data_SG4 # _chem_comp.id SG4 _chem_comp.name "3,4-di-O-acetyl-6-O-sulfamoyl-alpha-D-glucopyranose" _chem_comp.type "D-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C10 H17 N O10 S" _chem_comp.mon_nstd_parent_comp_id GLC _chem_comp.pdbx_synonyms ;3,4-di-O-acetyl-6-O-sulfamoyl-alpha-D-glucose; 3,4-di-O-acetyl-6-O-sulfamoyl-D-glucose; 3,4-di-O-acetyl-6-O-sulfamoyl-glucose ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-08-19 _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 343.308 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SG4 _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 3T82 _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 SG4 "3,4-di-O-acetyl-6-O-sulfamoyl-alpha-D-glucose" PDB ? 2 SG4 "3,4-di-O-acetyl-6-O-sulfamoyl-D-glucose" PDB ? 3 SG4 "3,4-di-O-acetyl-6-O-sulfamoyl-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 SG4 C1 C1 C 0 1 N N S 17.148 2.309 11.726 1.071 -2.448 -0.277 C1 SG4 1 SG4 O1 O1 O 0 1 N Y N 18.430 1.940 11.402 1.203 -2.718 1.120 O1 SG4 2 SG4 C2 C2 C 0 1 N N R 16.533 3.475 10.913 2.234 -1.566 -0.738 C2 SG4 3 SG4 O2 O2 O 0 1 N N N 16.429 3.332 9.550 3.472 -2.216 -0.447 O2 SG4 4 SG4 C3 C3 C 0 1 N N R 16.861 4.861 11.468 2.172 -0.226 0.001 C3 SG4 5 SG4 O3 O3 O 0 1 N N N 16.160 5.915 10.862 3.227 0.646 -0.484 O3 SG4 6 SG4 C4 C4 C 0 1 N N R 17.012 4.948 12.986 0.810 0.426 -0.257 C4 SG4 7 SG4 O4 O4 O 0 1 N N N 17.553 6.117 13.528 0.713 1.662 0.499 O4 SG4 8 SG4 C5 C5 C 0 1 N N R 17.414 3.653 13.708 -0.298 -0.534 0.187 C5 SG4 9 SG4 O5 O5 O 0 1 N N N 16.802 2.461 13.143 -0.164 -1.770 -0.517 O5 SG4 10 SG4 C6 C6 C 0 1 N N N 17.325 3.773 15.207 -1.662 0.085 -0.123 C6 SG4 11 SG4 O6 O6 O 0 1 N N N 16.016 4.026 15.639 -2.695 -0.756 0.395 O6 SG4 12 SG4 OAB OAB O 0 1 N N N 16.162 3.688 17.991 -4.044 1.175 0.311 OAB SG4 13 SG4 NAH NAH N 0 1 N N N 15.767 1.737 16.565 -4.445 -0.502 -1.456 NAH SG4 14 SG4 SAI SAI S 0 1 N N N 15.465 3.252 16.787 -4.102 -0.235 0.142 SAI SG4 15 SG4 OAQ OAQ O 0 1 N N N 14.032 3.577 16.871 -4.979 -1.071 0.886 OAQ SG4 16 SG4 OAW OAW O 0 1 N N N 15.609 7.113 13.815 -0.616 2.462 -1.075 OAW SG4 17 SG4 CAX CAX C 0 1 N N N 16.872 7.133 13.862 -0.050 2.636 -0.022 CAX SG4 18 SG4 CAY CAY C 0 1 N N N 16.728 6.817 10.152 4.409 0.583 0.149 CAY SG4 19 SG4 OAZ OAZ O 0 1 N N N 17.962 6.748 9.907 4.557 -0.175 1.078 OAZ SG4 20 SG4 CBA CBA C 0 1 N N N 17.592 8.348 14.352 -0.198 3.947 0.706 CBA SG4 21 SG4 CBB CBB C 0 1 N N N 15.897 7.961 9.624 5.551 1.458 -0.299 CBB SG4 22 SG4 H1 H1 H 0 1 N N N 16.669 1.374 11.399 1.084 -3.386 -0.831 H1 SG4 23 SG4 HO1 HO1 H 0 1 N Y N 18.704 1.221 11.960 0.498 -3.273 1.482 HO1 SG4 24 SG4 H2 H2 H 0 1 N N N 15.457 3.375 11.121 2.157 -1.394 -1.812 H2 SG4 25 SG4 HO2 HO2 H 0 1 N Y N 16.038 4.114 9.178 3.577 -3.075 -0.879 HO2 SG4 26 SG4 H3 H3 H 0 1 N N N 17.896 5.027 11.134 2.301 -0.393 1.071 H3 SG4 27 SG4 H4 H4 H 0 1 N N N 15.951 5.070 13.248 0.704 0.640 -1.320 H4 SG4 28 SG4 H5 H5 H 0 1 N N N 18.486 3.504 13.511 -0.215 -0.714 1.258 H5 SG4 29 SG4 H61 H6 H 0 1 N N N 17.666 2.828 15.656 -1.729 1.069 0.341 H61 SG4 30 SG4 H62 H6A H 0 1 N N N 17.968 4.604 15.531 -1.780 0.183 -1.202 H62 SG4 31 SG4 HNAH HNAH H 0 0 N N N 15.401 1.208 17.331 -5.360 -0.660 -1.736 HNAH SG4 32 SG4 HNAA HNAA H 0 0 N N N 15.338 1.433 15.715 -3.730 -0.499 -2.112 HNAA SG4 33 SG4 HBA HBA H 0 1 N N N 16.861 9.122 14.627 0.781 4.412 0.821 HBA SG4 34 SG4 HBAA HBAA H 0 0 N N N 18.197 8.085 15.233 -0.849 4.608 0.134 HBAA SG4 35 SG4 HBAB HBAB H 0 0 N N N 18.249 8.730 13.557 -0.634 3.769 1.689 HBAB SG4 36 SG4 HBB HBB H 0 1 N N N 16.537 8.643 9.044 5.232 2.069 -1.143 HBB SG4 37 SG4 HBBA HBBA H 0 0 N N N 15.100 7.567 8.977 5.857 2.106 0.522 HBBA SG4 38 SG4 HBBB HBBB H 0 0 N N N 15.448 8.508 10.467 6.392 0.833 -0.601 HBBB SG4 39 # # 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 SG4 C1 O1 SING N N 1 SG4 C1 C2 SING N N 2 SG4 C1 O5 SING N N 3 SG4 C2 O2 SING N N 4 SG4 C2 C3 SING N N 5 SG4 C3 O3 SING N N 6 SG4 C3 C4 SING N N 7 SG4 O3 CAY SING N N 8 SG4 C4 O4 SING N N 9 SG4 C4 C5 SING N N 10 SG4 O4 CAX SING N N 11 SG4 C5 O5 SING N N 12 SG4 C5 C6 SING N N 13 SG4 C6 O6 SING N N 14 SG4 O6 SAI SING N N 15 SG4 OAB SAI DOUB N N 16 SG4 NAH SAI SING N N 17 SG4 SAI OAQ DOUB N N 18 SG4 OAW CAX DOUB N N 19 SG4 CAX CBA SING N N 20 SG4 CAY OAZ DOUB N N 21 SG4 CAY CBB SING N N 22 SG4 C1 H1 SING N N 23 SG4 O1 HO1 SING N N 24 SG4 C2 H2 SING N N 25 SG4 O2 HO2 SING N N 26 SG4 C3 H3 SING N N 27 SG4 C4 H4 SING N N 28 SG4 C5 H5 SING N N 29 SG4 C6 H61 SING N N 30 SG4 C6 H62 SING N N 31 SG4 NAH HNAH SING N N 32 SG4 NAH HNAA SING N N 33 SG4 CBA HBA SING N N 34 SG4 CBA HBAA SING N N 35 SG4 CBA HBAB SING N N 36 SG4 CBB HBB SING N N 37 SG4 CBB HBBA SING N N 38 SG4 CBB HBBB SING N N 39 # # 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 SG4 SMILES ACDLabs 12.01 "O=S(=O)(OCC1OC(O)C(O)C(OC(=O)C)C1OC(=O)C)N" SG4 InChI InChI 1.03 "InChI=1S/C10H17NO10S/c1-4(12)19-8-6(3-18-22(11,16)17)21-10(15)7(14)9(8)20-5(2)13/h6-10,14-15H,3H2,1-2H3,(H2,11,16,17)/t6-,7-,8-,9-,10+/m1/s1" SG4 InChIKey InChI 1.03 XQYNJXXCRGRITM-IGORNWKESA-N SG4 SMILES_CANONICAL CACTVS 3.370 "CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO[S](N)(=O)=O)[C@H]1OC(C)=O" SG4 SMILES CACTVS 3.370 "CC(=O)O[CH]1[CH](O)[CH](O)O[CH](CO[S](N)(=O)=O)[CH]1OC(C)=O" SG4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CC(=O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1OC(=O)C)O)O)COS(=O)(=O)N" SG4 SMILES "OpenEye OEToolkits" 1.7.2 "CC(=O)OC1C(OC(C(C1OC(=O)C)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 SG4 "SYSTEMATIC NAME" ACDLabs 12.01 "3,4-di-O-acetyl-6-O-sulfamoyl-alpha-D-glucopyranose" SG4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "[(2R,3R,4R,5R,6S)-4-acetyloxy-5,6-bis(oxidanyl)-2-(sulfamoyloxymethyl)oxan-3-yl] ethanoate" SG4 "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 "DGlcp[3Ac,4Ac]a" SG4 "COMMON NAME" GMML 1.0 3-acetyl-4-acetyl-a-D-glucopyranose # _pdbx_chem_comp_related.comp_id SG4 _pdbx_chem_comp_related.related_comp_id GLC _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 SG4 C1 GLC C1 "Carbohydrate core" 2 SG4 C2 GLC C2 "Carbohydrate core" 3 SG4 C3 GLC C3 "Carbohydrate core" 4 SG4 C4 GLC C4 "Carbohydrate core" 5 SG4 C5 GLC C5 "Carbohydrate core" 6 SG4 C6 GLC C6 "Carbohydrate core" 7 SG4 O1 GLC O1 "Carbohydrate core" 8 SG4 O2 GLC O2 "Carbohydrate core" 9 SG4 O3 GLC O3 "Carbohydrate core" 10 SG4 O4 GLC O4 "Carbohydrate core" 11 SG4 O5 GLC O5 "Carbohydrate core" 12 SG4 O6 GLC O6 "Carbohydrate core" 13 SG4 H1 GLC H1 "Carbohydrate core" 14 SG4 H2 GLC H2 "Carbohydrate core" 15 SG4 H3 GLC H3 "Carbohydrate core" 16 SG4 H4 GLC H4 "Carbohydrate core" 17 SG4 H5 GLC H5 "Carbohydrate core" 18 SG4 H61 GLC H61 "Carbohydrate core" 19 SG4 H62 GLC H62 "Carbohydrate core" 20 SG4 HO1 GLC HO1 "Carbohydrate core" 21 SG4 HO2 GLC HO2 "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 SG4 "CARBOHYDRATE ISOMER" D PDB ? SG4 "CARBOHYDRATE RING" pyranose PDB ? SG4 "CARBOHYDRATE ANOMER" alpha PDB ? SG4 "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 SG4 "Create component" 2011-08-19 PDBJ SG4 "Other modification" 2020-07-03 RCSB SG4 "Modify parent residue" 2020-07-17 RCSB SG4 "Modify synonyms" 2020-07-17 RCSB SG4 "Modify linking type" 2020-07-17 RCSB SG4 "Modify atom id" 2020-07-17 RCSB SG4 "Modify component atom id" 2020-07-17 RCSB SG4 "Modify leaving atom flag" 2020-07-17 RCSB ##