data_GL7 # _chem_comp.id GL7 _chem_comp.name "8,9,10-TRIHYDROXY-7-HYDROXYMETHYL-3-METHYL-6-OXA-1,3-DIAZA-SPIRO[4.5]DECANE-2,4-DIONE" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C9 H14 N2 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-09-18 _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 262.217 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GL7 _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 1FTY _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 GL7 C1 C1 C 0 1 N N S 33.897 22.671 27.642 -0.095 0.602 0.478 C1 GL7 1 GL7 C2 C2 C 0 1 N N R 33.875 23.018 26.115 -1.485 0.702 -0.142 C2 GL7 2 GL7 O2 O2 O 0 1 N N N 33.964 24.408 25.899 -2.466 0.287 0.809 O2 GL7 3 GL7 C3 C3 C 0 1 N N S 32.602 22.480 25.441 -1.550 -0.205 -1.376 C3 GL7 4 GL7 O3 O3 O 0 1 N N N 32.751 22.625 24.044 -2.785 0.002 -2.065 O3 GL7 5 GL7 C4 C4 C 0 1 N N S 32.350 20.983 25.805 -0.380 0.143 -2.302 C4 GL7 6 GL7 O4 O4 O 0 1 N N N 31.151 20.575 25.210 -0.339 -0.779 -3.392 O4 GL7 7 GL7 C5 C5 C 0 1 N N R 32.275 20.807 27.357 0.926 0.057 -1.510 C5 GL7 8 GL7 C6 C6 C 0 1 N N N 32.130 19.348 27.627 2.103 0.360 -2.439 C6 GL7 9 GL7 O6 O6 O 0 1 N N N 33.369 18.746 27.355 3.325 0.274 -1.703 O6 GL7 10 GL7 O5 O5 O 0 1 N N N 33.502 21.286 27.957 0.907 1.005 -0.444 O5 GL7 11 GL7 N2 N2 N 0 1 N N N 35.253 22.939 28.051 -0.025 1.412 1.702 N2 GL7 12 GL7 C8 C8 C 0 1 N N N 35.276 23.883 28.971 0.234 0.557 2.710 C8 GL7 13 GL7 O8 O8 O 0 1 N N N 36.300 24.284 29.488 0.357 0.898 3.870 O8 GL7 14 GL7 N1 N1 N 0 1 N N N 34.089 24.373 29.303 0.342 -0.708 2.291 N1 GL7 15 GL7 C7 C7 C 0 1 N N N 33.179 23.686 28.562 0.167 -0.807 0.957 C7 GL7 16 GL7 O7 O7 O 0 1 N N N 31.944 23.827 28.618 0.205 -1.815 0.285 O7 GL7 17 GL7 C9 C9 C 0 1 N N N 33.904 25.352 30.163 0.622 -1.846 3.171 C9 GL7 18 GL7 H2 H2 H 0 1 N N N 34.766 22.525 25.659 -1.678 1.733 -0.438 H2 GL7 19 GL7 HO2 HO2 H 0 1 N Y N 33.950 24.618 24.972 -3.327 0.361 0.374 HO2 GL7 20 GL7 H3 H3 H 0 1 N N N 31.720 23.058 25.803 -1.475 -1.248 -1.067 H3 GL7 21 GL7 HO3 HO3 H 0 1 N Y N 31.964 22.292 23.627 -2.776 -0.578 -2.838 HO3 GL7 22 GL7 H4 H4 H 0 1 N N N 33.190 20.355 25.427 -0.508 1.155 -2.686 H4 GL7 23 GL7 HO4 HO4 H 0 1 N Y N 30.997 19.664 25.431 0.413 -0.527 -3.944 HO4 GL7 24 GL7 H5 H5 H 0 1 N N N 31.418 21.380 27.782 1.036 -0.946 -1.101 H5 GL7 25 GL7 H61 H61 H 0 1 N N N 31.756 19.130 28.654 2.118 -0.362 -3.254 H61 GL7 26 GL7 H62 H62 H 0 1 N N N 31.287 18.882 27.064 1.995 1.365 -2.847 H62 GL7 27 GL7 HO6 HO6 H 0 1 N Y N 33.276 17.816 27.527 4.040 0.471 -2.324 HO6 GL7 28 GL7 HN2 HN2 H 0 1 N N N 35.851 23.167 27.257 -0.143 2.372 1.771 HN2 GL7 29 GL7 H91 H91 H 0 1 N N N 32.906 25.763 30.442 0.724 -1.494 4.198 H91 GL7 30 GL7 H92 H92 H 0 1 N N N 34.408 25.051 31.110 -0.197 -2.561 3.112 H92 GL7 31 GL7 H93 H93 H 0 1 N N N 34.524 26.210 29.816 1.548 -2.328 2.858 H93 GL7 32 # # 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 GL7 C1 C2 SING N N 1 GL7 C1 O5 SING N N 2 GL7 C1 N2 SING N N 3 GL7 C1 C7 SING N N 4 GL7 C2 O2 SING N N 5 GL7 C2 C3 SING N N 6 GL7 C2 H2 SING N N 7 GL7 O2 HO2 SING N N 8 GL7 C3 O3 SING N N 9 GL7 C3 C4 SING N N 10 GL7 C3 H3 SING N N 11 GL7 O3 HO3 SING N N 12 GL7 C4 O4 SING N N 13 GL7 C4 C5 SING N N 14 GL7 C4 H4 SING N N 15 GL7 O4 HO4 SING N N 16 GL7 C5 C6 SING N N 17 GL7 C5 O5 SING N N 18 GL7 C5 H5 SING N N 19 GL7 C6 O6 SING N N 20 GL7 C6 H61 SING N N 21 GL7 C6 H62 SING N N 22 GL7 O6 HO6 SING N N 23 GL7 N2 C8 SING N N 24 GL7 N2 HN2 SING N N 25 GL7 C8 O8 DOUB N N 26 GL7 C8 N1 SING N N 27 GL7 N1 C7 SING N N 28 GL7 N1 C9 SING N N 29 GL7 C7 O7 DOUB N N 30 GL7 C9 H91 SING N N 31 GL7 C9 H92 SING N N 32 GL7 C9 H93 SING N N 33 # # 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 GL7 SMILES ACDLabs 10.04 "O=C2N(C(=O)NC21OC(C(O)C(O)C1O)CO)C" GL7 SMILES_CANONICAL CACTVS 3.341 "CN1C(=O)N[C@@]2(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1=O" GL7 SMILES CACTVS 3.341 "CN1C(=O)N[C]2(O[CH](CO)[CH](O)[CH](O)[CH]2O)C1=O" GL7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN1C(=O)[C@@]2([C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)NC1=O" GL7 SMILES "OpenEye OEToolkits" 1.5.0 "CN1C(=O)C2(C(C(C(C(O2)CO)O)O)O)NC1=O" GL7 InChI InChI 1.03 "InChI=1S/C9H14N2O7/c1-11-7(16)9(10-8(11)17)6(15)5(14)4(13)3(2-12)18-9/h3-6,12-15H,2H2,1H3,(H,10,17)/t3-,4-,5+,6-,9+/m1/s1" GL7 InChIKey InChI 1.03 RIUIMUSXAGXXON-FMTWGGRWSA-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 GL7 "SYSTEMATIC NAME" ACDLabs 10.04 "(5S,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-3-methyl-6-oxa-1,3-diazaspiro[4.5]decane-2,4-dione" GL7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(5S,6R,7S,8S,9R)-6,7,8-trihydroxy-9-(hydroxymethyl)-3-methyl-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 GL7 "CARBOHYDRATE ISOMER" D PDB ? GL7 "CARBOHYDRATE RING" pyranose PDB ? GL7 "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 GL7 "Create component" 2000-09-18 RCSB GL7 "Modify descriptor" 2011-06-04 RCSB GL7 "Other modification" 2020-07-03 RCSB GL7 "Modify linking type" 2020-07-17 RCSB GL7 "Modify leaving atom flag" 2020-07-17 RCSB ##