 7.818 -3.159 0.510 N3 C06 16 C06 C13 C10 C 0 1 Y N N 12.674 -28.501 8.586 5.870 -1.269 0.256 C13 C06 17 C06 O7 O5 O 0 1 N N N 7.798 -24.774 8.432 0.384 2.154 -0.177 O7 C06 18 C06 C14 C11 C 0 1 N N N 11.513 -30.108 7.212 7.850 -1.987 1.204 C14 C06 19 C06 O8 O6 O 0 1 N N N 10.886 -26.355 9.687 3.014 1.018 0.318 O8 C06 20 C06 C15 C12 C 0 1 N N N 13.573 -30.829 8.250 6.800 -3.422 -0.340 C15 C06 21 C06 N4 N4 N 0 1 N N N 10.383 -30.338 6.398 8.896 -1.747 2.059 N4 C06 22 C06 N N5 N 0 1 Y N N 13.014 -27.388 9.240 4.767 -0.529 -0.076 N C06 23 C06 C C13 C 0 1 N N N 1.279 -26.116 4.700 -7.122 -2.752 2.427 C C06 24 C06 O O7 O 0 1 N N N 2.441 -25.177 6.632 -5.798 -1.299 1.021 O C06 25 C06 P P1 P 0 1 N N N 4.155 -22.953 7.687 -3.650 1.273 0.629 P C06 26 C06 P1 P2 P 0 1 N N N 6.419 -24.077 8.884 -1.073 2.688 0.252 P1 C06 27 C06 C1 C14 C 0 1 N N R 1.552 -26.223 6.203 -7.134 -1.731 1.288 C1 C06 28 C06 O1 O8 O 0 1 N N N 3.161 -23.950 8.470 -4.329 0.058 -0.181 O1 C06 29 C06 C2 C15 C 0 1 N N R 0.242 -26.134 6.988 -7.722 -2.375 0.030 C2 C06 30 C06 O2 O9 O 0 1 N N N 4.282 -21.686 8.440 -3.618 0.919 2.199 O2 C06 31 C06 C3 C16 C 0 1 N N S 0.484 -25.670 8.430 -7.675 -1.365 -1.122 C3 C06 32 C06 O9 O10 O 0 1 N N N 14.509 -31.640 8.532 6.762 -4.467 -0.966 O9 C06 33 C06 O10 O11 O 0 1 N N N 12.262 -26.509 6.803 5.497 1.400 -1.668 O10 C06 34 C06 O11 O12 O 0 1 N N N 10.220 -24.775 6.475 4.231 3.774 -1.659 O11 C06 35 C06 O12 O13 O 0 1 N N N 2.140 -25.691 10.261 -5.422 -2.025 -1.707 O12 C06 36 C06 O13 O14 O 0 1 N N N 0.214 -24.266 8.610 -8.154 -1.983 -2.319 O13 C06 37 C06 O14 O15 O 0 1 N N N -0.730 -25.313 6.312 -6.957 -3.531 -0.317 O14 C06 38 C06 H1 H1 H 0 1 N N N 2.067 -27.079 8.721 -6.191 -0.148 -2.106 H1 C06 39 C06 H2 H2 H 0 1 N N N 3.865 -25.837 7.990 -6.286 0.557 0.256 H2 C06 40 C06 H3 H3 H 0 1 N N N 9.058 -24.413 10.035 1.719 3.212 0.993 H3 C06 41 C06 H4 H4 H 0 1 N N N 8.230 -26.007 10.038 1.467 3.849 -0.650 H4 C06 42 C06 H5 H5 H 0 1 N N N 9.587 -26.728 8.106 2.602 1.795 -1.570 H5 C06 43 C06 H6 H6 H 0 1 N N N 10.760 -23.940 8.307 4.061 3.626 0.414 H6 C06 44 C06 H7 H7 H 0 1 N N N 12.866 -24.721 7.716 6.024 2.252 0.159 H7 C06 45 C06 H8 H8 H 0 1 N N N 12.719 -25.390 9.888 4.715 0.866 1.495 H8 C06 46 C06 H9 H9 H 0 1 N N N 6.348 -22.862 10.626 -1.540 3.693 -1.636 H9 C06 47 C06 H10 H10 H 0 1 N N N 14.688 -26.894 10.506 3.121 -0.929 -1.437 H10 C06 48 C06 H11 H11 H 0 1 N N N 12.379 -31.981 7.032 8.529 -3.808 0.625 H11 C06 49 C06 H12 H12 H 0 1 N N N 9.713 -29.609 6.255 9.599 -2.408 2.163 H12 C06 50 C06 H13 H13 H 0 1 N N N 10.252 -31.229 5.964 8.933 -0.918 2.560 H13 C06 51 C06 H14 H14 H 0 1 N N N 0.598 -26.923 4.392 -6.703 -2.293 3.322 H14 C06 52 C06 H15 H15 H 0 1 N N N 0.816 -25.143 4.480 -8.141 -3.081 2.631 H15 C06 53 C06 H16 H16 H 0 1 N N N 2.226 -26.205 4.148 -6.515 -3.610 2.139 H16 C06 54 C06 H17 H17 H 0 1 N N N 2.011 -27.203 6.403 -7.742 -0.873 1.576 H17 C06 55 C06 H18 H18 H 0 1 N N N -0.162 -27.155 7.048 -8.756 -2.665 0.219 H18 C06 56 C06 H19 H19 H 0 1 N N N 3.992 -20.963 7.896 -3.118 0.119 2.412 H19 C06 57 C06 H20 H20 H 0 1 N N N -0.197 -26.242 9.077 -8.300 -0.506 -0.880 H20 C06 58 C06 H21 H21 H 0 1 N N N 13.140 -26.870 6.830 5.874 2.072 -2.252 H21 C06 59 C06 H22 H22 H 0 1 N N N 9.348 -24.400 6.504 5.075 4.243 -1.703 H22 C06 60 C06 H23 H23 H 0 1 N N N 1.505 -26.155 10.794 -4.491 -1.808 -1.851 H23 C06 61 C06 H24 H24 H 0 1 N N N 0.377 -24.025 9.514 -8.153 -1.400 -3.090 H24 C06 62 C06 H25 H25 H 0 1 N N N -1.529 -25.280 6.825 -6.939 -4.211 0.370 H25 C06 63 # # 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 C06 C C1 SING N N 1 C06 C1 O SING N N 2 C06 C1 C2 SING N N 3 C06 O3 P DOUB N N 4 C06 O14 C2 SING N N 5 C06 N4 C14 SING N N 6 C06 O11 C8 SING N N 7 C06 O C5 SING N N 8 C06 O10 C9 SING N N 9 C06 C2 C3 SING N N 10 C06 C14 N3 SING N N 11 C06 C14 N2 DOUB N N 12 C06 N3 C15 SING N N 13 C06 O4 P SING N N 14 C06 O4 P1 SING N N 15 C06 P O2 SING N N 16 C06 P O1 SING N N 17 C06 N2 C13 SING N N 18 C06 C8 C9 SING N N 19 C06 C8 C7 SING N N 20 C06 C9 C10 SING N N 21 C06 C5 O1 SING N N 22 C06 C5 C4 SING N N 23 C06 C15 O9 DOUB N N 24 C06 C15 C12 SING N N 25 C06 C3 O13 SING N N 26 C06 C3 C4 SING N N 27 C06 O7 P1 SING N N 28 C06 O7 C6 SING N N 29 C06 C13 C12 DOUB Y N 30 C06 C13 N SING Y N 31 C06 C7 C6 SING N N 32 C06 C7 O8 SING N N 33 C06 C12 N1 SING Y N 34 C06 C4 O12 SING N N 35 C06 P1 O5 DOUB N N 36 C06 P1 O6 SING N N 37 C06 C10 N SING N N 38 C06 C10 O8 SING N N 39 C06 N C11 SING Y N 40 C06 N1 C11 DOUB Y N 41 C06 C4 H1 SING N N 42 C06 C5 H2 SING N N 43 C06 C6 H3 SING N N 44 C06 C6 H4 SING N N 45 C06 C7 H5 SING N N 46 C06 C8 H6 SING N N 47 C06 C9 H7 SING N N 48 C06 C10 H8 SING N N 49 C06 O6 H9 SING N N 50 C06 C11 H10 SING N N 51 C06 N3 H11 SING N N 52 C06 N4 H12 SING N N 53 C06 N4 H13 SING N N 54 C06 C H14 SING N N 55 C06 C H15 SING N N 56 C06 C H16 SING N N 57 C06 C1 H17 SING N N 58 C06 C2 H18 SING N N 59 C06 O2 H19 SING N N 60 C06 C3 H20 SING N N 61 C06 O10 H21 SING N N 62 C06 O11 H22 SING N N 63 C06 O12 H23 SING N N 64 C06 O13 H24 SING N N 65 C06 O14 H25 SING N N 66 # # 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 C06 InChI InChI 1.03 "InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5+,7+,8+,9+,10+,11+,14-,15+/m1/s1" C06 InChIKey InChI 1.03 LQEBEXMHBLQMDB-STHOTVMKSA-N C06 SMILES_CANONICAL CACTVS 3.385 "C[C@H]1O[C@@H](O[P](O)(=O)O[P](O)(=O)OC[C@@H]2O[C@H]([C@@H](O)[C@H]2O)n3cnc4C(=O)NC(=Nc34)N)[C@@H](O)[C@@H](O)[C@H]1O" C06 SMILES CACTVS 3.385 "C[CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4C(=O)NC(=Nc34)N)[CH](O)[CH](O)[CH]1O" C06 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H]1[C@@H]([C@@H]([C@@H]([C@@H](O1)OP(=O)(O)OP(=O)(O)OC[C@H]2[C@@H]([C@@H]([C@@H](O2)n3cnc4c3N=C(NC4=O)N)O)O)O)O)O" C06 SMILES "OpenEye OEToolkits" 2.0.6 "CC1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3N=C(NC4=O)N)O)O)O)O)O" # _pdbx_chem_comp_identifier.comp_id C06 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "[[(2~{S},3~{R},4~{S},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{S},3~{S},4~{S},5~{R},6~{R})-6-methyl-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 C06 "Create component" 2019-04-02 PDBJ C06 "Initial release" 2019-06-26 RCSB ##