data_NGZ # _chem_comp.id NGZ _chem_comp.name 2-acetamido-2-deoxy-alpha-L-glucopyranose _chem_comp.type "L-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C8 H15 N O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;N-acetyl-alpha-L-glucosamine; 2-acetamido-2-deoxy-alpha-L-glucose; 2-acetamido-2-deoxy-L-glucose; 2-acetamido-2-deoxy-glucose; 2-(ACETYLAMINO)-2-DEOXY-ALPHA-L-GLUCOPYRANOSE ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-06-10 _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 221.208 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NGZ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1W0Q _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 NGZ N-acetyl-alpha-L-glucosamine PDB ? 2 NGZ 2-acetamido-2-deoxy-alpha-L-glucose PDB ? 3 NGZ 2-acetamido-2-deoxy-L-glucose PDB ? 4 NGZ 2-acetamido-2-deoxy-glucose PDB ? 5 NGZ "2-(ACETYLAMINO)-2-DEOXY-ALPHA-L-GLUCOPYRANOSE" PDB ? # # 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 NGZ C1 C1 C 0 1 N N R 14.345 -17.281 -2.241 -0.207 1.202 -0.140 C1 NGZ 1 NGZ C2 C2 C 0 1 N N S 13.267 -17.942 -1.297 -0.859 -0.132 0.234 C2 NGZ 2 NGZ C3 C3 C 0 1 N N S 13.749 -19.331 -0.791 0.010 -1.280 -0.290 C3 NGZ 3 NGZ C4 C4 C 0 1 N N R 15.133 -19.224 -0.080 1.422 -1.142 0.287 C4 NGZ 4 NGZ C5 C5 C 0 1 N N S 16.185 -18.523 -1.026 1.986 0.231 -0.088 C5 NGZ 5 NGZ C6 C6 C 0 1 N N N 16.964 -17.352 -0.378 3.372 0.401 0.535 C6 NGZ 6 NGZ C7 C7 C 0 1 N N N 10.648 -17.407 -1.369 -3.250 0.334 0.261 C7 NGZ 7 NGZ C8 C8 C 0 1 N N N 10.822 -16.179 -0.488 -4.621 0.252 -0.360 C8 NGZ 8 NGZ N2 N2 N 0 1 N N N 11.888 -18.003 -1.856 -2.191 -0.212 -0.370 N2 NGZ 9 NGZ O3 O3 O 0 1 N N N 12.800 -19.900 0.101 -0.553 -2.529 0.117 O3 NGZ 10 NGZ O4 O4 O 0 1 N N N 15.533 -20.588 0.262 2.260 -2.166 -0.252 O4 NGZ 11 NGZ O5 O5 O 0 1 N N N 15.598 -18.036 -2.274 1.115 1.253 0.402 O5 NGZ 12 NGZ O6 O6 O 0 1 N N N 17.833 -16.696 -1.305 3.947 1.632 0.091 O6 NGZ 13 NGZ O7 O7 O 0 1 N N N 9.991 -17.008 -2.548 -3.100 0.891 1.328 O7 NGZ 14 NGZ O1 O1 O 0 1 N Y N 13.938 -17.156 -3.271 -0.144 1.320 -1.562 O1 NGZ 15 NGZ H1 H1 H 0 1 N N N 14.579 -16.312 -1.776 -0.798 2.022 0.268 H1 NGZ 16 NGZ H2 H2 H 0 1 N N N 13.217 -17.298 -0.407 -0.944 -0.205 1.318 H2 NGZ 17 NGZ H3 H3 H 0 1 N N N 13.871 -19.985 -1.667 0.054 -1.236 -1.378 H3 NGZ 18 NGZ H4 H4 H 0 1 N N N 15.021 -18.620 0.832 1.383 -1.235 1.372 H4 NGZ 19 NGZ H5 H5 H 0 1 N N N 16.929 -19.291 -1.284 2.063 0.309 -1.173 H5 NGZ 20 NGZ H61 H61 H 0 1 N N N 16.241 -16.618 0.009 3.284 0.413 1.621 H61 NGZ 21 NGZ H62 H62 H 0 1 N N N 17.567 -17.746 0.453 4.011 -0.429 0.232 H62 NGZ 22 NGZ H81 H81 H 0 1 N N N 10.394 -15.301 -0.993 -5.119 -0.657 -0.023 H81 NGZ 23 NGZ H82 H82 H 0 1 N N N 10.305 -16.339 0.470 -5.208 1.121 -0.061 H82 NGZ 24 NGZ H83 H83 H 0 1 N N N 11.893 -16.009 -0.303 -4.528 0.233 -1.446 H83 NGZ 25 NGZ HN2 HN2 H 0 1 N N N 11.797 -18.536 -2.697 -2.312 -0.657 -1.223 HN2 NGZ 26 NGZ HO3 HO3 H 0 1 N Y N 13.112 -20.747 0.398 -0.053 -3.301 -0.181 HO3 NGZ 27 NGZ HO4 HB H 0 1 N Y N 16.376 -20.571 0.700 3.171 -2.138 0.071 HO4 NGZ 28 NGZ HO6 HO6 H 0 1 N Y N 18.289 -15.987 -0.866 4.829 1.805 0.447 HO6 NGZ 29 NGZ HO1 HO1 H 0 1 N Y N 14.598 -16.758 -3.826 0.259 2.143 -1.871 HO1 NGZ 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 NGZ C1 C2 SING N N 1 NGZ C1 O5 SING N N 2 NGZ C1 O1 SING N N 3 NGZ C1 H1 SING N N 4 NGZ C2 C3 SING N N 5 NGZ C2 N2 SING N N 6 NGZ C2 H2 SING N N 7 NGZ C3 C4 SING N N 8 NGZ C3 O3 SING N N 9 NGZ C3 H3 SING N N 10 NGZ C4 C5 SING N N 11 NGZ C4 O4 SING N N 12 NGZ C4 H4 SING N N 13 NGZ C5 C6 SING N N 14 NGZ C5 O5 SING N N 15 NGZ C5 H5 SING N N 16 NGZ C6 O6 SING N N 17 NGZ C6 H61 SING N N 18 NGZ C6 H62 SING N N 19 NGZ C7 C8 SING N N 20 NGZ C7 N2 SING N N 21 NGZ C7 O7 DOUB N N 22 NGZ C8 H81 SING N N 23 NGZ C8 H82 SING N N 24 NGZ C8 H83 SING N N 25 NGZ N2 HN2 SING N N 26 NGZ O3 HO3 SING N N 27 NGZ O4 HO4 SING N N 28 NGZ O6 HO6 SING N N 29 NGZ O1 HO1 SING N N 30 # # 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 NGZ SMILES ACDLabs 12.01 "C1(C(C(C(C(CO)O1)O)O)NC(C)=O)O" NGZ InChI InChI 1.03 "InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8+/m0/s1" NGZ InChIKey InChI 1.03 OVRNDRQMDRJTHS-DMHSOCPYSA-N NGZ SMILES_CANONICAL CACTVS 3.385 "CC(=O)N[C@@H]1[C@H](O)O[C@@H](CO)[C@H](O)[C@H]1O" NGZ SMILES CACTVS 3.385 "CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O" NGZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)N[C@H]1[C@@H]([C@H]([C@@H](O[C@H]1O)CO)O)O" NGZ SMILES "OpenEye OEToolkits" 1.7.6 "CC(=O)NC1C(C(C(OC1O)CO)O)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 NGZ "SYSTEMATIC NAME" ACDLabs 12.01 "2-(acetylamino)-2-deoxy-alpha-L-glucopyranose" NGZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[(2R,3S,4S,5R,6S)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]ethanamide" NGZ "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 LGlcpNAca NGZ "COMMON NAME" GMML 1.0 N-acetyl-a-L-glucopyranosamine NGZ "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-L-GlcpNAc NGZ "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 GlcNAc # # 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 NGZ "CARBOHYDRATE ISOMER" L PDB ? NGZ "CARBOHYDRATE RING" pyranose PDB ? NGZ "CARBOHYDRATE ANOMER" alpha PDB ? NGZ "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 NGZ "Create component" 2004-06-10 EBI NGZ "Modify descriptor" 2011-06-04 RCSB NGZ "Modify internal type" 2018-09-20 RCSB NGZ "Other modification" 2019-08-12 RCSB NGZ "Other modification" 2019-12-19 RCSB NGZ "Other modification" 2020-07-03 RCSB NGZ "Modify name" 2020-07-17 RCSB NGZ "Modify synonyms" 2020-07-17 RCSB NGZ "Modify atom id" 2020-07-17 RCSB NGZ "Modify component atom id" 2020-07-17 RCSB ##