data_0EY # _chem_comp.id 0EY _chem_comp.name "1-{[1-(alpha-L-arabinofuranosyl)-1H-1,2,3-triazol-4-yl]methyl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H15 N5 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-08-10 _chem_comp.pdbx_modified_date 2012-11-16 _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 325.277 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0EY _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 4G8V _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 0EY C4 C4 C 0 1 N N N 34.603 -4.422 12.323 4.951 -1.222 0.093 C4 DRG 1 0EY C5 C5 C 0 1 N N N 35.587 -4.255 13.268 4.520 -0.982 -1.234 C5 DRG 2 0EY C6 C6 C 0 1 N N N 36.263 -3.050 13.283 3.648 0.021 -1.471 C6 DRG 3 0EY C7 C7 C 0 1 N N N 36.784 -0.906 12.522 2.250 1.874 -0.686 C7 DRG 4 0EY C8 C8 C 0 1 Y N N 36.432 0.544 12.531 0.841 1.349 -0.584 C8 DRG 5 0EY C9 C9 C 0 1 Y N N 36.452 1.355 13.694 0.038 1.390 0.505 C9 DRG 6 0EY N1 N1 N 0 1 N N N 35.933 -2.100 12.432 3.196 0.786 -0.430 N1 DRG 7 0EY N3 N3 N 0 1 N N N 34.322 -3.438 11.442 4.482 -0.446 1.091 N3 DRG 8 0EY O2 O2 O 0 1 N N N 34.670 -1.343 10.622 3.200 1.240 1.737 O2 DRG 9 0EY C2 C2 C 0 1 N N N 34.969 -2.290 11.468 3.613 0.548 0.827 C2 DRG 10 0EY O4 O4 O 0 1 N N N 33.927 -5.592 12.289 5.733 -2.125 0.331 O4 DRG 11 0EY N5 N5 N 0 1 Y N N 36.176 1.408 11.476 0.136 0.755 -1.554 N5 DRG 12 0EY N6 N6 N 0 1 Y N N 36.009 2.616 11.960 -1.025 0.445 -1.094 N6 DRG 13 0EY N7 N7 N 0 1 Y N N 36.119 2.626 13.256 -1.126 0.808 0.137 N7 DRG 14 0EY "C1'" "C1'" C 0 1 N N R 36.081 3.701 14.199 -2.301 0.622 0.992 "C1'" DRG 15 0EY "O4'" "O4'" O 0 1 N N N 35.961 4.983 13.673 -2.612 -0.783 1.121 "O4'" DRG 16 0EY "C4'" "C4'" C 0 1 N N S 37.235 5.349 13.077 -3.286 -1.137 -0.107 "C4'" DRG 17 0EY "C5'" "C5'" C 0 1 N N N 37.437 6.839 13.162 -4.108 -2.413 0.086 "C5'" DRG 18 0EY "O5'" "O5'" O 0 1 N N N 38.659 7.220 12.547 -3.229 -3.515 0.321 "O5'" DRG 19 0EY "C3'" "C3'" C 0 1 N N R 38.286 4.485 13.783 -4.214 0.060 -0.408 "C3'" DRG 20 0EY "O3'" "O3'" O 0 1 N N N 39.084 3.742 12.876 -4.265 0.313 -1.813 "O3'" DRG 21 0EY "C2'" "C2'" C 0 1 N N R 37.488 3.609 14.766 -3.551 1.244 0.332 "C2'" DRG 22 0EY "O2'" "O2'" O 0 1 N N N 37.496 4.174 16.069 -4.433 1.770 1.326 "O2'" DRG 23 0EY H1 H1 H 0 1 N N N 35.823 -5.038 13.974 4.884 -1.594 -2.047 H1 DRG 24 0EY H2 H2 H 0 1 N N N 37.061 -2.887 13.992 3.308 0.219 -2.477 H2 DRG 25 0EY H3 H3 H 0 1 N N N 37.341 -1.049 13.460 2.417 2.273 -1.687 H3 DRG 26 0EY H4 H4 H 0 1 N N N 37.471 -1.006 11.669 2.397 2.665 0.050 H4 DRG 27 0EY H5 H5 H 0 1 N N N 36.678 1.048 14.704 0.279 1.805 1.472 H5 DRG 28 0EY H6 H6 H 0 1 N N N 33.609 -3.583 10.756 4.772 -0.604 2.003 H6 DRG 29 0EY H7 H7 H 0 1 N N N 35.343 3.511 14.992 -2.129 1.066 1.973 H7 DRG 30 0EY H8 H8 H 0 1 N N N 37.224 5.065 12.014 -2.562 -1.271 -0.911 H8 DRG 31 0EY H9 H9 H 0 1 N N N 37.457 7.140 14.220 -4.773 -2.291 0.940 H9 DRG 32 0EY H10 H10 H 0 1 N N N 36.604 7.345 12.652 -4.698 -2.604 -0.810 H10 DRG 33 0EY H11 H11 H 0 1 N N N 38.766 8.162 12.612 -3.683 -4.359 0.452 H11 DRG 34 0EY H12 H12 H 0 1 N N N 38.930 5.152 14.374 -5.214 -0.123 -0.015 H12 DRG 35 0EY H13 H13 H 0 1 N N N 39.717 3.225 13.360 -4.834 1.056 -2.059 H13 DRG 36 0EY H14 H14 H 0 1 N N N 37.854 2.572 14.751 -3.263 2.022 -0.375 H14 DRG 37 0EY H15 H15 H 0 1 N N N 36.999 3.619 16.658 -5.235 2.174 0.966 H15 DRG 38 # 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 0EY O2 C2 DOUB N N 1 0EY N3 C2 SING N N 2 0EY N3 C4 SING N N 3 0EY C2 N1 SING N N 4 0EY N5 N6 DOUB Y N 5 0EY N5 C8 SING Y N 6 0EY N6 N7 SING Y N 7 0EY O4 C4 DOUB N N 8 0EY C4 C5 SING N N 9 0EY N1 C7 SING N N 10 0EY N1 C6 SING N N 11 0EY C7 C8 SING N N 12 0EY C8 C9 DOUB Y N 13 0EY "O5'" "C5'" SING N N 14 0EY "O3'" "C3'" SING N N 15 0EY "C4'" "C5'" SING N N 16 0EY "C4'" "O4'" SING N N 17 0EY "C4'" "C3'" SING N N 18 0EY N7 C9 SING Y N 19 0EY N7 "C1'" SING N N 20 0EY C5 C6 DOUB N N 21 0EY "O4'" "C1'" SING N N 22 0EY "C3'" "C2'" SING N N 23 0EY "C1'" "C2'" SING N N 24 0EY "C2'" "O2'" SING N N 25 0EY C5 H1 SING N N 26 0EY C6 H2 SING N N 27 0EY C7 H3 SING N N 28 0EY C7 H4 SING N N 29 0EY C9 H5 SING N N 30 0EY N3 H6 SING N N 31 0EY "C1'" H7 SING N N 32 0EY "C4'" H8 SING N N 33 0EY "C5'" H9 SING N N 34 0EY "C5'" H10 SING N N 35 0EY "O5'" H11 SING N N 36 0EY "C3'" H12 SING N N 37 0EY "O3'" H13 SING N N 38 0EY "C2'" H14 SING N N 39 0EY "O2'" H15 SING N N 40 # 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 0EY SMILES ACDLabs 12.01 "O=C1C=CN(C(=O)N1)Cc2nnn(c2)C3OC(C(O)C3O)CO" 0EY InChI InChI 1.03 "InChI=1S/C12H15N5O6/c18-5-7-9(20)10(21)11(23-7)17-4-6(14-15-17)3-16-2-1-8(19)13-12(16)22/h1-2,4,7,9-11,18,20-21H,3,5H2,(H,13,19,22)/t7-,9-,10+,11+/m0/s1" 0EY InChIKey InChI 1.03 HUSMKQOXUIOPRU-CPOMMVLXSA-N 0EY SMILES_CANONICAL CACTVS 3.370 "OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)n2cc(CN3C=CC(=O)NC3=O)nn2" 0EY SMILES CACTVS 3.370 "OC[CH]1O[CH]([CH](O)[CH]1O)n2cc(CN3C=CC(=O)NC3=O)nn2" 0EY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1c(nnn1[C@H]2[C@@H]([C@H]([C@@H](O2)CO)O)O)CN3C=CC(=O)NC3=O" 0EY SMILES "OpenEye OEToolkits" 1.7.6 "c1c(nnn1C2C(C(C(O2)CO)O)O)CN3C=CC(=O)NC3=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 0EY "SYSTEMATIC NAME" ACDLabs 12.01 "1-{[1-(alpha-L-arabinofuranosyl)-1H-1,2,3-triazol-4-yl]methyl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidine" 0EY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[[1-[(2R,3R,4R,5S)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1,2,3-triazol-4-yl]methyl]pyrimidine-2,4-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0EY "Create component" 2012-08-10 RCSB 0EY "Initial release" 2012-11-16 RCSB #