data_C4B # _chem_comp.id C4B _chem_comp.name "1-beta-D-glucopyranosyl-1,3,5-triazinane-2,4,6-trione" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C9 H13 N3 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;1-beta-D-glucosyl-1,3,5-triazinane-2,4,6-trione; 1-D-glucosyl-1,3,5-triazinane-2,4,6-trione; 1-glucosyl-1,3,5-triazinane-2,4,6-trione ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-11-18 _chem_comp.pdbx_modified_date 2020-07-17 _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 291.215 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C4B _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 3BDA _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 C4B "1-beta-D-glucosyl-1,3,5-triazinane-2,4,6-trione" PDB ? 2 C4B "1-D-glucosyl-1,3,5-triazinane-2,4,6-trione" PDB ? 3 C4B "1-glucosyl-1,3,5-triazinane-2,4,6-trione" PDB ? # # 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 C4B C1 "C1'" C 0 1 N N R 39.843 38.175 29.700 0.179 -0.137 0.532 C1 C4B 1 C4B C2 "C2'" C 0 1 N N R 39.651 39.686 30.022 0.725 -1.394 -0.149 C2 C4B 2 C4B O2 "O2'" O 0 1 N N N 38.282 40.116 29.776 0.058 -2.546 0.370 O2 C4B 3 C4B C3 "C3'" C 0 1 N N S 40.692 40.467 29.135 2.227 -1.504 0.130 C3 C4B 4 C4B O3 "O3'" O 0 1 N N N 40.600 41.907 29.385 2.760 -2.635 -0.562 O3 C4B 5 C4B C4 "C4'" C 0 1 N N S 42.108 39.969 29.443 2.921 -0.230 -0.361 C4 C4B 6 C4B O4 "O4'" O 0 1 N N N 43.074 40.657 28.660 4.312 -0.290 -0.041 O4 C4B 7 C4B C5 "C5'" C 0 1 N N R 42.190 38.439 29.170 2.290 0.983 0.328 C5 C4B 8 C4B O5 "O5'" O 0 1 N N N 41.213 37.647 29.931 0.887 1.008 0.054 O5 C4B 9 C4B C6 "C6'" C 0 1 N N N 43.606 37.823 29.467 2.937 2.265 -0.201 C6 C4B 10 C4B O6 "O6'" O 0 1 N N N 44.103 38.319 30.761 2.431 3.388 0.523 O6 C4B 11 C4B N1 N1 N 0 1 N N N 38.904 37.285 30.500 -1.246 0.007 0.222 N1 C4B 12 C4B C2A C2 C 0 1 N N N 38.377 36.219 29.710 -2.162 -0.085 1.207 C2A C4B 13 C4B O2A O2 O 0 1 N N N 38.666 36.041 28.484 -1.806 -0.285 2.351 O2A C4B 14 C4B N3 N3 N 0 1 N N N 37.527 35.340 30.279 -3.473 0.047 0.922 N3 C4B 15 C4B C4A C4 C 0 1 N N N 37.141 35.424 31.591 -3.868 0.270 -0.347 C4A C4B 16 C4B O4A O4 O 0 1 N N N 36.374 34.597 32.028 -5.049 0.389 -0.604 O4A C4B 17 C4B N5 N5 N 0 1 N N N 37.626 36.437 32.388 -2.952 0.362 -1.332 N5 C4B 18 C4B C6A C6 C 0 1 N N N 38.499 37.384 31.900 -1.640 0.235 -1.046 C6A C4B 19 C4B O6A O6 O 0 1 N N N 38.872 38.242 32.694 -0.814 0.322 -1.933 O6A C4B 20 C4B H1 "H1'" H 0 1 N N N 39.623 38.138 28.623 0.310 -0.221 1.611 H1 C4B 21 C4B H2 "H2'" H 0 1 N N N 39.828 39.890 31.088 0.557 -1.329 -1.224 H2 C4B 22 C4B HO2 "HO2'" H 0 1 N Y N 37.825 40.210 30.604 0.355 -3.381 -0.017 HO2 C4B 23 C4B H3 "H3'" H 0 1 N N N 40.465 40.283 28.075 2.392 -1.621 1.201 H3 C4B 24 C4B HO3 "HO3'" H 0 1 N Y N 40.580 42.066 30.321 3.709 -2.766 -0.430 HO3 C4B 25 C4B H4 "H4'" H 0 1 N N N 42.327 40.168 30.503 2.799 -0.141 -1.440 H4 C4B 26 C4B HO4 "HO4'" H 0 1 N Y N 42.726 40.811 27.790 4.776 -1.038 -0.440 HO4 C4B 27 C4B H5 "H5'" H 0 1 N N N 41.967 38.375 28.095 2.448 0.913 1.404 H5 C4B 28 C4B H61 "H6'" H 0 1 N N N 43.527 36.726 29.503 4.017 2.206 -0.073 H61 C4B 29 C4B H62 "H6'A" H 0 1 N N N 44.305 38.119 28.671 2.702 2.379 -1.260 H62 C4B 30 C4B HO6 "HO6'" H 0 1 N Y N 45.046 38.426 30.719 2.799 4.236 0.240 HO6 C4B 31 C4B HN3 HN3 H 0 1 N N N 37.163 34.595 29.720 -4.132 -0.018 1.631 HN3 C4B 32 C4B HN5 HN5 H 0 1 N N N 37.337 36.486 33.344 -3.236 0.522 -2.245 HN5 C4B 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 C4B C1 C2 SING N N 1 C4B C1 O5 SING N N 2 C4B C1 N1 SING N N 3 C4B C2 O2 SING N N 4 C4B C2 C3 SING N N 5 C4B C3 O3 SING N N 6 C4B C3 C4 SING N N 7 C4B C4 O4 SING N N 8 C4B C4 C5 SING N N 9 C4B C5 O5 SING N N 10 C4B C5 C6 SING N N 11 C4B C6 O6 SING N N 12 C4B N1 C2A SING N N 13 C4B N1 C6A SING N N 14 C4B C2A O2A DOUB N N 15 C4B C2A N3 SING N N 16 C4B N3 C4A SING N N 17 C4B C4A O4A DOUB N N 18 C4B C4A N5 SING N N 19 C4B N5 C6A SING N N 20 C4B C6A O6A DOUB N N 21 C4B C1 H1 SING N N 22 C4B C2 H2 SING N N 23 C4B O2 HO2 SING N N 24 C4B C3 H3 SING N N 25 C4B O3 HO3 SING N N 26 C4B C4 H4 SING N N 27 C4B O4 HO4 SING N N 28 C4B C5 H5 SING N N 29 C4B C6 H61 SING N N 30 C4B C6 H62 SING N N 31 C4B O6 HO6 SING N N 32 C4B N3 HN3 SING N N 33 C4B N5 HN5 SING N N 34 # # 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 C4B SMILES ACDLabs 10.04 "O=C1N(C(=O)NC(=O)N1)C2OC(C(O)C(O)C2O)CO" C4B SMILES_CANONICAL CACTVS 3.341 "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)N2C(=O)NC(=O)NC2=O" C4B SMILES CACTVS 3.341 "OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)N2C(=O)NC(=O)NC2=O" C4B SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)N2C(=O)NC(=O)NC2=O)O)O)O)O" C4B SMILES "OpenEye OEToolkits" 1.5.0 "C(C1C(C(C(C(O1)N2C(=O)NC(=O)NC2=O)O)O)O)O" C4B InChI InChI 1.03 "InChI=1S/C9H13N3O8/c13-1-2-3(14)4(15)5(16)6(20-2)12-8(18)10-7(17)11-9(12)19/h2-6,13-16H,1H2,(H2,10,11,17,18,19)/t2-,3-,4+,5-,6-/m1/s1" C4B InChIKey InChI 1.03 AWNGSFAGXKOIML-VFUOTHLCSA-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 C4B "SYSTEMATIC NAME" ACDLabs 10.04 "1-beta-D-glucopyranosyl-1,3,5-triazinane-2,4,6-trione" C4B "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3,5-triazinane-2,4,6-trione" # # loop_ _pdbx_chem_comp_feature.comp_id _pdbx_chem_comp_feature.type _pdbx_chem_comp_feature.value _pdbx_chem_comp_feature.source _pdbx_chem_comp_feature.support C4B "CARBOHYDRATE ISOMER" D PDB ? C4B "CARBOHYDRATE RING" pyranose PDB ? C4B "CARBOHYDRATE ANOMER" beta PDB ? C4B "CARBOHYDRATE PRIMARY CARBONYL GROUP" aldose PDB ? # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site C4B "Create component" 2007-11-18 PDBJ C4B "Modify descriptor" 2011-06-04 RCSB C4B "Other modification" 2020-07-03 RCSB C4B "Modify synonyms" 2020-07-17 RCSB C4B "Modify internal type" 2020-07-17 RCSB C4B "Modify linking type" 2020-07-17 RCSB C4B "Modify atom id" 2020-07-17 RCSB C4B "Modify component atom id" 2020-07-17 RCSB C4B "Modify leaving atom flag" 2020-07-17 RCSB ##