data_13A # _chem_comp.id 13A _chem_comp.name "7-(3,4-DIHYDROXY-5R-HYDROXYMETHYLTETRAHYDROFURAN-2-YL)-2,2-DIOXO-1,2R,3R,7-TETRAHYDRO-2L6-IMIDAZO[4,5-C][1,2,6]THIADIAZIN-4S-ONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H12 N4 O7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-10-10 _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 320.279 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 13A _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2B1G _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 13A O21 O21 O 0 1 N N N 9.419 20.988 27.600 -3.095 0.668 -1.994 O21 13A 1 13A S16 S16 S 0 1 N N N 9.349 22.434 28.225 -3.128 1.026 -0.620 S16 13A 2 13A O20 O20 O 0 1 N N N 10.917 22.872 28.010 -3.689 2.220 -0.092 O20 13A 3 13A N17 N17 N 0 1 N N N 8.827 22.281 29.841 -3.904 -0.219 0.153 N17 13A 4 13A C18 C18 C 0 1 N N N 7.678 22.838 30.316 -3.226 -1.317 0.550 C18 13A 5 13A O19 O19 O 0 1 N N N 7.323 22.700 31.478 -3.824 -2.263 1.030 O19 13A 6 13A C13 C13 C 0 1 Y N N 6.787 23.702 29.280 -1.772 -1.366 0.402 C13 13A 7 13A N12 N12 N 0 1 Y N N 5.581 24.321 29.682 -0.930 -2.419 0.524 N12 13A 8 13A C11 C11 C 0 1 Y N N 5.301 24.895 28.387 0.292 -2.014 0.323 C11 13A 9 13A N15 N15 N 0 1 N N N 8.344 23.353 27.300 -1.543 0.999 -0.105 N15 13A 10 13A C14 C14 C 0 1 Y N N 7.122 23.923 27.900 -0.989 -0.252 0.104 C14 13A 11 13A N10 N10 N 0 1 Y N N 6.181 24.694 27.269 0.292 -0.671 0.059 N10 13A 12 13A C5 C5 C 0 1 N N R 6.400 25.026 25.811 1.468 0.159 -0.216 C5 13A 13 13A O1 O1 O 0 1 N N N 7.356 26.103 25.613 2.556 -0.650 -0.713 O1 13A 14 13A C4 C4 C 0 1 N N R 5.137 25.359 24.948 2.034 0.760 1.095 C4 13A 15 13A O7 O7 O 0 1 N N N 4.779 24.234 24.142 1.370 1.982 1.424 O7 13A 16 13A C3 C3 C 0 1 N N S 5.603 26.601 24.107 3.517 1.021 0.720 C3 13A 17 13A O6 O6 O 0 1 N N N 6.063 26.230 22.901 3.706 2.388 0.348 O6 13A 18 13A C2 C2 C 0 1 N N R 6.709 27.262 24.935 3.767 0.088 -0.481 C2 13A 19 13A C8 C8 C 0 1 N N N 6.937 28.444 25.973 4.911 -0.876 -0.162 C8 13A 20 13A O9 O9 O 0 1 N N N 6.595 29.509 26.856 5.209 -1.662 -1.317 O9 13A 21 13A H17 H17 H 0 1 N N N 9.395 21.754 30.474 -4.857 -0.157 0.322 H17 13A 22 13A H11 H11 H 0 1 N N N 4.409 25.490 28.256 1.170 -2.642 0.359 H11 13A 23 13A H15 H15 H 0 1 N N N 8.888 24.129 26.982 -1.037 1.814 0.042 H15 13A 24 13A H5 H5 H 0 1 N N N 6.786 24.062 25.447 1.221 0.948 -0.926 H5 13A 25 13A H4 H4 H 0 1 N N N 4.231 25.581 25.530 1.959 0.046 1.915 H4 13A 26 13A HO7 HO7 H 0 1 N N N 4.700 24.506 23.235 1.767 2.303 2.246 HO7 13A 27 13A H3 H3 H 0 1 N N N 4.769 27.291 23.914 4.173 0.758 1.550 H3 13A 28 13A HO6 HO6 H 0 1 N N N 5.335 26.142 22.297 4.641 2.490 0.126 HO6 13A 29 13A H2 H2 H 0 1 N N N 6.922 27.947 24.101 4.016 0.679 -1.363 H2 13A 30 13A H81 1H8 H 0 1 N N N 6.862 29.154 25.136 4.615 -1.532 0.657 H81 13A 31 13A H82 2H8 H 0 1 N N N 7.424 27.822 26.738 5.795 -0.308 0.129 H82 13A 32 13A HO9 HO9 H 0 1 N N N 6.519 29.174 27.742 5.933 -2.255 -1.073 HO9 13A 33 # 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 13A O21 S16 DOUB N N 1 13A S16 O20 DOUB N N 2 13A S16 N17 SING N N 3 13A S16 N15 SING N N 4 13A N17 C18 SING N N 5 13A N17 H17 SING N N 6 13A C18 O19 DOUB N N 7 13A C18 C13 SING N N 8 13A C13 N12 SING Y N 9 13A C13 C14 DOUB Y N 10 13A N12 C11 DOUB Y N 11 13A C11 N10 SING Y N 12 13A C11 H11 SING N N 13 13A N15 C14 SING N N 14 13A N15 H15 SING N N 15 13A C14 N10 SING Y N 16 13A N10 C5 SING N N 17 13A C5 O1 SING N N 18 13A C5 C4 SING N N 19 13A C5 H5 SING N N 20 13A O1 C2 SING N N 21 13A C4 O7 SING N N 22 13A C4 C3 SING N N 23 13A C4 H4 SING N N 24 13A O7 HO7 SING N N 25 13A C3 O6 SING N N 26 13A C3 C2 SING N N 27 13A C3 H3 SING N N 28 13A O6 HO6 SING N N 29 13A C2 C8 SING N N 30 13A C2 H2 SING N N 31 13A C8 O9 SING N N 32 13A C8 H81 SING N N 33 13A C8 H82 SING N N 34 13A O9 HO9 SING N N 35 # 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 13A SMILES ACDLabs 10.04 "O=C3NS(=O)(=O)Nc1c3ncn1C2OC(CO)C(O)C2O" 13A SMILES_CANONICAL CACTVS 3.341 "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)N[S](=O)(=O)Nc23" 13A SMILES CACTVS 3.341 "OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3C(=O)N[S](=O)(=O)Nc23" 13A SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NS(=O)(=O)NC2=O" 13A SMILES "OpenEye OEToolkits" 1.5.0 "c1nc2c(n1C3C(C(C(O3)CO)O)O)NS(=O)(=O)NC2=O" 13A InChI InChI 1.03 "InChI=1S/C9H12N4O7S/c14-1-3-5(15)6(16)9(20-3)13-2-10-4-7(13)11-21(18,19)12-8(4)17/h2-3,5-6,9,11,14-16H,1H2,(H,12,17)/t3-,5-,6-,9-/m1/s1" 13A InChIKey InChI 1.03 IHLOTZVBEUFDMD-UUOKFMHZSA-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 13A "SYSTEMATIC NAME" ACDLabs 10.04 "7-beta-D-ribofuranosyl-1,7-dihydroimidazo[4,5-c][1,2,6]thiadiazin-4(3H)-one 2,2-dioxide" 13A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,2-dioxo-1H-imidazo[4,5-d][1,2,6]thiadiazin-4-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 13A "Create component" 2005-10-10 RCSB 13A "Modify descriptor" 2011-06-04 RCSB #