data_NGY # _chem_comp.id NGY _chem_comp.name 2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucopyranose _chem_comp.type "D-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C8 H15 N O9 S" _chem_comp.mon_nstd_parent_comp_id NDG _chem_comp.pdbx_synonyms ;2-(acetylamino)-2-deoxy-6-O-sulfo-alpha-D-glucopyranose; N-acetyl-6-O-sulfo-alpha-D-glucosamine; 2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucose; 2-acetamido-2-deoxy-6-O-sulfo-D-glucose; 2-acetamido-2-deoxy-6-O-sulfo-glucose ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-06-13 _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 301.271 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NGY _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 2ERM _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 NGY "2-(acetylamino)-2-deoxy-6-O-sulfo-alpha-D-glucopyranose" PDB ? 2 NGY N-acetyl-6-O-sulfo-alpha-D-glucosamine PDB ? 3 NGY 2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucose PDB ? 4 NGY 2-acetamido-2-deoxy-6-O-sulfo-D-glucose PDB ? 5 NGY 2-acetamido-2-deoxy-6-O-sulfo-glucose 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 NGY O1 O1 O 0 1 N Y N 17.864 7.595 4.385 -1.536 1.007 1.749 O1 NGY 1 NGY C1 C1 C 0 1 N N S 18.729 6.587 3.904 -1.501 1.030 0.321 C1 NGY 2 NGY C2 C2 C 0 1 N N R 19.355 7.006 2.565 -2.412 -0.070 -0.230 C2 NGY 3 NGY C3 C3 C 0 1 N N R 18.458 6.712 1.353 -1.887 -1.434 0.226 C3 NGY 4 NGY C4 C4 C 0 1 N N S 17.828 5.315 1.470 -0.436 -1.593 -0.241 C4 NGY 5 NGY C5 C5 C 0 1 N N R 17.057 5.296 2.802 0.399 -0.434 0.310 C5 NGY 6 NGY C6 C6 C 0 1 N N N 16.211 4.057 3.083 1.836 -0.552 -0.201 C6 NGY 7 NGY O3 O3 O 0 1 N N N 19.242 6.769 0.173 -2.688 -2.470 -0.344 O3 NGY 8 NGY O4 O4 O 0 1 N N N 17.121 5.026 0.240 0.088 -2.831 0.241 O4 NGY 9 NGY O5 O5 O 0 1 N N N 18.051 5.349 3.812 -0.162 0.806 -0.126 O5 NGY 10 NGY O6 O6 O 0 1 N N N 14.977 4.192 2.429 2.642 0.460 0.405 O6 NGY 11 NGY N2 N N 0 1 N N N 19.675 8.429 2.628 -3.774 0.124 0.274 N2 NGY 12 NGY C7 C C 0 1 N N N 20.642 9.033 1.930 -4.616 0.962 -0.363 C7 NGY 13 NGY O7 O O 0 1 N N N 21.334 8.439 1.107 -4.247 1.554 -1.354 O7 NGY 14 NGY C8 CH3 C 0 1 N N N 20.848 10.523 2.186 -6.016 1.161 0.156 C8 NGY 15 NGY S S S 0 1 N N N 13.707 3.408 2.962 4.099 0.436 -0.034 S NGY 16 NGY O7A O7 O 0 1 N N N 12.721 3.688 1.962 4.785 1.359 0.801 O7A NGY 17 NGY O8 O8 O 0 1 N N N 14.138 2.038 3.045 4.463 -0.933 -0.143 O8 NGY 18 NGY O9 O9 O 0 1 N N N 13.438 4.041 4.227 4.154 1.009 -1.443 O9 NGY 19 NGY H1 H1 H 0 1 N N N 19.552 6.453 4.621 -1.845 2.000 -0.036 H1 NGY 20 NGY H2 H2 H 0 1 N N N 20.264 6.405 2.417 -2.417 -0.027 -1.320 H2 NGY 21 NGY H3 H3 H 0 1 N N N 17.654 7.461 1.317 -1.928 -1.496 1.314 H3 NGY 22 NGY H4 H4 H 0 1 N N N 18.530 4.471 1.543 -0.401 -1.581 -1.331 H4 NGY 23 NGY H5 H5 H 0 1 N N N 16.345 6.134 2.768 0.396 -0.471 1.400 H5 NGY 24 NGY H61 H6 H 0 1 N N N 16.731 3.162 2.712 2.233 -1.535 0.055 H61 NGY 25 NGY H62 H6A H 0 1 N N N 16.049 3.954 4.166 1.848 -0.426 -1.284 H62 NGY 26 NGY HO3 HO3 H 0 1 N Y N 18.671 6.782 -0.586 -2.411 -3.363 -0.097 HO3 NGY 27 NGY HN2 HN H 0 1 N N N 19.127 8.997 3.242 -4.069 -0.350 1.067 HN2 NGY 28 NGY H81 HH3 H 0 1 N N N 20.898 10.706 3.270 -6.164 0.550 1.047 H81 NGY 29 NGY H82 HH3A H 0 1 N N N 21.787 10.849 1.716 -6.165 2.211 0.407 H82 NGY 30 NGY H83 HH3B H 0 1 N N N 20.007 11.088 1.757 -6.734 0.866 -0.610 H83 NGY 31 NGY HO4 H13 H 0 1 N Y N 16.190 4.963 0.417 1.005 -2.998 -0.018 HO4 NGY 32 NGY H14 H14 H 0 1 N N N 13.379 3.380 4.906 5.044 1.040 -1.821 H14 NGY 33 NGY HO1 H15 H 0 1 N Y N 17.670 7.436 5.301 -0.981 1.679 2.167 HO1 NGY 34 # # 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 NGY O1 C1 SING N N 1 NGY C1 C2 SING N N 2 NGY C1 O5 SING N N 3 NGY C1 H1 SING N N 4 NGY C2 C3 SING N N 5 NGY C2 N2 SING N N 6 NGY C2 H2 SING N N 7 NGY C3 C4 SING N N 8 NGY C3 O3 SING N N 9 NGY C3 H3 SING N N 10 NGY C4 C5 SING N N 11 NGY C4 O4 SING N N 12 NGY C4 H4 SING N N 13 NGY C5 C6 SING N N 14 NGY C5 O5 SING N N 15 NGY C5 H5 SING N N 16 NGY C6 O6 SING N N 17 NGY C6 H61 SING N N 18 NGY C6 H62 SING N N 19 NGY O3 HO3 SING N N 20 NGY O4 HO4 SING N N 21 NGY O6 S SING N N 22 NGY N2 C7 SING N N 23 NGY N2 HN2 SING N N 24 NGY C7 O7 DOUB N N 25 NGY C7 C8 SING N N 26 NGY C8 H81 SING N N 27 NGY C8 H82 SING N N 28 NGY C8 H83 SING N N 29 NGY S O7A DOUB N N 30 NGY S O8 DOUB N N 31 NGY S O9 SING N N 32 NGY O9 H14 SING N N 33 NGY O1 HO1 SING N N 34 # # 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 NGY SMILES ACDLabs 10.04 "O=S(=O)(O)OCC1OC(O)C(NC(=O)C)C(O)C1O" NGY SMILES_CANONICAL CACTVS 3.341 "CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@@H]1O" NGY SMILES CACTVS 3.341 "CC(=O)N[CH]1[CH](O)O[CH](CO[S](O)(=O)=O)[CH](O)[CH]1O" NGY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)COS(=O)(=O)O)O)O" NGY SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)NC1C(C(C(OC1O)COS(=O)(=O)O)O)O" NGY InChI InChI 1.03 "InChI=1S/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)/t4-,5-,6-,7-,8+/m1/s1" NGY InChIKey InChI 1.03 WJFVEEAIYIOATH-PVFLNQBWSA-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 NGY "SYSTEMATIC NAME" ACDLabs 10.04 "2-(acetylamino)-2-deoxy-6-O-sulfo-alpha-D-glucopyranose" NGY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxy-oxan-2-yl]methyl hydrogen sulfate" NGY "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DGlcpNAc[6S]a NGY "COMMON NAME" GMML 1.0 N-acetyl-6-sulfo-a-D-glucopyranose NGY "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-D-GlcpNAc6SO3 # _pdbx_chem_comp_related.comp_id NGY _pdbx_chem_comp_related.related_comp_id NDG _pdbx_chem_comp_related.relationship_type "Carbohydrate core" _pdbx_chem_comp_related.details ? # # loop_ _pdbx_chem_comp_atom_related.ordinal _pdbx_chem_comp_atom_related.comp_id _pdbx_chem_comp_atom_related.atom_id _pdbx_chem_comp_atom_related.related_comp_id _pdbx_chem_comp_atom_related.related_atom_id _pdbx_chem_comp_atom_related.related_type 1 NGY C7 NDG C7 "Carbohydrate core" 2 NGY C1 NDG C1 "Carbohydrate core" 3 NGY C2 NDG C2 "Carbohydrate core" 4 NGY C3 NDG C3 "Carbohydrate core" 5 NGY C4 NDG C4 "Carbohydrate core" 6 NGY C5 NDG C5 "Carbohydrate core" 7 NGY C6 NDG C6 "Carbohydrate core" 8 NGY C8 NDG C8 "Carbohydrate core" 9 NGY N2 NDG N2 "Carbohydrate core" 10 NGY O7 NDG O7 "Carbohydrate core" 11 NGY O1 NDG O1 "Carbohydrate core" 12 NGY O3 NDG O3 "Carbohydrate core" 13 NGY O4 NDG O4 "Carbohydrate core" 14 NGY O5 NDG O5 "Carbohydrate core" 15 NGY O6 NDG O6 "Carbohydrate core" 16 NGY H1 NDG H1 "Carbohydrate core" 17 NGY HO4 NDG HO4 "Carbohydrate core" 18 NGY HO1 NDG HO1 "Carbohydrate core" 19 NGY H2 NDG H2 "Carbohydrate core" 20 NGY H3 NDG H3 "Carbohydrate core" 21 NGY H4 NDG H4 "Carbohydrate core" 22 NGY H5 NDG H5 "Carbohydrate core" 23 NGY H61 NDG H61 "Carbohydrate core" 24 NGY H62 NDG H62 "Carbohydrate core" 25 NGY H81 NDG H81 "Carbohydrate core" 26 NGY H82 NDG H82 "Carbohydrate core" 27 NGY H83 NDG H83 "Carbohydrate core" 28 NGY HN2 NDG HN2 "Carbohydrate core" 29 NGY HO3 NDG HO3 "Carbohydrate core" # # 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 NGY "CARBOHYDRATE ISOMER" D PDB ? NGY "CARBOHYDRATE RING" pyranose PDB ? NGY "CARBOHYDRATE ANOMER" alpha PDB ? NGY "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 NGY "Create component" 2008-06-13 RCSB NGY "Modify descriptor" 2011-06-04 RCSB NGY "Other modification" 2020-07-03 RCSB NGY "Modify parent residue" 2020-07-17 RCSB NGY "Modify name" 2020-07-17 RCSB NGY "Modify synonyms" 2020-07-17 RCSB NGY "Modify linking type" 2020-07-17 RCSB NGY "Modify atom id" 2020-07-17 RCSB NGY "Modify component atom id" 2020-07-17 RCSB NGY "Modify leaving atom flag" 2020-07-17 RCSB ##