data_SG6 # _chem_comp.id SG6 _chem_comp.name 4-O-acetyl-6-O-sulfamoyl-alpha-D-galactopyranose _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 GLA _chem_comp.pdbx_synonyms "4-O-acetyl-6-O-sulfamoyl-alpha-D-galactose; 4-O-acetyl-6-O-sulfamoyl-D-galactose; 4-O-acetyl-6-O-sulfamoyl-galactose" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-08-30 _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 SG6 _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 3T84 _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 SG6 4-O-acetyl-6-O-sulfamoyl-alpha-D-galactose PDB ? 2 SG6 4-O-acetyl-6-O-sulfamoyl-D-galactose PDB ? 3 SG6 4-O-acetyl-6-O-sulfamoyl-galactose 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 SG6 C1 C1 C 0 1 N N S 16.828 -0.916 11.737 1.471 -2.145 -0.717 C1 SG6 1 SG6 O5 O5 O 0 1 N N N 16.778 -0.736 13.136 0.289 -1.342 -0.744 O5 SG6 2 SG6 C2 C2 C 0 1 N N R 16.306 0.235 11.009 2.696 -1.243 -0.553 C2 SG6 3 SG6 C3 C3 C 0 1 N N R 16.972 1.490 11.279 2.546 -0.419 0.730 C3 SG6 4 SG6 C4 C4 C 0 1 N N R 17.029 1.747 12.734 1.241 0.380 0.660 C4 SG6 5 SG6 C5 C5 C 0 1 N N R 17.389 0.503 13.548 0.071 -0.585 0.449 C5 SG6 6 SG6 O1 O1A O 0 1 N Y N 18.102 -1.275 11.262 1.401 -3.059 0.380 O1 SG6 7 SG6 O2 O2A O 0 1 N N N 16.209 -0.049 9.646 3.874 -2.048 -0.468 O2 SG6 8 SG6 O3 O3A O 0 1 N N N 16.518 2.541 10.469 3.650 0.480 0.853 O3 SG6 9 SG6 O4 O4A O 0 1 N N N 15.898 2.435 13.223 1.303 1.316 -0.448 O4 SG6 10 SG6 C4B C4B C 0 1 N N N 14.850 4.077 14.602 1.893 3.561 -1.289 C4B SG6 11 SG6 C4C C4C C 0 1 N N N 16.051 3.448 13.975 1.798 2.537 -0.188 C4C SG6 12 SG6 O4D O4D O 0 1 N N N 17.199 3.812 14.364 2.165 2.814 0.929 O4D SG6 13 SG6 C6 C5A C 0 1 N N N 17.432 0.612 15.070 -1.229 0.210 0.318 C6 SG6 14 SG6 O6 O5B O 0 1 N N N 16.223 0.977 15.623 -2.334 -0.693 0.236 O6 SG6 15 SG6 S5C S5C S 0 1 N N N 15.438 0.096 16.513 -3.686 -0.007 0.103 S5C SG6 16 SG6 O5D O5D O 0 1 N N N 14.074 0.418 16.950 -4.667 -1.026 0.238 O5D SG6 17 SG6 O5E O5E O 0 1 N N N 16.057 0.677 17.703 -3.638 1.141 0.939 O5E SG6 18 SG6 N5F N5F N 0 1 N N N 15.814 -1.429 16.449 -3.801 0.550 -1.452 N5F SG6 19 SG6 H1 H1 H 0 1 N N N 16.165 -1.771 11.538 1.552 -2.703 -1.650 H1 SG6 20 SG6 H2 H2 H 0 1 N N N 15.293 0.404 11.402 2.773 -0.573 -1.409 H2 SG6 21 SG6 H3 H3 H 0 1 N N N 18.024 1.412 10.969 2.519 -1.086 1.591 H3 SG6 22 SG6 H4 H4 H 0 1 N N N 17.869 2.441 12.880 1.098 0.927 1.592 H4 SG6 23 SG6 H5 H5 H 0 1 N N N 18.446 0.461 13.248 -0.000 -1.262 1.301 H5 SG6 24 SG6 HO1 HO1A H 0 1 N Y N 18.070 -1.381 10.318 0.647 -3.662 0.342 HO1 SG6 25 SG6 HO2 HO2A H 0 1 N Y N 15.868 0.710 9.187 4.030 -2.601 -1.246 HO2 SG6 26 SG6 HO3 HO3A H 0 1 N Y N 16.988 3.337 10.689 4.511 0.041 0.896 HO3 SG6 27 SG6 H4B H4B H 0 1 N N N 15.171 4.810 15.357 1.517 3.133 -2.218 H4B SG6 28 SG6 H4BA H4BA H 0 0 N N N 14.256 4.585 13.828 1.298 4.435 -1.025 H4BA SG6 29 SG6 H4BB H4BB H 0 0 N N N 14.238 3.300 15.083 2.934 3.857 -1.420 H4BB SG6 30 SG6 H61 H5A H 0 1 N N N 17.715 -0.370 15.478 -1.351 0.854 1.189 H61 SG6 31 SG6 H62 H5AA H 0 1 N N N 18.178 1.374 15.340 -1.192 0.821 -0.584 H62 SG6 32 SG6 HN5F HN5F H 0 0 N N N 15.234 -1.943 17.081 -4.669 0.617 -1.880 HN5F SG6 33 SG6 HN5A HN5A H 0 0 N N N 15.674 -1.768 15.519 -3.001 0.811 -1.935 HN5A SG6 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 SG6 C1 O5 SING N N 1 SG6 C1 C2 SING N N 2 SG6 C1 O1 SING N N 3 SG6 O5 C5 SING N N 4 SG6 C2 C3 SING N N 5 SG6 C2 O2 SING N N 6 SG6 C3 C4 SING N N 7 SG6 C3 O3 SING N N 8 SG6 C4 C5 SING N N 9 SG6 C4 O4 SING N N 10 SG6 C5 C6 SING N N 11 SG6 O4 C4C SING N N 12 SG6 C4B C4C SING N N 13 SG6 C4C O4D DOUB N N 14 SG6 C6 O6 SING N N 15 SG6 O6 S5C SING N N 16 SG6 S5C O5D DOUB N N 17 SG6 S5C O5E DOUB N N 18 SG6 S5C N5F SING N N 19 SG6 C1 H1 SING N N 20 SG6 C2 H2 SING N N 21 SG6 C3 H3 SING N N 22 SG6 C4 H4 SING N N 23 SG6 C5 H5 SING N N 24 SG6 O1 HO1 SING N N 25 SG6 O2 HO2 SING N N 26 SG6 O3 HO3 SING N N 27 SG6 C4B H4B SING N N 28 SG6 C4B H4BA SING N N 29 SG6 C4B H4BB SING N N 30 SG6 C6 H61 SING N N 31 SG6 C6 H62 SING N N 32 SG6 N5F HN5F SING N N 33 SG6 N5F HN5A 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 SG6 SMILES ACDLabs 12.01 "O=S(=O)(OCC1OC(O)C(O)C(O)C1OC(=O)C)N" SG6 InChI InChI 1.03 "InChI=1S/C8H15NO9S/c1-3(10)17-7-4(2-16-19(9,14)15)18-8(13)6(12)5(7)11/h4-8,11-13H,2H2,1H3,(H2,9,14,15)/t4-,5-,6-,7+,8+/m1/s1" SG6 InChIKey InChI 1.03 FXBYYANFSLVRSY-YQXRAVKXSA-N SG6 SMILES_CANONICAL CACTVS 3.370 "CC(=O)O[C@@H]1[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]1CO[S](N)(=O)=O" SG6 SMILES CACTVS 3.370 "CC(=O)O[CH]1[CH](O)[CH](O)[CH](O)O[CH]1CO[S](N)(=O)=O" SG6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CC(=O)O[C@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O)COS(=O)(=O)N" SG6 SMILES "OpenEye OEToolkits" 1.7.2 "CC(=O)OC1C(OC(C(C1O)O)O)COS(=O)(=O)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 SG6 "SYSTEMATIC NAME" ACDLabs 12.01 4-O-acetyl-6-O-sulfamoyl-alpha-D-galactopyranose SG6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "[(2R,3R,4R,5R,6S)-4,5,6-tris(oxidanyl)-2-(sulfamoyloxymethyl)oxan-3-yl] ethanoate" # _pdbx_chem_comp_related.comp_id SG6 _pdbx_chem_comp_related.related_comp_id GLA _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 SG6 C1 GLA C1 "Carbohydrate core" 2 SG6 C2 GLA C2 "Carbohydrate core" 3 SG6 C3 GLA C3 "Carbohydrate core" 4 SG6 C4 GLA C4 "Carbohydrate core" 5 SG6 C5 GLA C5 "Carbohydrate core" 6 SG6 C6 GLA C6 "Carbohydrate core" 7 SG6 O1 GLA O1 "Carbohydrate core" 8 SG6 O2 GLA O2 "Carbohydrate core" 9 SG6 O3 GLA O3 "Carbohydrate core" 10 SG6 O4 GLA O4 "Carbohydrate core" 11 SG6 O5 GLA O5 "Carbohydrate core" 12 SG6 O6 GLA O6 "Carbohydrate core" 13 SG6 H1 GLA H1 "Carbohydrate core" 14 SG6 H2 GLA H2 "Carbohydrate core" 15 SG6 H3 GLA H3 "Carbohydrate core" 16 SG6 H4 GLA H4 "Carbohydrate core" 17 SG6 H5 GLA H5 "Carbohydrate core" 18 SG6 H61 GLA H61 "Carbohydrate core" 19 SG6 H62 GLA H62 "Carbohydrate core" 20 SG6 HO1 GLA HO1 "Carbohydrate core" 21 SG6 HO2 GLA HO2 "Carbohydrate core" 22 SG6 HO3 GLA 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 SG6 "CARBOHYDRATE ISOMER" D PDB ? SG6 "CARBOHYDRATE RING" pyranose PDB ? SG6 "CARBOHYDRATE ANOMER" alpha PDB ? SG6 "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 SG6 "Create component" 2011-08-30 PDBJ SG6 "Other modification" 2020-07-03 RCSB SG6 "Modify parent residue" 2020-07-17 RCSB SG6 "Modify synonyms" 2020-07-17 RCSB SG6 "Modify linking type" 2020-07-17 RCSB SG6 "Modify atom id" 2020-07-17 RCSB SG6 "Modify component atom id" 2020-07-17 RCSB SG6 "Modify leaving atom flag" 2020-07-17 RCSB ##