data_GL9 # _chem_comp.id GL9 _chem_comp.name "N-[(5S,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-2,4-dioxo-6-oxa-1,3-diazaspiro[4.5]dec-3-yl]acetamide" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C10 H15 N3 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N-(8,9,10-TRIHYDROXY-7-HYDROXYMETHYL-2,4-DIOXO-6-OXA-1,3-DIAZA-SPIRO[4.5]DEC-3-YL-ACETAMIDE" _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 305.241 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GL9 _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 1FU4 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id GL9 _pdbx_chem_comp_synonyms.name "N-(8,9,10-TRIHYDROXY-7-HYDROXYMETHYL-2,4-DIOXO-6-OXA-1,3-DIAZA-SPIRO[4.5]DEC-3-YL-ACETAMIDE" _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 GL9 C1 C1 C 0 1 N N S 33.943 22.978 27.699 -0.087 -0.919 -0.363 C1 GL9 1 GL9 C2 C2 C 0 1 N N R 34.100 23.196 26.175 1.350 -1.008 -0.866 C2 GL9 2 GL9 O2 O2 O 0 1 N N N 34.222 24.567 25.939 2.248 -1.001 0.245 O2 GL9 3 GL9 C3 C3 C 0 1 N N S 32.837 22.587 25.433 1.642 0.196 -1.768 C3 GL9 4 GL9 O3 O3 O 0 1 N N N 32.922 22.609 24.032 2.924 0.042 -2.380 O3 GL9 5 GL9 C4 C4 C 0 1 N N S 32.686 21.151 25.862 0.560 0.268 -2.852 C4 GL9 6 GL9 O4 O4 O 0 1 N N N 31.601 20.638 25.190 0.731 1.459 -3.622 O4 GL9 7 GL9 C5 C5 C 0 1 N N R 32.449 21.109 27.367 -0.816 0.284 -2.183 C5 GL9 8 GL9 C6 C6 C 0 1 N N N 32.221 19.701 27.775 -1.900 0.401 -3.257 C6 GL9 9 GL9 O6 O6 O 0 1 N N N 33.307 18.913 27.391 -3.186 0.424 -2.634 O6 GL9 10 GL9 O5 O5 O 0 1 N N N 33.633 21.611 28.016 -1.008 -0.920 -1.444 O5 GL9 11 GL9 N2 N2 N 0 1 N N N 35.182 23.324 28.277 -0.373 -2.027 0.559 N2 GL9 12 GL9 C8 C8 C 0 1 N N N 34.977 24.377 29.070 -0.669 -1.467 1.747 C8 GL9 13 GL9 O8 O8 O 0 1 N N N 35.947 24.948 29.559 -0.957 -2.104 2.741 O8 GL9 14 GL9 N1 N1 N 0 1 N N N 33.708 24.790 29.261 -0.610 -0.130 1.711 N1 GL9 15 GL9 C7 C7 C 0 1 N N N 33.040 23.932 28.458 -0.273 0.318 0.484 C7 GL9 16 GL9 O7 O7 O 0 1 N N N 31.829 23.952 28.351 -0.140 1.472 0.137 O7 GL9 17 GL9 N3 N3 N 0 1 N N N 33.320 25.703 29.979 -0.873 0.699 2.808 N3 GL9 18 GL9 C9 C9 C 0 1 N N N 32.453 25.778 31.002 0.126 1.057 3.637 C9 GL9 19 GL9 O9 O9 O 0 1 N N N 31.740 26.763 31.178 1.254 0.662 3.432 O9 GL9 20 GL9 C10 C10 C 0 1 N N N 32.349 24.659 32.008 -0.155 1.950 4.818 C10 GL9 21 GL9 H2 H2 H 0 1 N N N 35.009 22.683 25.784 1.481 -1.929 -1.434 H2 GL9 22 GL9 HO2 HO2 H 0 1 N Y N 34.318 24.700 25.003 3.143 -1.053 -0.117 HO2 GL9 23 GL9 H3 H3 H 0 1 N N N 31.966 23.224 25.715 1.626 1.110 -1.175 H3 GL9 24 GL9 HO3 HO3 H 0 1 N Y N 32.165 22.244 23.587 3.058 0.815 -2.946 HO3 GL9 25 GL9 H4 H4 H 0 1 N N N 33.598 20.553 25.630 0.638 -0.601 -3.504 H4 GL9 26 GL9 HO4 HO4 H 0 1 N Y N 31.505 19.732 25.460 0.027 1.466 -4.286 HO4 GL9 27 GL9 H5 H5 H 0 1 N N N 31.563 21.725 27.648 -0.881 1.137 -1.508 H5 GL9 28 GL9 H61 H61 H 0 1 N N N 32.003 19.611 28.864 -1.754 1.322 -3.822 H61 GL9 29 GL9 H62 H62 H 0 1 N N N 31.255 19.302 27.383 -1.837 -0.452 -3.931 H62 GL9 30 GL9 HO6 HO6 H 0 1 N Y N 33.161 18.011 27.652 -3.839 0.498 -3.344 HO6 GL9 31 GL9 HN2 HN2 H 0 1 N N N 35.912 23.485 27.583 -0.352 -2.974 0.352 HN2 GL9 32 GL9 HN3 HN3 H 0 1 N N N 33.802 26.547 29.671 -1.776 1.015 2.972 HN3 GL9 33 GL9 H101 H101 H 0 0 N N N 31.629 24.721 32.857 0.768 2.130 5.367 H101 GL9 34 GL9 H102 H102 H 0 0 N N N 32.153 23.710 31.454 -0.560 2.899 4.467 H102 GL9 35 GL9 H103 H103 H 0 0 N N N 33.365 24.471 32.426 -0.880 1.467 5.473 H103 GL9 36 # # 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 GL9 C1 C2 SING N N 1 GL9 C1 O5 SING N N 2 GL9 C1 N2 SING N N 3 GL9 C1 C7 SING N N 4 GL9 C2 O2 SING N N 5 GL9 C2 C3 SING N N 6 GL9 C2 H2 SING N N 7 GL9 O2 HO2 SING N N 8 GL9 C3 O3 SING N N 9 GL9 C3 C4 SING N N 10 GL9 C3 H3 SING N N 11 GL9 O3 HO3 SING N N 12 GL9 C4 O4 SING N N 13 GL9 C4 C5 SING N N 14 GL9 C4 H4 SING N N 15 GL9 O4 HO4 SING N N 16 GL9 C5 C6 SING N N 17 GL9 C5 O5 SING N N 18 GL9 C5 H5 SING N N 19 GL9 C6 O6 SING N N 20 GL9 C6 H61 SING N N 21 GL9 C6 H62 SING N N 22 GL9 O6 HO6 SING N N 23 GL9 N2 C8 SING N N 24 GL9 N2 HN2 SING N N 25 GL9 C8 O8 DOUB N N 26 GL9 C8 N1 SING N N 27 GL9 N1 C7 SING N N 28 GL9 N1 N3 SING N N 29 GL9 C7 O7 DOUB N N 30 GL9 N3 C9 SING N N 31 GL9 N3 HN3 SING N N 32 GL9 C9 O9 DOUB N N 33 GL9 C9 C10 SING N N 34 GL9 C10 H101 SING N N 35 GL9 C10 H102 SING N N 36 GL9 C10 H103 SING N N 37 # # 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 GL9 SMILES ACDLabs 10.04 "O=C2N(C(=O)NC21OC(C(O)C(O)C1O)CO)NC(=O)C" GL9 SMILES_CANONICAL CACTVS 3.341 "CC(=O)NN1C(=O)N[C@@]2(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1=O" GL9 SMILES CACTVS 3.341 "CC(=O)NN1C(=O)N[C]2(O[CH](CO)[CH](O)[CH](O)[CH]2O)C1=O" GL9 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)NN1C(=O)[C@@]2([C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)NC1=O" GL9 SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)NN1C(=O)C2(C(C(C(C(O2)CO)O)O)O)NC1=O" GL9 InChI InChI 1.03 "InChI=1S/C10H15N3O8/c1-3(15)12-13-8(19)10(11-9(13)20)7(18)6(17)5(16)4(2-14)21-10/h4-7,14,16-18H,2H2,1H3,(H,11,20)(H,12,15)/t4-,5-,6+,7-,10+/m1/s1" GL9 InChIKey InChI 1.03 MAHIOGAAEAWGLR-UTAYWCBXSA-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 GL9 "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(5S,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-2,4-dioxo-6-oxa-1,3-diazaspiro[4.5]dec-3-yl]acetamide" GL9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(5S,6R,7S,8S,9R)-6,7,8-trihydroxy-9-(hydroxymethyl)-2,4-dioxo-10-oxa-1,3-diazaspiro[4.5]decan-3-yl]ethanamide" # # 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 GL9 "CARBOHYDRATE ISOMER" D PDB ? GL9 "CARBOHYDRATE RING" pyranose PDB ? GL9 "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 GL9 "Create component" 2000-09-15 EBI GL9 "Modify descriptor" 2011-06-04 RCSB GL9 "Other modification" 2020-07-03 RCSB GL9 "Modify name" 2020-07-17 RCSB GL9 "Modify synonyms" 2020-07-17 RCSB GL9 "Modify linking type" 2020-07-17 RCSB GL9 "Modify leaving atom flag" 2020-07-17 RCSB ##