data_6S2 # _chem_comp.id 6S2 _chem_comp.name "methyl 2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyranoside" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C9 H17 N O9 S" _chem_comp.mon_nstd_parent_comp_id NAG _chem_comp.pdbx_synonyms ;methyl 2-(acetylamino)-2-deoxy-6-O-sulfo-beta-D-glucopyranoside; methyl 2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucoside; methyl 2-acetamido-2-deoxy-6-O-sulfo-D-glucoside; methyl 2-acetamido-2-deoxy-6-O-sulfo-glucoside ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-04 _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 315.298 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6S2 _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 4Y1X _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 6S2 "methyl 2-(acetylamino)-2-deoxy-6-O-sulfo-beta-D-glucopyranoside" PDB ? 2 6S2 "methyl 2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucoside" PDB ? 3 6S2 "methyl 2-acetamido-2-deoxy-6-O-sulfo-D-glucoside" PDB ? 4 6S2 "methyl 2-acetamido-2-deoxy-6-O-sulfo-glucoside" 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 6S2 O4 O1 O 0 1 N N N 23.887 0.540 -17.244 -0.283 -3.049 -0.283 O4 6S2 1 6S2 C1 C11 C 0 1 N N R 24.078 4.658 -17.993 1.452 0.747 -0.424 C1 6S2 2 6S2 O1 O11 O 0 1 N N N 23.712 5.890 -18.612 1.957 2.007 0.024 O1 6S2 3 6S2 O5 O51 O 0 1 N N N 24.380 3.702 -19.008 0.111 0.580 0.040 O5 6S2 4 6S2 C5 C51 C 0 1 N N R 24.773 2.444 -18.467 -0.502 -0.643 -0.376 C5 6S2 5 6S2 C6 C61 C 0 1 N N N 25.325 1.577 -19.592 -1.937 -0.700 0.153 C6 6S2 6 6S2 O6 O61 O 0 1 N N N 24.355 1.483 -20.633 -2.710 0.337 -0.455 O6 6S2 7 6S2 C4 C41 C 0 1 N N S 23.558 1.820 -17.789 0.294 -1.826 0.180 C4 6S2 8 6S2 C3 C31 C 0 1 N N R 23.073 2.731 -16.665 1.744 -1.729 -0.305 C3 6S2 9 6S2 O3 O31 O 0 1 N N N 21.810 2.250 -16.189 2.512 -2.789 0.268 O3 6S2 10 6S2 C2 C21 C 0 1 N N R 22.923 4.183 -17.116 2.327 -0.380 0.130 C2 6S2 11 6S2 N2 N2 N 0 1 N N N 22.857 5.041 -15.947 3.689 -0.244 -0.392 N2 6S2 12 6S2 C7 C7 C 0 1 N N N 22.246 6.223 -15.968 4.569 0.567 0.226 C7 6S2 13 6S2 C8 C8 C 0 1 N N N 22.517 7.114 -14.792 5.971 0.707 -0.311 C8 6S2 14 6S2 O7 O7 O 0 1 N N N 21.514 6.563 -16.883 4.234 1.184 1.214 O7 6S2 15 6S2 S1 S1 S 0 1 N N N 24.608 0.568 -21.839 -4.162 0.374 0.000 S1 6S2 16 6S2 O21 O21 O 0 1 N N N 23.431 0.598 -22.735 -4.577 -0.979 0.128 O21 6S2 17 6S2 O8 O8 O 0 1 N N N 24.833 -0.816 -21.361 -4.179 0.963 1.404 O8 6S2 18 6S2 O9 O9 O 0 1 N N N 25.801 1.041 -22.575 -4.821 1.314 -0.837 O9 6S2 19 6S2 C10 C10 C 0 1 N N N 24.753 6.861 -18.532 1.278 3.136 -0.529 C10 6S2 20 6S2 H1 H12 H 0 1 N N N 24.960 4.811 -17.353 1.466 0.717 -1.513 H1 6S2 21 6S2 H5 H13 H 0 1 N N N 25.562 2.588 -17.714 -0.514 -0.691 -1.465 H5 6S2 22 6S2 H61 H14 H 0 1 N N N 25.548 0.572 -19.206 -2.375 -1.668 -0.088 H61 6S2 23 6S2 H62 H15 H 0 1 N N N 26.246 2.030 -19.987 -1.931 -0.563 1.234 H62 6S2 24 6S2 H4 H16 H 0 1 N N N 22.753 1.717 -18.532 0.271 -1.801 1.269 H4 6S2 25 6S2 H3 H17 H 0 1 N N N 23.811 2.697 -15.850 1.771 -1.805 -1.392 H3 6S2 26 6S2 HO3 H18 H 0 1 N Y N 21.500 2.812 -15.488 2.194 -3.673 0.039 HO3 6S2 27 6S2 H2 H19 H 0 1 N N N 21.989 4.274 -17.690 2.346 -0.326 1.218 H2 6S2 28 6S2 HN2 H20 H 0 1 N N N 23.285 4.733 -15.097 3.957 -0.738 -1.183 HN2 6S2 29 6S2 H81 H21 H 0 1 N N N 21.967 8.059 -14.913 5.932 1.088 -1.331 H81 6S2 30 6S2 H82 H22 H 0 1 N N N 22.188 6.613 -13.869 6.532 1.400 0.315 H82 6S2 31 6S2 H83 H23 H 0 1 N N N 23.595 7.323 -14.731 6.461 -0.267 -0.306 H83 6S2 32 6S2 H24 H24 H 0 1 N N N 24.426 7.791 -19.021 1.721 4.052 -0.140 H24 6S2 33 6S2 H25 H25 H 0 1 N N N 24.985 7.064 -17.476 1.371 3.120 -1.615 H25 6S2 34 6S2 H26 H26 H 0 1 N N N 25.652 6.477 -19.037 0.224 3.096 -0.254 H26 6S2 35 6S2 HO4 H2 H 0 1 N Y N 23.120 0.167 -16.826 -1.204 -3.175 -0.016 HO4 6S2 36 6S2 H1A H1 H 0 1 N N N 24.173 -1.391 -21.731 -5.062 1.032 1.791 H1A 6S2 37 # # 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 6S2 O21 S1 DOUB N N 1 6S2 O9 S1 DOUB N N 2 6S2 S1 O8 SING N N 3 6S2 S1 O6 SING N N 4 6S2 O6 C6 SING N N 5 6S2 C6 C5 SING N N 6 6S2 O5 C5 SING N N 7 6S2 O5 C1 SING N N 8 6S2 O1 C10 SING N N 9 6S2 O1 C1 SING N N 10 6S2 C5 C4 SING N N 11 6S2 C1 C2 SING N N 12 6S2 C4 O4 SING N N 13 6S2 C4 C3 SING N N 14 6S2 C2 C3 SING N N 15 6S2 C2 N2 SING N N 16 6S2 O7 C7 DOUB N N 17 6S2 C3 O3 SING N N 18 6S2 C7 N2 SING N N 19 6S2 C7 C8 SING N N 20 6S2 C1 H1 SING N N 21 6S2 C5 H5 SING N N 22 6S2 C6 H61 SING N N 23 6S2 C6 H62 SING N N 24 6S2 C4 H4 SING N N 25 6S2 C3 H3 SING N N 26 6S2 O3 HO3 SING N N 27 6S2 C2 H2 SING N N 28 6S2 N2 HN2 SING N N 29 6S2 C8 H81 SING N N 30 6S2 C8 H82 SING N N 31 6S2 C8 H83 SING N N 32 6S2 C10 H24 SING N N 33 6S2 C10 H25 SING N N 34 6S2 C10 H26 SING N N 35 6S2 O4 HO4 SING N N 36 6S2 O8 H1A 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 6S2 SMILES ACDLabs 12.01 "OC1C(OC(C(C1O)NC(C)=O)OC)COS(O)(=O)=O" 6S2 InChI InChI 1.03 "InChI=1S/C9H17NO9S/c1-4(11)10-6-8(13)7(12)5(19-9(6)17-2)3-18-20(14,15)16/h5-9,12-13H,3H2,1-2H3,(H,10,11)(H,14,15,16)/t5-,6-,7-,8-,9-/m1/s1" 6S2 InChIKey InChI 1.03 YXCFEMRJLRBLKN-JGKVKWKGSA-N 6S2 SMILES_CANONICAL CACTVS 3.385 "CO[C@@H]1O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1NC(C)=O" 6S2 SMILES CACTVS 3.385 "CO[CH]1O[CH](CO[S](O)(=O)=O)[CH](O)[CH](O)[CH]1NC(C)=O" 6S2 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC)COS(=O)(=O)O)O)O" 6S2 SMILES "OpenEye OEToolkits" 1.9.2 "CC(=O)NC1C(C(C(OC1OC)COS(=O)(=O)O)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 6S2 "SYSTEMATIC NAME" ACDLabs 12.01 "methyl 2-(acetylamino)-2-deoxy-6-O-sulfo-beta-D-glucopyranoside" 6S2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[(2R,3S,4R,5R,6R)-5-acetamido-6-methoxy-3,4-bis(oxidanyl)oxan-2-yl]methyl hydrogen sulfate" 6S2 "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 "DGlcpNAc[1Me,6S]b" 6S2 "COMMON NAME" GMML 1.0 1-methyl-N-acetyl-6-sulfo-b-D-glucopyranose # _pdbx_chem_comp_related.comp_id 6S2 _pdbx_chem_comp_related.related_comp_id NAG _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 6S2 C1 NAG C1 "Carbohydrate core" 2 6S2 C2 NAG C2 "Carbohydrate core" 3 6S2 C3 NAG C3 "Carbohydrate core" 4 6S2 C4 NAG C4 "Carbohydrate core" 5 6S2 C5 NAG C5 "Carbohydrate core" 6 6S2 C6 NAG C6 "Carbohydrate core" 7 6S2 C7 NAG C7 "Carbohydrate core" 8 6S2 C8 NAG C8 "Carbohydrate core" 9 6S2 N2 NAG N2 "Carbohydrate core" 10 6S2 O4 NAG O4 "Carbohydrate core" 11 6S2 O1 NAG O1 "Carbohydrate core" 12 6S2 O3 NAG O3 "Carbohydrate core" 13 6S2 O5 NAG O5 "Carbohydrate core" 14 6S2 O6 NAG O6 "Carbohydrate core" 15 6S2 O7 NAG O7 "Carbohydrate core" 16 6S2 H1 NAG H1 "Carbohydrate core" 17 6S2 H5 NAG H5 "Carbohydrate core" 18 6S2 H61 NAG H61 "Carbohydrate core" 19 6S2 H62 NAG H62 "Carbohydrate core" 20 6S2 H4 NAG H4 "Carbohydrate core" 21 6S2 H3 NAG H3 "Carbohydrate core" 22 6S2 HO3 NAG HO3 "Carbohydrate core" 23 6S2 H2 NAG H2 "Carbohydrate core" 24 6S2 HO4 NAG HO4 "Carbohydrate core" 25 6S2 HN2 NAG HN2 "Carbohydrate core" 26 6S2 H81 NAG H81 "Carbohydrate core" 27 6S2 H82 NAG H82 "Carbohydrate core" 28 6S2 H83 NAG H83 "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 6S2 "CARBOHYDRATE ISOMER" D PDB ? 6S2 "CARBOHYDRATE RING" pyranose PDB ? 6S2 "CARBOHYDRATE ANOMER" beta PDB ? 6S2 "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 6S2 "Create component" 2015-03-04 PDBJ 6S2 "Initial release" 2016-04-06 RCSB 6S2 "Other modification" 2020-07-03 RCSB 6S2 "Modify parent residue" 2020-07-17 RCSB 6S2 "Modify name" 2020-07-17 RCSB 6S2 "Modify synonyms" 2020-07-17 RCSB 6S2 "Modify internal type" 2020-07-17 RCSB 6S2 "Modify linking type" 2020-07-17 RCSB 6S2 "Modify atom id" 2020-07-17 RCSB 6S2 "Modify component atom id" 2020-07-17 RCSB 6S2 "Modify leaving atom flag" 2020-07-17 RCSB ##