data_MG5 # _chem_comp.id MG5 _chem_comp.name "2,3,4-tri-O-propanoyl-6-O-sulfamoyl-beta-D-glucopyranose" _chem_comp.type "D-saccharide, beta linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C15 H25 N O11 S" _chem_comp.mon_nstd_parent_comp_id BGC _chem_comp.pdbx_synonyms ;2,3,4-tri-O-propanoyl-6-O-sulfamoyl-beta-D-glucose; 2,3,4-tri-O-propanoyl-6-O-sulfamoyl-D-glucose; 2,3,4-tri-O-propanoyl-6-O-sulfamoyl-glucose ; _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 427.424 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MG5 _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 3T83 _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 MG5 "2,3,4-tri-O-propanoyl-6-O-sulfamoyl-beta-D-glucose" PDB ? 2 MG5 "2,3,4-tri-O-propanoyl-6-O-sulfamoyl-D-glucose" PDB ? 3 MG5 "2,3,4-tri-O-propanoyl-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 MG5 O5 O5 O 0 1 N N N 16.947 0.299 13.308 0.482 -1.677 -0.090 O5 MG5 1 MG5 C1 C1 C 0 1 N N R 17.250 0.164 12.021 -0.865 -1.897 -0.514 C1 MG5 2 MG5 C2 C2 C 0 1 N N R 16.578 1.166 11.222 -1.771 -0.822 0.092 C2 MG5 3 MG5 O2 O2A O 0 1 N N N 16.638 0.971 9.850 -3.130 -1.007 -0.384 O2 MG5 4 MG5 C2B C2B C 0 1 N N N 15.641 1.164 9.076 -3.928 -1.801 0.347 C2B MG5 5 MG5 O2C O2C O 0 1 N N N 14.696 1.905 9.454 -3.506 -2.324 1.351 O2C MG5 6 MG5 C2D C2D C 0 1 N N N 15.876 0.936 7.608 -5.352 -2.041 -0.085 C2D MG5 7 MG5 C2E C2E C 0 1 N N N 15.944 2.133 6.721 -6.038 -2.975 0.914 C2E MG5 8 MG5 C3 C3 C 0 1 N N S 17.028 2.610 11.597 -1.264 0.560 -0.333 C3 MG5 9 MG5 O3 O3A O 0 1 N N N 16.331 3.660 10.997 -2.072 1.589 0.298 O3 MG5 10 MG5 C3B C3B C 0 1 N N N 16.899 4.500 10.208 -3.158 2.007 -0.373 C3B MG5 11 MG5 O3C O3C O 0 1 N N N 18.010 4.224 9.700 -3.424 1.529 -1.450 O3C MG5 12 MG5 C3D C3D C 0 1 N N N 16.033 5.595 9.637 -4.045 3.072 0.219 C3D MG5 13 MG5 C3E C3E C 0 1 N N N 16.481 6.249 8.345 -5.202 3.362 -0.739 C3E MG5 14 MG5 C4 C4 C 0 1 N N R 17.201 2.799 13.262 0.195 0.714 0.107 C4 MG5 15 MG5 O4 O4A O 0 1 N N N 17.954 3.912 13.660 0.709 1.991 -0.355 O4 MG5 16 MG5 C4B C4B C 0 1 N N N 17.389 5.034 13.937 1.661 2.571 0.392 C4B MG5 17 MG5 O4C O4C O 0 1 N N N 16.150 5.152 13.835 2.052 2.030 1.399 O4C MG5 18 MG5 C4D C4D C 0 1 N N N 18.245 6.215 14.309 2.242 3.898 -0.024 C4D MG5 19 MG5 C4E C4E C 0 1 N N N 19.353 6.570 13.359 3.299 4.333 0.992 C4E MG5 20 MG5 C5 C5 C 0 1 N N R 17.615 1.357 13.926 1.025 -0.421 -0.500 C5 MG5 21 MG5 C6 C5A C 0 1 N N N 17.465 1.487 15.426 2.472 -0.309 -0.017 C6 MG5 22 MG5 O6 O5B O 0 1 N N N 16.152 1.870 15.761 3.270 -1.297 -0.671 O6 MG5 23 MG5 S5C S5C S 0 1 N N N 15.531 1.129 16.898 4.737 -1.277 -0.264 S5C MG5 24 MG5 O5D O5D O 0 1 N N N 14.104 1.467 16.911 5.409 -2.169 -1.142 O5D MG5 25 MG5 O5E O5E O 0 1 N N N 16.248 1.517 18.105 5.095 0.091 -0.121 O5E MG5 26 MG5 N5F N5F N 0 1 N N N 15.820 -0.396 16.709 4.835 -1.946 1.247 N5F MG5 27 MG5 O1 O1A O 0 1 N Y N 17.362 -1.106 11.492 -1.298 -3.187 -0.076 O1 MG5 28 MG5 H1 H1 H 0 1 N N N 18.326 0.386 11.963 -0.917 -1.846 -1.601 H1 MG5 29 MG5 H2 H2 H 0 1 N N N 15.517 1.041 11.484 -1.752 -0.899 1.179 H2 MG5 30 MG5 H2D H2D H 0 1 N N N 16.842 0.418 7.517 -5.886 -1.092 -0.120 H2D MG5 31 MG5 H2DA H2DA H 0 0 N N N 15.041 0.318 7.245 -5.360 -2.499 -1.074 H2DA MG5 32 MG5 H2E H2E H 0 1 N N N 16.119 1.812 5.684 -6.031 -2.517 1.903 H2E MG5 33 MG5 H2EA H2EA H 0 0 N N N 14.995 2.686 6.778 -7.068 -3.149 0.602 H2EA MG5 34 MG5 H2EB H2EB H 0 0 N N N 16.768 2.784 7.047 -5.504 -3.925 0.949 H2EB MG5 35 MG5 H3 H3 H 0 1 N N N 18.023 2.700 11.136 -1.332 0.656 -1.416 H3 MG5 36 MG5 H3D H3D H 0 1 N N N 15.046 5.150 9.442 -4.442 2.726 1.173 H3D MG5 37 MG5 H3DA H3DA H 0 0 N N N 15.985 6.390 10.396 -3.465 3.982 0.375 H3DA MG5 38 MG5 H3E H3E H 0 1 N N N 15.755 7.023 8.054 -5.843 4.133 -0.311 H3E MG5 39 MG5 H3EA H3EA H 0 0 N N N 17.469 6.710 8.491 -4.805 3.709 -1.693 H3EA MG5 40 MG5 H3EB H3EB H 0 0 N N N 16.544 5.489 7.552 -5.781 2.453 -0.895 H3EB MG5 41 MG5 H4 H4 H 0 1 N N N 16.226 3.079 13.687 0.254 0.669 1.194 H4 MG5 42 MG5 H4D H4D H 0 1 N N N 17.581 7.089 14.374 2.702 3.800 -1.008 H4D MG5 43 MG5 H4DA H4DA H 0 0 N N N 18.711 5.985 15.279 1.449 4.645 -0.067 H4DA MG5 44 MG5 H4E H4E H 0 1 N N N 19.900 7.444 13.743 3.719 5.293 0.691 H4E MG5 45 MG5 H4EA H4EA H 0 0 N N N 20.043 5.718 13.266 2.839 4.431 1.976 H4EA MG5 46 MG5 H4EB H4EB H 0 0 N N N 18.928 6.808 12.373 4.092 3.587 1.035 H4EB MG5 47 MG5 H5 H5 H 0 1 N N N 18.668 1.095 13.744 0.998 -0.350 -1.587 H5 MG5 48 MG5 H61 H5A H 0 1 N N N 17.688 0.518 15.895 2.858 0.684 -0.251 H61 MG5 49 MG5 H62 H5AA H 0 1 N N N 18.167 2.250 15.793 2.509 -0.467 1.061 H62 MG5 50 MG5 HN5F HN5F H 0 0 N N N 15.411 -0.909 17.463 4.032 -2.259 1.692 HN5F MG5 51 MG5 HN5A HN5A H 0 0 N N N 15.426 -0.705 15.843 5.696 -2.025 1.688 HN5A MG5 52 MG5 HO1 HO1A H 0 1 N Y N 17.581 -1.047 10.569 -0.768 -3.918 -0.421 HO1 MG5 53 # # 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 MG5 O5 C1 SING N N 1 MG5 O5 C5 SING N N 2 MG5 C1 C2 SING N N 3 MG5 C1 O1 SING N N 4 MG5 C2 O2 SING N N 5 MG5 C2 C3 SING N N 6 MG5 O2 C2B SING N N 7 MG5 C2B O2C DOUB N N 8 MG5 C2B C2D SING N N 9 MG5 C2D C2E SING N N 10 MG5 C3 O3 SING N N 11 MG5 C3 C4 SING N N 12 MG5 O3 C3B SING N N 13 MG5 C3B O3C DOUB N N 14 MG5 C3B C3D SING N N 15 MG5 C3D C3E SING N N 16 MG5 C4 O4 SING N N 17 MG5 C4 C5 SING N N 18 MG5 O4 C4B SING N N 19 MG5 C4B O4C DOUB N N 20 MG5 C4B C4D SING N N 21 MG5 C4D C4E SING N N 22 MG5 C5 C6 SING N N 23 MG5 C6 O6 SING N N 24 MG5 O6 S5C SING N N 25 MG5 S5C O5D DOUB N N 26 MG5 S5C O5E DOUB N N 27 MG5 S5C N5F SING N N 28 MG5 C1 H1 SING N N 29 MG5 C2 H2 SING N N 30 MG5 C2D H2D SING N N 31 MG5 C2D H2DA SING N N 32 MG5 C2E H2E SING N N 33 MG5 C2E H2EA SING N N 34 MG5 C2E H2EB SING N N 35 MG5 C3 H3 SING N N 36 MG5 C3D H3D SING N N 37 MG5 C3D H3DA SING N N 38 MG5 C3E H3E SING N N 39 MG5 C3E H3EA SING N N 40 MG5 C3E H3EB SING N N 41 MG5 C4 H4 SING N N 42 MG5 C4D H4D SING N N 43 MG5 C4D H4DA SING N N 44 MG5 C4E H4E SING N N 45 MG5 C4E H4EA SING N N 46 MG5 C4E H4EB SING N N 47 MG5 C5 H5 SING N N 48 MG5 C6 H61 SING N N 49 MG5 C6 H62 SING N N 50 MG5 N5F HN5F SING N N 51 MG5 N5F HN5A SING N N 52 MG5 O1 HO1 SING N N 53 # # 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 MG5 SMILES ACDLabs 12.01 "O=S(=O)(OCC1OC(O)C(OC(=O)CC)C(OC(=O)CC)C1OC(=O)CC)N" MG5 InChI InChI 1.03 "InChI=1S/C15H25NO11S/c1-4-9(17)25-12-8(7-23-28(16,21)22)24-15(20)14(27-11(19)6-3)13(12)26-10(18)5-2/h8,12-15,20H,4-7H2,1-3H3,(H2,16,21,22)/t8-,12-,13+,14-,15-/m1/s1" MG5 InChIKey InChI 1.03 TUQHVAPJYYJQSN-VIPIRZDLSA-N MG5 SMILES_CANONICAL CACTVS 3.370 "CCC(=O)O[C@H]1[C@H](O)O[C@H](CO[S](N)(=O)=O)[C@@H](OC(=O)CC)[C@@H]1OC(=O)CC" MG5 SMILES CACTVS 3.370 "CCC(=O)O[CH]1[CH](O)O[CH](CO[S](N)(=O)=O)[CH](OC(=O)CC)[CH]1OC(=O)CC" MG5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCC(=O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1OC(=O)CC)OC(=O)CC)O)COS(=O)(=O)N" MG5 SMILES "OpenEye OEToolkits" 1.7.2 "CCC(=O)OC1C(OC(C(C1OC(=O)CC)OC(=O)CC)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 MG5 "SYSTEMATIC NAME" ACDLabs 12.01 "2,3,4-tri-O-propanoyl-6-O-sulfamoyl-beta-D-glucopyranose" MG5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "[(2R,3R,4S,5R,6R)-6-oxidanyl-4,5-di(propanoyloxy)-2-(sulfamoyloxymethyl)oxan-3-yl] propanoate" # _pdbx_chem_comp_related.comp_id MG5 _pdbx_chem_comp_related.related_comp_id BGC _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 MG5 C1 BGC C1 "Carbohydrate core" 2 MG5 C2 BGC C2 "Carbohydrate core" 3 MG5 C3 BGC C3 "Carbohydrate core" 4 MG5 C4 BGC C4 "Carbohydrate core" 5 MG5 C5 BGC C5 "Carbohydrate core" 6 MG5 C6 BGC C6 "Carbohydrate core" 7 MG5 O1 BGC O1 "Carbohydrate core" 8 MG5 O2 BGC O2 "Carbohydrate core" 9 MG5 O3 BGC O3 "Carbohydrate core" 10 MG5 O4 BGC O4 "Carbohydrate core" 11 MG5 O5 BGC O5 "Carbohydrate core" 12 MG5 O6 BGC O6 "Carbohydrate core" 13 MG5 H1 BGC H1 "Carbohydrate core" 14 MG5 H2 BGC H2 "Carbohydrate core" 15 MG5 H3 BGC H3 "Carbohydrate core" 16 MG5 H4 BGC H4 "Carbohydrate core" 17 MG5 H5 BGC H5 "Carbohydrate core" 18 MG5 H61 BGC H61 "Carbohydrate core" 19 MG5 H62 BGC H62 "Carbohydrate core" 20 MG5 HO1 BGC HO1 "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 MG5 "CARBOHYDRATE ISOMER" D PDB ? MG5 "CARBOHYDRATE RING" pyranose PDB ? MG5 "CARBOHYDRATE ANOMER" beta PDB ? MG5 "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 MG5 "Create component" 2011-08-30 PDBJ MG5 "Other modification" 2020-07-03 RCSB MG5 "Modify parent residue" 2020-07-17 RCSB MG5 "Modify synonyms" 2020-07-17 RCSB MG5 "Modify linking type" 2020-07-17 RCSB MG5 "Modify atom id" 2020-07-17 RCSB MG5 "Modify component atom id" 2020-07-17 RCSB MG5 "Modify leaving atom flag" 2020-07-17 RCSB ##