data_GL2 # _chem_comp.id GL2 _chem_comp.name "(5S,7R,8S,9S,10R)-3-amino-8,9,10-trihydroxy-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 H13 N3 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "3-AMINO-8,9,10-TRIHYDROXY-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 263.205 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GL2 _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 1FTQ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id GL2 _pdbx_chem_comp_synonyms.name "3-AMINO-8,9,10-TRIHYDROXY-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 GL2 C1 C1 C 0 1 N N S 33.938 22.732 27.755 -0.087 0.602 0.470 C1 GL2 1 GL2 C2 C2 C 0 1 N N R 33.912 23.063 26.239 -1.478 0.713 -0.145 C2 GL2 2 GL2 O2 O2 O 0 1 N N N 33.967 24.451 26.008 -2.459 0.303 0.809 O2 GL2 3 GL2 C3 C3 C 0 1 N N S 32.633 22.475 25.596 -1.555 -0.193 -1.380 C3 GL2 4 GL2 O3 O3 O 0 1 N N N 32.772 22.643 24.197 -2.790 0.024 -2.064 O3 GL2 5 GL2 C4 C4 C 0 1 N N S 32.497 20.967 25.941 -0.385 0.148 -2.310 C4 GL2 6 GL2 O4 O4 O 0 1 N N N 31.331 20.531 25.312 -0.355 -0.773 -3.402 O4 GL2 7 GL2 C5 C5 C 0 1 N N R 32.393 20.812 27.475 0.923 0.053 -1.523 C5 GL2 8 GL2 C6 C6 C 0 1 N N N 32.195 19.422 27.943 2.099 0.348 -2.456 C6 GL2 9 GL2 O6 O6 O 0 1 N N N 33.227 18.606 27.385 3.323 0.253 -1.724 O6 GL2 10 GL2 O5 O5 O 0 1 N N N 33.611 21.310 28.053 0.915 0.999 -0.455 O5 GL2 11 GL2 N2 N2 N 0 1 N N N 35.270 23.036 28.206 -0.007 1.409 1.695 N2 GL2 12 GL2 C8 C8 C 0 1 N N N 35.165 23.941 29.180 0.250 0.552 2.701 C8 GL2 13 GL2 O8 O8 O 0 1 N N N 36.136 24.399 29.776 0.380 0.891 3.861 O8 GL2 14 GL2 N1 N1 N 0 1 N N N 33.920 24.346 29.476 0.348 -0.714 2.279 N1 GL2 15 GL2 C7 C7 C 0 1 N N N 33.114 23.658 28.666 0.167 -0.809 0.946 C7 GL2 16 GL2 O7 O7 O 0 1 N N N 31.861 23.756 28.657 0.196 -1.817 0.272 O7 GL2 17 GL2 N3 N3 N 0 1 N N N 33.548 25.301 30.432 0.605 -1.777 3.098 N3 GL2 18 GL2 H2 H2 H 0 1 N N N 34.814 22.603 25.773 -1.665 1.745 -0.439 H2 GL2 19 GL2 HO2 HO2 H 0 1 N Y N 33.951 24.653 25.080 -3.320 0.383 0.377 HO2 GL2 20 GL2 H3 H3 H 0 1 N N N 31.720 22.989 25.977 -1.485 -1.236 -1.073 H3 GL2 21 GL2 HO3 HO3 H 0 1 N Y N 31.986 22.282 23.802 -2.788 -0.555 -2.837 HO3 GL2 22 GL2 H4 H4 H 0 1 N N N 33.372 20.367 25.598 -0.507 1.162 -2.693 H4 GL2 23 GL2 HO4 HO4 H 0 1 N Y N 31.247 19.608 25.523 0.397 -0.525 -3.956 HO4 GL2 24 GL2 H5 H5 H 0 1 N N N 31.488 21.382 27.792 1.028 -0.952 -1.115 H5 GL2 25 GL2 H61 H61 H 0 1 N N N 32.143 19.347 29.054 2.106 -0.373 -3.272 H61 GL2 26 GL2 H62 H62 H 0 1 N N N 31.173 19.035 27.717 1.996 1.355 -2.862 H62 GL2 27 GL2 HO6 HO6 H 0 1 N Y N 33.099 17.713 27.685 4.037 0.446 -2.348 HO6 GL2 28 GL2 HN2 HN2 H 0 1 N N N 35.887 23.333 27.450 -0.118 2.370 1.765 HN2 GL2 29 GL2 HN31 HN31 H 0 0 N N N 32.601 25.608 30.656 0.697 -1.408 4.032 HN31 GL2 30 GL2 HN32 HN32 H 0 0 N N N 34.073 26.145 30.205 -0.223 -2.353 3.094 HN32 GL2 31 # # 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 GL2 C1 C2 SING N N 1 GL2 C1 O5 SING N N 2 GL2 C1 N2 SING N N 3 GL2 C1 C7 SING N N 4 GL2 C2 O2 SING N N 5 GL2 C2 C3 SING N N 6 GL2 C2 H2 SING N N 7 GL2 O2 HO2 SING N N 8 GL2 C3 O3 SING N N 9 GL2 C3 C4 SING N N 10 GL2 C3 H3 SING N N 11 GL2 O3 HO3 SING N N 12 GL2 C4 O4 SING N N 13 GL2 C4 C5 SING N N 14 GL2 C4 H4 SING N N 15 GL2 O4 HO4 SING N N 16 GL2 C5 C6 SING N N 17 GL2 C5 O5 SING N N 18 GL2 C5 H5 SING N N 19 GL2 C6 O6 SING N N 20 GL2 C6 H61 SING N N 21 GL2 C6 H62 SING N N 22 GL2 O6 HO6 SING N N 23 GL2 N2 C8 SING N N 24 GL2 N2 HN2 SING N N 25 GL2 C8 O8 DOUB N N 26 GL2 C8 N1 SING N N 27 GL2 N1 C7 SING N N 28 GL2 N1 N3 SING N N 29 GL2 C7 O7 DOUB N N 30 GL2 N3 HN31 SING N N 31 GL2 N3 HN32 SING N N 32 # # 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 GL2 SMILES ACDLabs 10.04 "O=C2N(C(=O)NC21OC(C(O)C(O)C1O)CO)N" GL2 SMILES_CANONICAL CACTVS 3.341 "NN1C(=O)N[C@@]2(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1=O" GL2 SMILES CACTVS 3.341 "NN1C(=O)N[C]2(O[CH](CO)[CH](O)[CH](O)[CH]2O)C1=O" GL2 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)N)O)O)O)O" GL2 SMILES "OpenEye OEToolkits" 1.5.0 "C(C1C(C(C(C2(O1)C(=O)N(C(=O)N2)N)O)O)O)O" GL2 InChI InChI 1.03 "InChI=1S/C8H13N3O7/c9-11-6(16)8(10-7(11)17)5(15)4(14)3(13)2(1-12)18-8/h2-5,12-15H,1,9H2,(H,10,17)/t2-,3-,4+,5-,8+/m1/s1" GL2 InChIKey InChI 1.03 KLJXQBRQPPSXPZ-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 GL2 "SYSTEMATIC NAME" ACDLabs 10.04 "(5S,7R,8S,9S,10R)-3-amino-8,9,10-trihydroxy-7-(hydroxymethyl)-6-oxa-1,3-diazaspiro[4.5]decane-2,4-dione" GL2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(5S,6R,7S,8S,9R)-3-amino-6,7,8-trihydroxy-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 GL2 "CARBOHYDRATE ISOMER" D PDB ? GL2 "CARBOHYDRATE RING" pyranose PDB ? GL2 "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 GL2 "Create component" 2000-09-15 RCSB GL2 "Modify descriptor" 2011-06-04 RCSB GL2 "Other modification" 2020-07-03 RCSB GL2 "Modify name" 2020-07-17 RCSB GL2 "Modify synonyms" 2020-07-17 RCSB GL2 "Modify linking type" 2020-07-17 RCSB GL2 "Modify leaving atom flag" 2020-07-17 RCSB ##