data_DUQ # _chem_comp.id DUQ _chem_comp.name "(2S)-2-[(2,4-dioxopyrimidin-1-yl)methyl]-N-(2-hydroxyethyl)-4-trityloxy-butanamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H31 N3 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "5'-TRITYLATED DEOXYURIDINE ANALOGUE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-02-04 _chem_comp.pdbx_modified_date 2020-06-17 _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 513.584 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DUQ _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 2Y8C _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 DUQ O4 O4 O 0 1 N N N 16.800 24.598 -0.723 -7.886 0.425 0.652 O4 DUQ 1 DUQ C4 C4 C 0 1 N N N 17.269 23.560 -0.223 -6.797 0.692 0.177 C4 DUQ 2 DUQ N3 N3 N 0 1 N N N 18.597 23.375 -0.298 -6.011 1.621 0.757 N3 DUQ 3 DUQ C2 C2 C 0 1 N N N 19.161 22.255 0.188 -4.808 1.916 0.231 C2 DUQ 4 DUQ O2 O2 O 0 1 N N N 20.416 22.081 0.126 -4.109 2.756 0.766 O2 DUQ 5 DUQ C5 C5 C 0 1 N N N 16.419 22.619 0.373 -6.343 0.027 -0.987 C5 DUQ 6 DUQ C6 C6 C 0 1 N N N 17.006 21.454 0.890 -5.132 0.343 -1.494 C6 DUQ 7 DUQ N1 N1 N 0 1 N N N 18.345 21.288 0.794 -4.367 1.295 -0.878 N1 DUQ 8 DUQ "C1'" "C1'" C 0 1 N N N 18.989 20.059 1.263 -3.053 1.638 -1.428 "C1'" DUQ 9 DUQ C1 C1 C 0 1 N N S 18.998 19.031 0.077 -1.970 0.844 -0.693 C1 DUQ 10 DUQ C38 C38 C 0 1 N N N 19.180 17.645 0.666 -2.155 -0.627 -0.964 C38 DUQ 11 DUQ N34 N34 N 0 1 N N N 20.071 16.842 0.083 -1.923 -1.526 0.012 N34 DUQ 12 DUQ C39 C39 C 0 1 N N N 20.423 15.475 0.469 -1.997 -2.960 -0.280 C39 DUQ 13 DUQ C40 C40 C 0 1 N N N 21.069 14.940 -0.796 -1.819 -3.754 1.016 C40 DUQ 14 DUQ O37 O37 O 0 1 N N N 19.975 14.472 -1.595 -2.901 -3.466 1.904 O37 DUQ 15 DUQ O38 O38 O 0 1 N N N 18.532 17.312 1.647 -2.512 -1.001 -2.061 O38 DUQ 16 DUQ "C4'" "C4'" C 0 1 N N N 17.710 18.972 -0.771 -0.591 1.285 -1.188 "C4'" DUQ 17 DUQ "C5'" "C5'" C 0 1 N N N 17.526 17.796 -1.785 0.493 0.577 -0.373 "C5'" DUQ 18 DUQ O1 O1 O 0 1 N N N 18.674 17.628 -2.656 1.777 1.080 -0.749 O1 DUQ 19 DUQ C17 C17 C 0 1 N N N 18.661 18.124 -4.023 2.871 0.410 -0.120 C17 DUQ 20 DUQ C30 C30 C 0 1 Y N N 18.168 19.582 -3.953 2.841 0.682 1.362 C30 DUQ 21 DUQ C31 C31 C 0 1 Y N N 16.836 19.944 -4.281 2.166 1.785 1.849 C31 DUQ 22 DUQ C32 C32 C 0 1 Y N N 16.389 21.267 -4.155 2.139 2.035 3.208 C32 DUQ 23 DUQ C33 C33 C 0 1 Y N N 17.271 22.268 -3.699 2.787 1.181 4.080 C33 DUQ 24 DUQ C34 C34 C 0 1 Y N N 18.595 21.925 -3.384 3.461 0.076 3.594 C34 DUQ 25 DUQ C35 C35 C 0 1 Y N N 19.023 20.586 -3.499 3.485 -0.176 2.235 C35 DUQ 26 DUQ C24 C24 C 0 1 Y N N 20.061 17.948 -4.585 2.757 -1.074 -0.361 C24 DUQ 27 DUQ C25 C25 C 0 1 Y N N 20.507 18.601 -5.750 1.975 -1.851 0.473 C25 DUQ 28 DUQ C26 C26 C 0 1 Y N N 21.816 18.400 -6.210 1.871 -3.212 0.252 C26 DUQ 29 DUQ C27 C27 C 0 1 Y N N 22.704 17.526 -5.545 2.547 -3.795 -0.803 C27 DUQ 30 DUQ C28 C28 C 0 1 Y N N 22.268 16.852 -4.397 3.328 -3.017 -1.638 C28 DUQ 31 DUQ C29 C29 C 0 1 Y N N 20.957 17.069 -3.924 3.429 -1.656 -1.419 C29 DUQ 32 DUQ C18 C18 C 0 1 Y N N 17.810 17.208 -4.864 4.168 0.914 -0.698 C18 DUQ 33 DUQ C19 C19 C 0 1 Y N N 17.342 17.590 -6.120 4.174 1.573 -1.913 C19 DUQ 34 DUQ C20 C20 C 0 1 Y N N 16.590 16.700 -6.866 5.364 2.035 -2.443 C20 DUQ 35 DUQ C21 C21 C 0 1 Y N N 16.263 15.446 -6.369 6.548 1.840 -1.758 C21 DUQ 36 DUQ C22 C22 C 0 1 Y N N 16.699 15.048 -5.111 6.542 1.182 -0.542 C22 DUQ 37 DUQ C23 C23 C 0 1 Y N N 17.487 15.924 -4.374 5.352 0.723 -0.010 C23 DUQ 38 DUQ H3 H3 H 0 1 N N N 19.172 24.077 -0.719 -6.314 2.079 1.557 H3 DUQ 39 DUQ H5 H5 H 0 1 N N N 15.353 22.784 0.432 -6.957 -0.723 -1.464 H5 DUQ 40 DUQ H6 H6 H 0 1 N N N 16.395 20.698 1.360 -4.769 -0.154 -2.382 H6 DUQ 41 DUQ "H1'1" "H1'1" H 0 0 N N N 20.020 20.274 1.581 -3.027 1.391 -2.489 "H1'1" DUQ 42 DUQ "H1'2" "H1'2" H 0 0 N N N 18.440 19.645 2.121 -2.872 2.705 -1.298 "H1'2" DUQ 43 DUQ H1 H1 H 0 1 N N N 19.807 19.364 -0.590 -2.048 1.029 0.378 H1 DUQ 44 DUQ "H4'1" "H4'1" H 0 0 N N N 16.873 18.905 -0.061 -0.482 1.024 -2.241 "H4'1" DUQ 45 DUQ "H4'2" "H4'2" H 0 0 N N N 17.761 19.870 -1.404 -0.490 2.363 -1.068 "H4'2" DUQ 46 DUQ H34 H34 H 0 1 N N N 20.554 17.217 -0.708 -1.708 -1.224 0.909 H34 DUQ 47 DUQ H391 H391 H 0 0 N N N 21.114 15.454 1.324 -2.968 -3.192 -0.718 H391 DUQ 48 DUQ H392 H392 H 0 0 N N N 19.562 14.880 0.807 -1.208 -3.229 -0.982 H392 DUQ 49 DUQ H401 H401 H 0 0 N N N 21.630 15.729 -1.318 -1.808 -4.820 0.790 H401 DUQ 50 DUQ H402 H402 H 0 0 N N N 21.797 14.143 -0.583 -0.877 -3.473 1.488 H402 DUQ 51 DUQ H37 H37 H 0 1 N N N 19.205 14.368 -1.049 -2.853 -3.936 2.747 H37 DUQ 52 DUQ "H5'1" "H5'1" H 0 0 N N N 17.381 16.865 -1.217 0.328 0.761 0.688 "H5'1" DUQ 53 DUQ "H5'2" "H5'2" H 0 0 N N N 16.657 18.031 -2.417 0.452 -0.495 -0.567 "H5'2" DUQ 54 DUQ H31 H31 H 0 1 N N N 16.153 19.186 -4.635 1.660 2.453 1.167 H31 DUQ 55 DUQ H35 H35 H 0 1 N N N 20.037 20.332 -3.229 4.009 -1.040 1.855 H35 DUQ 56 DUQ H32 H32 H 0 1 N N N 15.370 21.519 -4.407 1.612 2.897 3.588 H32 DUQ 57 DUQ H33 H33 H 0 1 N N N 16.931 23.288 -3.593 2.766 1.376 5.142 H33 DUQ 58 DUQ HA HA H 0 1 N N N 19.286 22.686 -3.054 3.968 -0.591 4.275 HA DUQ 59 DUQ H25 H25 H 0 1 N N N 19.840 19.257 -6.290 1.447 -1.396 1.298 H25 DUQ 60 DUQ H29 H29 H 0 1 N N N 20.627 16.552 -3.035 4.036 -1.048 -2.074 H29 DUQ 61 DUQ H26 H26 H 0 1 N N N 22.153 18.925 -7.092 1.261 -3.820 0.904 H26 DUQ 62 DUQ H27 H27 H 0 1 N N N 23.707 17.379 -5.917 2.466 -4.858 -0.975 H27 DUQ 63 DUQ H28 H28 H 0 1 N N N 22.929 16.173 -3.879 3.857 -3.473 -2.462 H28 DUQ 64 DUQ H19 H19 H 0 1 N N N 17.565 18.573 -6.508 3.248 1.725 -2.449 H19 DUQ 65 DUQ H23 H23 H 0 1 N N N 17.859 15.617 -3.408 5.347 0.212 0.942 H23 DUQ 66 DUQ H20 H20 H 0 1 N N N 16.252 16.986 -7.851 5.368 2.549 -3.393 H20 DUQ 67 DUQ H21 H21 H 0 1 N N N 15.664 14.773 -6.965 7.477 2.201 -2.172 H21 DUQ 68 DUQ H22 H22 H 0 1 N N N 16.431 14.080 -4.715 7.467 1.029 -0.006 H22 DUQ 69 # # 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 DUQ O4 C4 DOUB N N 1 DUQ C4 N3 SING N N 2 DUQ C4 C5 SING N N 3 DUQ N3 C2 SING N N 4 DUQ C2 O2 DOUB N N 5 DUQ C2 N1 SING N N 6 DUQ C5 C6 DOUB N N 7 DUQ C6 N1 SING N N 8 DUQ N1 "C1'" SING N N 9 DUQ "C1'" C1 SING N N 10 DUQ C1 C38 SING N N 11 DUQ C1 "C4'" SING N N 12 DUQ C38 N34 SING N N 13 DUQ C38 O38 DOUB N N 14 DUQ N34 C39 SING N N 15 DUQ C39 C40 SING N N 16 DUQ C40 O37 SING N N 17 DUQ "C4'" "C5'" SING N N 18 DUQ "C5'" O1 SING N N 19 DUQ O1 C17 SING N N 20 DUQ C17 C30 SING N N 21 DUQ C17 C24 SING N N 22 DUQ C17 C18 SING N N 23 DUQ C30 C31 SING Y N 24 DUQ C30 C35 DOUB Y N 25 DUQ C31 C32 DOUB Y N 26 DUQ C32 C33 SING Y N 27 DUQ C33 C34 DOUB Y N 28 DUQ C34 C35 SING Y N 29 DUQ C24 C25 SING Y N 30 DUQ C24 C29 DOUB Y N 31 DUQ C25 C26 DOUB Y N 32 DUQ C26 C27 SING Y N 33 DUQ C27 C28 DOUB Y N 34 DUQ C28 C29 SING Y N 35 DUQ C18 C19 SING Y N 36 DUQ C18 C23 DOUB Y N 37 DUQ C19 C20 DOUB Y N 38 DUQ C20 C21 SING Y N 39 DUQ C21 C22 DOUB Y N 40 DUQ C22 C23 SING Y N 41 DUQ N3 H3 SING N N 42 DUQ C5 H5 SING N N 43 DUQ C6 H6 SING N N 44 DUQ "C1'" "H1'1" SING N N 45 DUQ "C1'" "H1'2" SING N N 46 DUQ C1 H1 SING N N 47 DUQ "C4'" "H4'1" SING N N 48 DUQ "C4'" "H4'2" SING N N 49 DUQ N34 H34 SING N N 50 DUQ C39 H391 SING N N 51 DUQ C39 H392 SING N N 52 DUQ C40 H401 SING N N 53 DUQ C40 H402 SING N N 54 DUQ O37 H37 SING N N 55 DUQ "C5'" "H5'1" SING N N 56 DUQ "C5'" "H5'2" SING N N 57 DUQ C31 H31 SING N N 58 DUQ C35 H35 SING N N 59 DUQ C32 H32 SING N N 60 DUQ C33 H33 SING N N 61 DUQ C34 HA SING N N 62 DUQ C25 H25 SING N N 63 DUQ C29 H29 SING N N 64 DUQ C26 H26 SING N N 65 DUQ C27 H27 SING N N 66 DUQ C28 H28 SING N N 67 DUQ C19 H19 SING N N 68 DUQ C23 H23 SING N N 69 DUQ C20 H20 SING N N 70 DUQ C21 H21 SING N N 71 DUQ C22 H22 SING N N 72 # # 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 DUQ SMILES_CANONICAL CACTVS 3.352 "OCCNC(=O)[C@@H](CCOC(c1ccccc1)(c2ccccc2)c3ccccc3)CN4C=CC(=O)NC4=O" DUQ SMILES CACTVS 3.352 "OCCNC(=O)[CH](CCOC(c1ccccc1)(c2ccccc2)c3ccccc3)CN4C=CC(=O)NC4=O" DUQ SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1ccc(cc1)C(c2ccccc2)(c3ccccc3)OCC[C@@H](CN4C=CC(=O)NC4=O)C(=O)NCCO" DUQ SMILES "OpenEye OEToolkits" 1.6.1 "c1ccc(cc1)C(c2ccccc2)(c3ccccc3)OCCC(CN4C=CC(=O)NC4=O)C(=O)NCCO" DUQ InChI InChI 1.03 "InChI=1S/C30H31N3O5/c34-20-18-31-28(36)23(22-33-19-16-27(35)32-29(33)37)17-21-38-30(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-16,19,23,34H,17-18,20-22H2,(H,31,36)(H,32,35,37)/t23-/m0/s1" DUQ InChIKey InChI 1.03 POOIRAMVDDLAIT-QHCPKHFHSA-N # _pdbx_chem_comp_identifier.comp_id DUQ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.6.1 _pdbx_chem_comp_identifier.identifier "(2S)-2-[(2,4-dioxopyrimidin-1-yl)methyl]-N-(2-hydroxyethyl)-4-trityloxy-butanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DUQ "Create component" 2011-02-04 EBI DUQ "Modify aromatic_flag" 2011-06-04 RCSB DUQ "Modify descriptor" 2011-06-04 RCSB DUQ "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id DUQ _pdbx_chem_comp_synonyms.name "5'-TRITYLATED DEOXYURIDINE ANALOGUE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##