data_RDD # _chem_comp.id RDD _chem_comp.name 1-beta-D-ribofuranosyl-1,3,5-triazinane-2,4,6-trione _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H11 N3 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-11-16 _chem_comp.pdbx_modified_date 2011-06-04 _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 261.189 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RDD _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 3BD6 _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 RDD C2 C2 C 0 1 N N N 32.140 1.546 51.834 -1.940 -0.665 1.006 C2 RDD 1 RDD C6 C6 C 0 1 N N N 29.878 1.901 52.685 -1.291 0.709 -0.766 C6 RDD 2 RDD C4 C4 C 0 1 N N N 31.133 3.757 51.730 -3.552 0.489 -0.227 C4 RDD 3 RDD O6 O6 O 0 1 N N N 28.836 1.504 53.210 -0.416 1.190 -1.459 O6 RDD 4 RDD N5 N5 N 0 1 N N N 29.969 3.258 52.329 -2.582 1.017 -1.000 N5 RDD 5 RDD O4 O4 O 0 1 N N N 31.206 4.944 51.422 -4.716 0.767 -0.438 O4 RDD 6 RDD N3 N3 N 0 1 N N N 32.214 2.902 51.483 -3.231 -0.357 0.773 N3 RDD 7 RDD O2 O2 O 0 1 N N N 33.109 0.822 51.605 -1.651 -1.428 1.907 O2 RDD 8 RDD N1 N1 N 0 1 N N N 30.972 1.026 52.442 -0.970 -0.132 0.237 N1 RDD 9 RDD "C1'" C1* C 0 1 N N R 30.919 -0.431 52.801 0.433 -0.467 0.491 "C1'" RDD 10 RDD "O4'" O4* O 0 1 N N N 29.729 -1.057 52.238 1.216 0.735 0.651 "O4'" RDD 11 RDD "C4'" C4* C 0 1 N N R 29.523 -2.237 53.038 2.581 0.337 0.398 "C4'" RDD 12 RDD "C5'" C5* C 0 1 N N N 28.109 -2.824 52.824 3.432 1.555 0.032 "C5'" RDD 13 RDD "O5'" O5* O 0 1 N N N 27.129 -1.784 52.711 3.536 2.421 1.163 "O5'" RDD 14 RDD "C3'" C3* C 0 1 N N S 29.724 -1.727 54.469 2.493 -0.636 -0.798 "C3'" RDD 15 RDD "O3'" O3* O 0 1 N N N 30.125 -2.805 55.324 3.434 -1.701 -0.647 "O3'" RDD 16 RDD "C2'" C2* C 0 1 N N R 30.855 -0.700 54.319 1.047 -1.178 -0.735 "C2'" RDD 17 RDD "O2'" O2* O 0 1 N N N 32.103 -1.247 54.762 1.051 -2.594 -0.544 "O2'" RDD 18 RDD HN5 HN5 H 0 1 N N N 29.198 3.871 52.504 -2.813 1.622 -1.722 HN5 RDD 19 RDD HN3 HN3 H 0 1 N N N 33.043 3.260 51.054 -3.930 -0.744 1.323 HN3 RDD 20 RDD "H1'" H1* H 0 1 N N N 31.852 -0.847 52.394 0.518 -1.096 1.378 "H1'" RDD 21 RDD "H4'" H4* H 0 1 N N N 30.206 -3.060 52.782 2.997 -0.167 1.270 "H4'" RDD 22 RDD "H5'" H5* H 0 1 N N N 28.106 -3.419 51.899 4.427 1.226 -0.267 "H5'" RDD 23 RDD "H5'A" H5*A H 0 0 N N N 27.855 -3.451 53.692 2.963 2.091 -0.794 "H5'A" RDD 24 RDD "HO5'" HO5* H 0 0 N N N 26.912 -1.457 53.576 4.063 3.216 1.003 "HO5'" RDD 25 RDD "H3'" H3* H 0 1 N N N 28.814 -1.300 54.916 2.664 -0.107 -1.735 "H3'" RDD 26 RDD "HO3'" HO3* H 0 0 N N N 30.214 -3.600 54.812 4.356 -1.411 -0.619 "HO3'" RDD 27 RDD "H2'" H2* H 0 1 N N N 30.673 0.206 54.915 0.501 -0.916 -1.641 "H2'" RDD 28 RDD "HO2'" HO2* H 0 0 N N N 32.679 -1.368 54.016 1.426 -3.090 -1.284 "HO2'" RDD 29 # 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 RDD C2 N3 SING N N 1 RDD C2 O2 DOUB N N 2 RDD C2 N1 SING N N 3 RDD C6 O6 DOUB N N 4 RDD C6 N5 SING N N 5 RDD C6 N1 SING N N 6 RDD C4 N5 SING N N 7 RDD C4 O4 DOUB N N 8 RDD C4 N3 SING N N 9 RDD N1 "C1'" SING N N 10 RDD "C1'" "O4'" SING N N 11 RDD "C1'" "C2'" SING N N 12 RDD "O4'" "C4'" SING N N 13 RDD "C4'" "C5'" SING N N 14 RDD "C4'" "C3'" SING N N 15 RDD "C5'" "O5'" SING N N 16 RDD "C3'" "O3'" SING N N 17 RDD "C3'" "C2'" SING N N 18 RDD "C2'" "O2'" SING N N 19 RDD N5 HN5 SING N N 20 RDD N3 HN3 SING N N 21 RDD "C1'" "H1'" SING N N 22 RDD "C4'" "H4'" SING N N 23 RDD "C5'" "H5'" SING N N 24 RDD "C5'" "H5'A" SING N N 25 RDD "O5'" "HO5'" SING N N 26 RDD "C3'" "H3'" SING N N 27 RDD "O3'" "HO3'" SING N N 28 RDD "C2'" "H2'" SING N N 29 RDD "O2'" "HO2'" SING N N 30 # 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 RDD SMILES ACDLabs 10.04 "O=C1N(C(=O)NC(=O)N1)C2OC(C(O)C2O)CO" RDD SMILES_CANONICAL CACTVS 3.341 "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C(=O)NC(=O)NC2=O" RDD SMILES CACTVS 3.341 "OC[CH]1O[CH]([CH](O)[CH]1O)N2C(=O)NC(=O)NC2=O" RDD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H]1[C@H]([C@H]([C@@H](O1)N2C(=O)NC(=O)NC2=O)O)O)O" RDD SMILES "OpenEye OEToolkits" 1.5.0 "C(C1C(C(C(O1)N2C(=O)NC(=O)NC2=O)O)O)O" RDD InChI InChI 1.03 "InChI=1S/C8H11N3O7/c12-1-2-3(13)4(14)5(18-2)11-7(16)9-6(15)10-8(11)17/h2-5,12-14H,1H2,(H2,9,10,15,16,17)/t2-,3-,4-,5-/m1/s1" RDD InChIKey InChI 1.03 DKOBRNXETUUICC-TXICZTDVSA-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 RDD "SYSTEMATIC NAME" ACDLabs 10.04 1-beta-D-ribofuranosyl-1,3,5-triazinane-2,4,6-trione RDD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazinane-2,4,6-trione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RDD "Create component" 2007-11-16 PDBJ RDD "Modify descriptor" 2011-06-04 RCSB #