data_NGO # _chem_comp.id NGO _chem_comp.name "2-METHYL-4,5-DIHYDRO-(1,2-DIDEOXY-ALPHA-D-GLUCOPYRANOSO)[2,1-D]-1,3-OXAZOLE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H14 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N-ACETYLGLUCOSAMINE-OXAZOLINIUM ION INTERMEDIATE" _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2000-08-25 _chem_comp.pdbx_modified_date 2021-03-01 _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 204.200 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NGO _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 1E6Z _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 NGO C1 C1 C 0 1 N N R 42.891 74.324 51.785 0.638 -0.769 -1.015 C1 NGO 1 NGO C2 C2 C 0 1 N N R 42.663 75.706 52.506 1.101 0.673 -0.823 C2 NGO 2 NGO C3 C3 C 0 1 N N R 43.746 76.733 52.135 0.219 1.495 0.104 C3 NGO 3 NGO C4 C4 C 0 1 N N S 45.129 76.048 52.325 -1.254 1.132 -0.057 C4 NGO 4 NGO C5 C5 C 0 1 N N R 45.245 74.745 51.491 -1.392 -0.387 0.084 C5 NGO 5 NGO C6 C6 C 0 1 N N N 45.694 73.515 52.248 -2.873 -0.771 0.095 C6 NGO 6 NGO C7 C7 C 0 1 N N N 40.863 75.130 51.372 2.436 -0.735 0.313 C7 NGO 7 NGO C8 C8 C 0 1 N N N 39.464 75.196 50.822 3.613 -1.300 1.066 C8 NGO 8 NGO N2 N2 N 1 1 N N N 41.378 76.111 52.145 2.406 0.469 -0.144 N2 NGO 9 NGO O1 O1 O 0 1 N N N 41.683 74.076 51.114 1.319 -1.448 0.052 O1 NGO 10 NGO O3 O3 O 0 1 N N N 43.626 77.880 52.981 0.393 2.882 -0.195 O3 NGO 11 NGO O4 O4 O 0 1 N N N 46.162 76.939 51.940 -2.024 1.783 0.955 O4 NGO 12 NGO O5 O5 O 0 1 N N N 43.991 74.414 50.861 -0.743 -1.002 -1.020 O5 NGO 13 NGO O6 O6 O 0 1 N N N 47.103 73.354 52.192 -3.001 -2.172 0.343 O6 NGO 14 NGO HC1 HC1 H 0 1 N N N 43.149 73.504 52.495 1.049 -1.137 -1.956 HC1 NGO 15 NGO HC2 HC2 H 0 1 N N N 42.746 75.612 53.613 1.231 1.173 -1.783 HC2 NGO 16 NGO HC3 HC3 H 0 1 N N N 43.633 77.071 51.078 0.520 1.313 1.136 HC3 NGO 17 NGO HC4 HC4 H 0 1 N N N 45.228 75.782 53.403 -1.603 1.444 -1.042 HC4 NGO 18 NGO HC5 HC5 H 0 1 N N N 46.041 74.994 50.751 -0.922 -0.713 1.012 HC5 NGO 19 NGO HC61 1HC6 H 0 0 N N N 45.326 73.527 53.300 -3.387 -0.215 0.879 HC61 NGO 20 NGO HC62 2HC6 H 0 0 N N N 45.164 72.600 51.891 -3.317 -0.531 -0.871 HC62 NGO 21 NGO HC81 1HC8 H 0 0 N N N 39.039 74.386 50.184 3.487 -1.110 2.132 HC81 NGO 22 NGO HC82 2HC8 H 0 0 N N N 38.769 75.351 51.680 3.674 -2.374 0.893 HC82 NGO 23 NGO HC83 3HC8 H 0 0 N N N 39.364 76.155 50.263 4.529 -0.823 0.718 HC83 NGO 24 NGO HN HN H 0 1 N N N 40.898 76.974 52.401 3.113 1.128 -0.060 HN NGO 25 NGO HO3 HO3 H 0 1 N N N 44.295 78.514 52.751 -0.180 3.372 0.411 HO3 NGO 26 NGO HO4 HO4 H 0 1 N N N 47.006 76.520 52.056 -2.946 1.526 0.814 HO4 NGO 27 NGO HO6 HO6 H 0 1 N N N 47.385 72.581 52.667 -3.947 -2.371 0.341 HO6 NGO 28 # # 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 NGO C1 C2 SING N N 1 NGO C1 O1 SING N N 2 NGO C1 O5 SING N N 3 NGO C1 HC1 SING N N 4 NGO C2 C3 SING N N 5 NGO C2 N2 SING N N 6 NGO C2 HC2 SING N N 7 NGO C3 C4 SING N N 8 NGO C3 O3 SING N N 9 NGO C3 HC3 SING N N 10 NGO C4 C5 SING N N 11 NGO C4 O4 SING N N 12 NGO C4 HC4 SING N N 13 NGO C5 C6 SING N N 14 NGO C5 O5 SING N N 15 NGO C5 HC5 SING N N 16 NGO C6 O6 SING N N 17 NGO C6 HC61 SING N N 18 NGO C6 HC62 SING N N 19 NGO C7 C8 SING N N 20 NGO C7 N2 DOUB N N 21 NGO C7 O1 SING N N 22 NGO C8 HC81 SING N N 23 NGO C8 HC82 SING N N 24 NGO C8 HC83 SING N N 25 NGO N2 HN SING N N 26 NGO O3 HO3 SING N N 27 NGO O4 HO4 SING N N 28 NGO O6 HO6 SING N N 29 # # 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 NGO SMILES ACDLabs 10.04 "O1C(=[NH+]C2C(O)C(O)C(OC12)CO)C" NGO SMILES_CANONICAL CACTVS 3.341 "CC1=[NH+][C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O1" NGO SMILES CACTVS 3.341 "CC1=[NH+][CH]2[CH](O)[CH](O)[CH](CO)O[CH]2O1" NGO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1=[NH+][C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O1)CO)O)O" NGO SMILES "OpenEye OEToolkits" 1.5.0 "CC1=[NH+]C2C(C(C(OC2O1)CO)O)O" NGO InChI InChI 1.03 "InChI=1S/C8H13NO5/c1-3-9-5-7(12)6(11)4(2-10)14-8(5)13-3/h4-8,10-12H,2H2,1H3/p+1/t4-,5-,6-,7-,8+/m1/s1" NGO InChIKey InChI 1.03 PDBSWNMXMILYCQ-PVFLNQBWSA-O # # 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 NGO "SYSTEMATIC NAME" ACDLabs 10.04 "(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-1-ium" NGO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[5,6-d][1,3]oxazol-1-ium-6,7-diol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NGO "Create component" 2000-08-25 EBI NGO "Modify descriptor" 2011-06-04 RCSB NGO "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id NGO _pdbx_chem_comp_synonyms.name "N-ACETYLGLUCOSAMINE-OXAZOLINIUM ION INTERMEDIATE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##