data_GL5 # _chem_comp.id GL5 _chem_comp.name "(5S,7R,8S,9S,10R)-3,8,9,10-tetrahydroxy-7-(hydroxymethyl)-6-oxa-1,3-diazaspiro[4.5]decane-2,4-dione" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C8 H12 N2 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "3,8,9,10-TETRAHYDROXY-7-HYDROXYMETHYL-6-OXA-1,3-DIAZA-SPIRO[4.5]DECANE-2,4-DIONE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-09-15 _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 264.189 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GL5 _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 1FTW _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id GL5 _pdbx_chem_comp_synonyms.name "3,8,9,10-TETRAHYDROXY-7-HYDROXYMETHYL-6-OXA-1,3-DIAZA-SPIRO[4.5]DECANE-2,4-DIONE" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? # # 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 GL5 C1 C1 C 0 1 N N S 33.886 22.775 27.667 -0.101 -0.611 -0.450 C1 GL5 1 GL5 C2 C2 C 0 1 N N R 33.895 23.086 26.125 -1.488 -0.705 0.178 C2 GL5 2 GL5 O2 O2 O 0 1 N N N 33.990 24.523 25.887 -2.472 -0.294 -0.772 O2 GL5 3 GL5 C3 C3 C 0 1 N N S 32.578 22.517 25.404 -1.546 0.209 1.407 C3 GL5 4 GL5 O3 O3 O 0 1 N N N 32.607 22.622 24.015 -2.779 0.005 2.099 O3 GL5 5 GL5 C4 C4 C 0 1 N N S 32.372 21.035 25.814 -0.371 -0.137 2.329 C4 GL5 6 GL5 O4 O4 O 0 1 N N N 31.200 20.526 25.237 -0.325 0.790 3.414 O4 GL5 7 GL5 C5 C5 C 0 1 N N R 32.296 20.925 27.464 0.931 -0.056 1.529 C5 GL5 8 GL5 C6 C6 C 0 1 N N N 32.089 19.454 27.888 2.113 -0.354 2.453 C6 GL5 9 GL5 O6 O6 O 0 1 N N N 33.195 18.723 27.431 3.331 -0.276 1.709 O6 GL5 10 GL5 O5 O5 O 0 1 N N N 33.567 21.392 27.966 0.905 -1.010 0.468 O5 GL5 11 GL5 N2 N2 N 0 1 N N N 35.202 23.015 28.239 -0.038 -1.428 -1.670 N2 GL5 12 GL5 C8 C8 C 0 1 N N N 35.141 23.894 29.253 0.217 -0.580 -2.685 C8 GL5 13 GL5 O8 O8 O 0 1 N N N 36.138 24.312 29.866 0.333 -0.929 -3.843 O8 GL5 14 GL5 N1 N1 N 0 1 N N N 33.878 24.327 29.530 0.329 0.688 -2.274 N1 GL5 15 GL5 C7 C7 C 0 1 N N N 33.047 23.717 28.597 0.155 0.796 -0.941 C7 GL5 16 GL5 O7 O7 O 0 1 N N N 31.758 23.903 28.499 0.197 1.808 -0.275 O7 GL5 17 GL5 O9 O9 O 0 1 N N N 33.462 25.249 30.482 0.596 1.781 -3.133 O9 GL5 18 GL5 H2 H2 H 0 1 N N N 34.788 22.578 25.692 -1.681 -1.734 0.480 H2 GL5 19 GL5 HO2 HO2 H 0 1 N Y N 33.995 24.710 24.955 -3.331 -0.368 -0.335 HO2 GL5 20 GL5 H3 H3 H 0 1 N N N 31.725 23.149 25.745 -1.470 1.250 1.092 H3 GL5 21 GL5 HO3 HO3 H 0 1 N Y N 31.827 22.285 23.588 -2.773 0.599 2.862 HO3 GL5 22 GL5 H4 H4 H 0 1 N N N 33.233 20.430 25.445 -0.499 -1.147 2.718 H4 GL5 23 GL5 HO4 HO4 H 0 1 N Y N 31.073 19.618 25.488 0.426 0.536 3.967 HO4 GL5 24 GL5 H5 H5 H 0 1 N N N 31.447 21.527 27.865 1.039 0.945 1.114 H5 GL5 25 GL5 H61 H61 H 0 1 N N N 31.914 19.338 28.983 2.006 -1.356 2.869 H61 GL5 26 GL5 H62 H62 H 0 1 N N N 31.116 19.034 27.539 2.135 0.374 3.263 H62 GL5 27 GL5 HO6 HO6 H 0 1 N Y N 33.067 17.818 27.691 4.049 -0.469 2.326 HO6 GL5 28 GL5 HN2 HN2 H 0 1 N N N 35.871 23.309 27.527 -0.158 -2.388 -1.732 HN2 GL5 29 GL5 HO9 HO9 H 0 1 N N N 32.582 25.550 30.675 0.674 1.422 -4.027 HO9 GL5 30 # # 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 GL5 C1 C2 SING N N 1 GL5 C1 O5 SING N N 2 GL5 C1 N2 SING N N 3 GL5 C1 C7 SING N N 4 GL5 C2 O2 SING N N 5 GL5 C2 C3 SING N N 6 GL5 C2 H2 SING N N 7 GL5 O2 HO2 SING N N 8 GL5 C3 O3 SING N N 9 GL5 C3 C4 SING N N 10 GL5 C3 H3 SING N N 11 GL5 O3 HO3 SING N N 12 GL5 C4 O4 SING N N 13 GL5 C4 C5 SING N N 14 GL5 C4 H4 SING N N 15 GL5 O4 HO4 SING N N 16 GL5 C5 C6 SING N N 17 GL5 C5 O5 SING N N 18 GL5 C5 H5 SING N N 19 GL5 C6 O6 SING N N 20 GL5 C6 H61 SING N N 21 GL5 C6 H62 SING N N 22 GL5 O6 HO6 SING N N 23 GL5 N2 C8 SING N N 24 GL5 N2 HN2 SING N N 25 GL5 C8 O8 DOUB N N 26 GL5 C8 N1 SING N N 27 GL5 N1 C7 SING N N 28 GL5 N1 O9 SING N N 29 GL5 C7 O7 DOUB N N 30 GL5 O9 HO9 SING N N 31 # # 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 GL5 SMILES ACDLabs 10.04 "O=C2N(O)C(=O)NC21OC(C(O)C(O)C1O)CO" GL5 SMILES_CANONICAL CACTVS 3.341 "OC[C@H]1O[C@@]2(NC(=O)N(O)C2=O)[C@H](O)[C@@H](O)[C@@H]1O" GL5 SMILES CACTVS 3.341 "OC[CH]1O[C]2(NC(=O)N(O)C2=O)[CH](O)[CH](O)[CH]1O" GL5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H]1[C@H]([C@@H]([C@H]([C@]2(O1)C(=O)N(C(=O)N2)O)O)O)O)O" GL5 SMILES "OpenEye OEToolkits" 1.5.0 "C(C1C(C(C(C2(O1)C(=O)N(C(=O)N2)O)O)O)O)O" GL5 InChI InChI 1.03 "InChI=1S/C8H12N2O8/c11-1-2-3(12)4(13)5(14)8(18-2)6(15)10(17)7(16)9-8/h2-5,11-14,17H,1H2,(H,9,16)/t2-,3-,4+,5-,8+/m1/s1" GL5 InChIKey InChI 1.03 IHDZZZHACPJCFJ-WWHASAIZSA-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 GL5 "SYSTEMATIC NAME" ACDLabs 10.04 "(5S,7R,8S,9S,10R)-3,8,9,10-tetrahydroxy-7-(hydroxymethyl)-6-oxa-1,3-diazaspiro[4.5]decane-2,4-dione" GL5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(5S,6R,7S,8S,9R)-3,6,7,8-tetrahydroxy-9-(hydroxymethyl)-10-oxa-1,3-diazaspiro[4.5]decane-2,4-dione" # # 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 GL5 "CARBOHYDRATE ISOMER" D PDB ? GL5 "CARBOHYDRATE RING" pyranose PDB ? GL5 "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 GL5 "Create component" 2000-09-15 RCSB GL5 "Modify descriptor" 2011-06-04 RCSB GL5 "Other modification" 2020-07-03 RCSB GL5 "Modify name" 2020-07-17 RCSB GL5 "Modify synonyms" 2020-07-17 RCSB GL5 "Modify linking type" 2020-07-17 RCSB GL5 "Modify leaving atom flag" 2020-07-17 RCSB ##