data_QUH # _chem_comp.id QUH _chem_comp.name "[[(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{S},5~{S},6~{R})-6-methyl-3,5-bis(oxidanyl)-4-[[(3~{R})-3-oxidanylbutanoyl]amino]oxan-2-yl] hydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H33 N3 O16 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-18 _chem_comp.pdbx_modified_date 2016-07-22 _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 633.434 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QUH _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 5KTD _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 QUH O1 O1L O 0 1 N N N -9.320 16.487 3.365 4.346 2.292 1.309 O1 QUH 1 QUH C1 C1L C 0 1 N N N -9.648 16.460 4.560 5.295 2.625 0.632 C1 QUH 2 QUH C2 C2L C 0 1 N N N -10.754 17.268 5.157 6.109 3.834 1.017 C2 QUH 3 QUH C3 C3L C 0 1 N N R -11.118 18.448 4.299 5.531 4.453 2.292 C3 QUH 4 QUH O2 O3L O 0 1 N N N -10.317 19.589 4.640 4.218 4.951 2.026 O2 QUH 5 QUH C4 C4L C 0 1 N N N -12.541 18.903 4.493 6.428 5.602 2.753 C4 QUH 6 QUH N1 N3Q N 0 1 N N N -9.022 15.635 5.480 5.625 1.912 -0.463 N1 QUH 7 QUH C5 C3Q C 0 1 N N S -8.087 14.582 5.077 4.838 0.734 -0.835 C5 QUH 8 QUH C6 C4Q C 0 1 N N S -6.906 14.518 6.048 4.982 0.475 -2.338 C6 QUH 9 QUH O3 O4Q O 0 1 N N N -6.269 15.816 6.069 4.441 1.578 -3.067 O3 QUH 10 QUH C7 C5Q C 0 1 N N R -5.954 13.442 5.540 4.220 -0.802 -2.703 C7 QUH 11 QUH C8 C6Q C 0 1 N N N -4.694 13.299 6.388 4.409 -1.101 -4.191 C8 QUH 12 QUH O4 O5Q O 0 1 N N N -6.632 12.168 5.496 4.724 -1.893 -1.929 O4 QUH 13 QUH C9 C2Q C 0 1 N N R -8.746 13.233 5.162 5.349 -0.488 -0.065 C9 QUH 14 QUH O5 O2Q O 0 1 N N N -9.948 13.161 4.423 5.154 -0.286 1.336 O5 QUH 15 QUH C10 C1Q C 0 1 N N R -7.827 12.146 4.716 4.573 -1.727 -0.518 C10 QUH 16 QUH O6 O3B O 0 1 N N N -7.569 12.319 3.333 3.188 -1.565 -0.203 O6 QUH 17 QUH P1 PB P 0 1 N N N -6.951 11.154 2.518 2.215 -2.801 0.136 P1 QUH 18 QUH O7 O2B O 0 1 N N N -5.428 11.016 2.675 2.697 -3.505 1.501 O7 QUH 19 QUH O8 O1B O 0 1 N N N -7.442 11.416 1.060 2.263 -3.784 -0.970 O8 QUH 20 QUH O9 O3A O 0 1 N N N -7.690 9.739 2.714 0.707 -2.265 0.311 O9 QUH 21 QUH P2 PA P 0 1 N N N -7.546 8.667 3.904 -0.737 -2.977 0.347 P2 QUH 22 QUH O10 O2A O 0 1 N N N -8.820 8.340 4.517 -0.672 -4.180 1.207 O10 QUH 23 QUH O11 O1A O 0 1 N N N -6.518 9.107 4.939 -1.160 -3.407 -1.146 O11 QUH 24 QUH O12 O5* O 0 1 N N N -7.091 7.377 3.125 -1.827 -1.951 0.940 O12 QUH 25 QUH C11 C5* C 0 1 N N N -7.200 6.054 3.614 -3.184 -2.319 1.195 C11 QUH 26 QUH C12 C4* C 0 1 N N R -6.077 5.287 2.936 -3.943 -1.113 1.752 C12 QUH 27 QUH C13 C3* C 0 1 N N S -4.725 6.014 3.035 -5.378 -1.519 2.153 C13 QUH 28 QUH O13 O3* O 0 1 N N N -3.672 5.030 3.144 -5.456 -1.760 3.559 O13 QUH 29 QUH C14 C2* C 0 1 N N N -4.512 6.679 1.681 -6.238 -0.296 1.765 C14 QUH 30 QUH C15 C1* C 0 1 N N R -5.226 5.708 0.765 -5.220 0.706 1.175 C15 QUH 31 QUH O14 O4* O 0 1 N N N -6.321 5.117 1.534 -4.116 -0.111 0.726 O14 QUH 32 QUH N2 N1 N 0 1 N N N -5.829 6.262 -0.437 -5.811 1.429 0.046 N2 QUH 33 QUH C16 C6 C 0 1 N N N -6.859 7.155 -0.327 -5.954 2.788 0.112 C16 QUH 34 QUH C17 C5 C 0 1 N N N -7.504 7.650 -1.479 -6.498 3.454 -0.928 C17 QUH 35 QUH C18 C5M C 0 1 N N N -8.660 8.625 -1.421 -6.663 4.951 -0.874 C18 QUH 36 QUH C19 C4 C 0 1 N N N -6.984 7.197 -2.736 -6.912 2.728 -2.071 C19 QUH 37 QUH O15 O4 O 0 1 N N N -7.507 7.598 -3.840 -7.405 3.307 -3.022 O15 QUH 38 QUH N3 N3 N 0 1 N N N -5.977 6.327 -2.814 -6.754 1.389 -2.097 N3 QUH 39 QUH C20 C2 C 0 1 N N N -5.419 5.862 -1.699 -6.203 0.751 -1.047 C20 QUH 40 QUH O16 O2 O 0 1 N N N -4.440 5.000 -1.876 -6.067 -0.457 -1.085 O16 QUH 41 QUH H1 H1 H 0 1 N N N -10.434 17.632 6.144 7.142 3.534 1.195 H1 QUH 42 QUH H2 H2 H 0 1 N N N -11.640 16.626 5.272 6.077 4.566 0.211 H2 QUH 43 QUH H3 H3 H 0 1 N N N -10.967 18.184 3.242 5.480 3.695 3.073 H3 QUH 44 QUH H4 H4 H 0 1 N N N -9.397 19.372 4.540 3.789 5.358 2.791 H4 QUH 45 QUH H5 H5 H 0 1 N N N -13.227 18.078 4.250 7.430 5.222 2.956 H5 QUH 46 QUH H6 H6 H 0 1 N N N -12.689 19.207 5.540 6.479 6.360 1.971 H6 QUH 47 QUH H7 H7 H 0 1 N N N -12.746 19.757 3.831 6.016 6.043 3.661 H7 QUH 48 QUH H8 H8 H 0 1 N N N -9.215 15.763 6.453 6.384 2.178 -1.005 H8 QUH 49 QUH H9 H9 H 0 1 N N N -7.719 14.759 4.056 3.789 0.905 -0.592 H9 QUH 50 QUH H10 H10 H 0 1 N N N -7.269 14.247 7.050 6.036 0.355 -2.587 H10 QUH 51 QUH H11 H11 H 0 1 N N N -5.531 15.798 6.667 4.499 1.481 -4.027 H11 QUH 52 QUH H12 H12 H 0 1 N N N -5.646 13.717 4.521 3.159 -0.666 -2.491 H12 QUH 53 QUH H13 H13 H 0 1 N N N -4.168 14.264 6.429 5.469 -1.238 -4.402 H13 QUH 54 QUH H14 H14 H 0 1 N N N -4.971 12.988 7.406 3.866 -2.010 -4.451 H14 QUH 55 QUH H15 H15 H 0 1 N N N -4.035 12.541 5.940 4.025 -0.269 -4.780 H15 QUH 56 QUH H16 H16 H 0 1 N N N -8.979 13.051 6.221 6.410 -0.628 -0.269 H16 QUH 57 QUH H17 H17 H 0 1 N N N -10.535 13.852 4.705 5.455 -1.022 1.885 H17 QUH 58 QUH H18 H18 H 0 1 N N N -8.336 11.183 4.869 4.961 -2.607 -0.005 H18 QUH 59 QUH H19 H19 H 0 1 N N N -5.011 11.116 1.827 2.690 -2.919 2.270 H19 QUH 60 QUH H20 H20 H 0 1 N N N -6.910 9.084 5.804 -1.222 -2.667 -1.765 H20 QUH 61 QUH H21 H21 H 0 1 N N N -8.177 5.623 3.348 -3.652 -2.647 0.267 H21 QUH 62 QUH H22 H22 H 0 1 N N N -7.076 6.035 4.707 -3.209 -3.131 1.922 H22 QUH 63 QUH H23 H23 H 0 1 N N N -5.980 4.304 3.420 -3.414 -0.694 2.608 H23 QUH 64 QUH H24 H24 H 0 1 N N N -4.718 6.746 3.856 -5.694 -2.402 1.597 H24 QUH 65 QUH H25 H25 H 0 1 N N N -3.748 4.575 3.974 -6.336 -2.019 3.866 H25 QUH 66 QUH H26 H26 H 0 1 N N N -3.443 6.756 1.433 -6.979 -0.572 1.015 H26 QUH 67 QUH H27 H27 H 0 1 N N N -4.970 7.679 1.646 -6.723 0.125 2.645 H27 QUH 68 QUH H28 H28 H 0 1 N N N -4.518 4.915 0.481 -4.887 1.405 1.942 H28 QUH 69 QUH H29 H29 H 0 1 N N N -7.181 7.484 0.650 -5.633 3.325 0.992 H29 QUH 70 QUH H30 H30 H 0 1 N N N -8.904 8.843 -0.371 -5.769 5.430 -1.275 H30 QUH 71 QUH H31 H31 H 0 1 N N N -8.379 9.557 -1.933 -7.529 5.243 -1.469 H31 QUH 72 QUH H32 H32 H 0 1 N N N -9.537 8.184 -1.917 -6.810 5.264 0.160 H32 QUH 73 QUH H33 H33 H 0 1 N N N -5.642 6.025 -3.707 -7.035 0.885 -2.876 H33 QUH 74 # 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 QUH O15 C19 DOUB N N 1 QUH N3 C19 SING N N 2 QUH N3 C20 SING N N 3 QUH C19 C17 SING N N 4 QUH O16 C20 DOUB N N 5 QUH C20 N2 SING N N 6 QUH C17 C18 SING N N 7 QUH C17 C16 DOUB N N 8 QUH N2 C16 SING N N 9 QUH N2 C15 SING N N 10 QUH C15 O14 SING N N 11 QUH C15 C14 SING N N 12 QUH O8 P1 DOUB N N 13 QUH O14 C12 SING N N 14 QUH C14 C13 SING N N 15 QUH P1 O7 SING N N 16 QUH P1 O9 SING N N 17 QUH P1 O6 SING N N 18 QUH O9 P2 SING N N 19 QUH C12 C13 SING N N 20 QUH C12 C11 SING N N 21 QUH C13 O13 SING N N 22 QUH O12 C11 SING N N 23 QUH O12 P2 SING N N 24 QUH O6 C10 SING N N 25 QUH O1 C1 DOUB N N 26 QUH P2 O10 DOUB N N 27 QUH P2 O11 SING N N 28 QUH C3 C4 SING N N 29 QUH C3 O2 SING N N 30 QUH C3 C2 SING N N 31 QUH O5 C9 SING N N 32 QUH C1 C2 SING N N 33 QUH C1 N1 SING N N 34 QUH C10 C9 SING N N 35 QUH C10 O4 SING N N 36 QUH C5 C9 SING N N 37 QUH C5 N1 SING N N 38 QUH C5 C6 SING N N 39 QUH O4 C7 SING N N 40 QUH C7 C6 SING N N 41 QUH C7 C8 SING N N 42 QUH C6 O3 SING N N 43 QUH C2 H1 SING N N 44 QUH C2 H2 SING N N 45 QUH C3 H3 SING N N 46 QUH O2 H4 SING N N 47 QUH C4 H5 SING N N 48 QUH C4 H6 SING N N 49 QUH C4 H7 SING N N 50 QUH N1 H8 SING N N 51 QUH C5 H9 SING N N 52 QUH C6 H10 SING N N 53 QUH O3 H11 SING N N 54 QUH C7 H12 SING N N 55 QUH C8 H13 SING N N 56 QUH C8 H14 SING N N 57 QUH C8 H15 SING N N 58 QUH C9 H16 SING N N 59 QUH O5 H17 SING N N 60 QUH C10 H18 SING N N 61 QUH O7 H19 SING N N 62 QUH O11 H20 SING N N 63 QUH C11 H21 SING N N 64 QUH C11 H22 SING N N 65 QUH C12 H23 SING N N 66 QUH C13 H24 SING N N 67 QUH O13 H25 SING N N 68 QUH C14 H26 SING N N 69 QUH C14 H27 SING N N 70 QUH C15 H28 SING N N 71 QUH C16 H29 SING N N 72 QUH C18 H30 SING N N 73 QUH C18 H31 SING N N 74 QUH C18 H32 SING N N 75 QUH N3 H33 SING N N 76 # 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 QUH InChI InChI 1.03 ;InChI=1S/C20H33N3O16P2/c1-8-6-23(20(30)22-18(8)29)14-5-11(25)12(37-14)7-35-40(31,32)39-41(33,34)38-19-17(28)15(16(27)10(3)36-19)21-13(26)4-9(2)24/h6,9-12,14-17,19,24-25,27-28H,4-5,7H2,1-3H3,(H,21,26)(H,31,32)(H,33,34)(H,22,29,30)/t9-,10-,11+,12-,14-,15+,16-,17-,19-/m1/s1 ; QUH InChIKey InChI 1.03 SFDGKYQEVYNQBU-VTFQMSFESA-N QUH SMILES_CANONICAL CACTVS 3.385 "C[C@@H](O)CC(=O)N[C@H]1[C@H](O)[C@@H](C)O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@@H]1O" QUH SMILES CACTVS 3.385 "C[CH](O)CC(=O)N[CH]1[CH](O)[CH](C)O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH](C[CH]2O)N3C=C(C)C(=O)NC3=O)[CH]1O" QUH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "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[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)NC(=O)C[C@@H](C)O)O" QUH SMILES "OpenEye OEToolkits" 2.0.5 "CC1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(CC(O2)N3C=C(C(=O)NC3=O)C)O)O)NC(=O)CC(C)O)O" # 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 QUH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "[[(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{S},5~{S},6~{R})-6-methyl-3,5-bis(oxidanyl)-4-[[(3~{R})-3-oxidanylbutanoyl]amino]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 QUH "Create component" 2016-07-18 RCSB QUH "Initial release" 2016-07-27 RCSB #