data_NBG # _chem_comp.id NBG _chem_comp.name N-acetyl-beta-D-glucopyranosylamine _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C8 H15 N O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "1-N-ACETYL-BETA-D-GLUCOSAMINE; N-acetyl-beta-D-glucosylamine; N-acetyl-D-glucosylamine; N-acetyl-glucosylamine" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 NBG _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 2PRJ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 NBG 1-N-ACETYL-BETA-D-GLUCOSAMINE PDB ? 2 NBG N-acetyl-beta-D-glucosylamine PDB ? 3 NBG N-acetyl-D-glucosylamine PDB ? 4 NBG N-acetyl-glucosylamine 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 NBG C1 C1 C 0 1 N N R 33.936 22.776 27.763 0.279 0.034 0.698 C1 NBG 1 NBG C2 C2 C 0 1 N N R 33.951 23.093 26.273 1.536 -0.311 -0.104 C2 NBG 2 NBG C3 C3 C 0 1 N N S 32.663 22.566 25.616 1.407 0.281 -1.512 C3 NBG 3 NBG C4 C4 C 0 1 N N S 32.443 21.100 25.979 0.088 -0.201 -2.127 C4 NBG 4 NBG C5 C5 C 0 1 N N R 32.354 20.962 27.539 -1.058 0.134 -1.171 C5 NBG 5 NBG C6 C6 C 0 1 N N N 32.148 19.535 27.933 -2.383 -0.313 -1.792 C6 NBG 6 NBG C7 C7 C 0 1 N N N 35.581 23.636 29.291 -0.194 0.128 3.086 C7 NBG 7 NBG C8 C8 C 0 1 N N N 37.103 23.837 29.569 -0.061 -0.419 4.484 C8 NBG 8 NBG N1 N1 N 0 1 N N N 35.279 23.030 28.147 0.408 -0.498 2.057 N1 NBG 9 NBG O3 O3 O 0 1 N N N 32.760 22.694 24.207 2.501 -0.155 -2.321 O3 NBG 10 NBG O2 O2 O 0 1 N N N 34.052 24.482 26.097 2.684 0.240 0.543 O2 NBG 11 NBG O4 O4 O 0 1 N N N 31.283 20.651 25.348 -0.124 0.453 -3.379 O4 NBG 12 NBG O5 O5 O 0 1 N N N 33.582 21.399 28.109 -0.865 -0.538 0.070 O5 NBG 13 NBG O6 O6 O 0 1 N N N 33.212 18.796 27.376 -3.457 0.004 -0.905 O6 NBG 14 NBG O7 O7 O 0 1 N N N 34.726 24.019 30.099 -0.842 1.134 2.888 O7 NBG 15 NBG H1 H1 H 0 1 N N N 33.154 23.382 28.278 0.164 1.117 0.743 H1 NBG 16 NBG H2 H2 H 0 1 N N N 34.826 22.597 25.792 1.641 -1.394 -0.172 H2 NBG 17 NBG H3 H3 H 0 1 N N N 31.799 23.164 25.989 1.407 1.369 -1.453 H3 NBG 18 NBG H4 H4 H 0 1 N N N 33.294 20.470 25.630 0.130 -1.279 -2.281 H4 NBG 19 NBG H5 H5 H 0 1 N N N 31.496 21.575 27.901 -1.084 1.210 -1.000 H5 NBG 20 NBG H61 H61 H 0 1 N N N 32.046 19.394 29.034 -2.532 0.200 -2.742 H61 NBG 21 NBG H62 H62 H 0 1 N N N 31.144 19.142 27.646 -2.359 -1.390 -1.961 H62 NBG 22 NBG H81 H81 H 0 1 N N N 37.356 24.345 30.528 -0.612 0.216 5.177 H81 NBG 23 NBG H82 H82 H 0 1 N N N 37.633 22.858 29.505 -0.468 -1.430 4.517 H82 NBG 24 NBG H83 H83 H 0 1 N N N 37.577 24.376 28.716 0.990 -0.441 4.768 H83 NBG 25 NBG HN1 HN1 H 0 1 N N N 36.073 22.761 27.566 0.926 -1.303 2.215 HN1 NBG 26 NBG HO3 HO3 H 0 1 N Y N 31.964 22.368 23.801 3.308 0.168 -1.898 HO3 NBG 27 NBG HO2 HO2 H 0 1 N Y N 34.061 24.679 25.167 2.727 -0.157 1.423 HO2 NBG 28 NBG HO4 HO4 H 0 1 N Y N 31.146 19.738 25.574 0.619 0.215 -3.949 HO4 NBG 29 NBG HO6 HO6 H 0 1 N Y N 33.081 17.889 27.626 -4.271 -0.293 -1.333 HO6 NBG 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 NBG C1 C2 SING N N 1 NBG C1 N1 SING N N 2 NBG C1 O5 SING N N 3 NBG C1 H1 SING N N 4 NBG C2 C3 SING N N 5 NBG C2 O2 SING N N 6 NBG C2 H2 SING N N 7 NBG C3 C4 SING N N 8 NBG C3 O3 SING N N 9 NBG C3 H3 SING N N 10 NBG C4 C5 SING N N 11 NBG C4 O4 SING N N 12 NBG C4 H4 SING N N 13 NBG C5 C6 SING N N 14 NBG C5 O5 SING N N 15 NBG C5 H5 SING N N 16 NBG C6 O6 SING N N 17 NBG C6 H61 SING N N 18 NBG C6 H62 SING N N 19 NBG C7 C8 SING N N 20 NBG C7 N1 SING N N 21 NBG C7 O7 DOUB N N 22 NBG C8 H81 SING N N 23 NBG C8 H82 SING N N 24 NBG C8 H83 SING N N 25 NBG N1 HN1 SING N N 26 NBG O3 HO3 SING N N 27 NBG O2 HO2 SING N N 28 NBG O4 HO4 SING N N 29 NBG O6 HO6 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 NBG SMILES ACDLabs 10.04 "O=C(NC1OC(C(O)C(O)C1O)CO)C" NBG SMILES_CANONICAL CACTVS 3.341 "CC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" NBG SMILES CACTVS 3.341 "CC(=O)N[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O" NBG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)N[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O" NBG SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)NC1C(C(C(C(O1)CO)O)O)O" NBG InChI InChI 1.03 "InChI=1S/C8H15NO6/c1-3(11)9-8-7(14)6(13)5(12)4(2-10)15-8/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8-/m1/s1" NBG InChIKey InChI 1.03 IBONACLSSOLHFU-JAJWTYFOSA-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 NBG "SYSTEMATIC NAME" ACDLabs 10.04 N-acetyl-beta-D-glucopyranosylamine NBG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanamide" NBG "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-D-Glcp1NAc # # 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 NBG "CARBOHYDRATE ISOMER" D PDB ? NBG "CARBOHYDRATE RING" pyranose PDB ? NBG "CARBOHYDRATE ANOMER" beta PDB ? NBG "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 NBG "Create component" 1999-07-08 RCSB NBG "Modify descriptor" 2011-06-04 RCSB NBG "Other modification" 2020-07-03 RCSB NBG "Modify name" 2020-07-17 RCSB NBG "Modify synonyms" 2020-07-17 RCSB NBG "Modify linking type" 2020-07-17 RCSB NBG "Modify leaving atom flag" 2020-07-17 RCSB ##