data_JHM # _chem_comp.id JHM _chem_comp.name 2-deoxy-6-O-sulfo-alpha-D-glucopyranose _chem_comp.type "D-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H12 O8 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;2-deoxy-6-O-sulfo-alpha-D-arabino-hexopyranose; 2-deoxy-6-O-sulfo-alpha-D-glucose; 2-deoxy-6-O-sulfo-D-glucose; 2-deoxy-6-O-sulfo-glucose ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-09-27 _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 244.220 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JHM _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 3OFL _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 JHM 2-deoxy-6-O-sulfo-alpha-D-arabino-hexopyranose PDB ? 2 JHM 2-deoxy-6-O-sulfo-alpha-D-glucose PDB ? 3 JHM 2-deoxy-6-O-sulfo-D-glucose PDB ? 4 JHM 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 JHM S S S 0 1 N N N -39.774 43.192 -8.992 -3.084 -0.041 -0.058 S JHM 1 JHM C1 C1 C 0 1 N N S -39.295 39.115 -5.210 2.237 1.797 0.321 C1 JHM 2 JHM O1 O1 O 0 1 N Y N -39.468 39.366 -3.795 2.349 2.135 -1.063 O1 JHM 3 JHM C2 C2 C 0 1 N N N -37.855 38.706 -5.474 3.349 0.815 0.698 C2 JHM 4 JHM C3 C3 C 0 1 N N R -36.968 39.851 -4.980 3.177 -0.475 -0.110 C3 JHM 5 JHM O3 O3 O 0 1 N N N -35.619 39.500 -5.145 4.169 -1.424 0.287 O3 JHM 6 JHM C4 C4 C 0 1 N N S -37.293 41.093 -5.851 1.781 -1.047 0.154 C4 JHM 7 JHM O4 O4 O 0 1 N N N -36.528 42.198 -5.430 1.583 -2.211 -0.650 O4 JHM 8 JHM C5 C5 C 0 1 N N R -38.803 41.407 -5.634 0.730 0.007 -0.202 C5 JHM 9 JHM O5 O5 O 0 1 N N N -39.616 40.276 -5.954 0.966 1.191 0.562 O5 JHM 10 JHM C6 C6 C 0 1 N N N -39.362 42.574 -6.446 -0.665 -0.536 0.115 C6 JHM 11 JHM O6 O6 O 0 1 N N N -39.301 42.259 -7.815 -1.652 0.399 -0.325 O6 JHM 12 JHM O7 O7 O 0 1 N N N -41.213 43.047 -9.047 -3.126 -1.440 -0.303 O7 JHM 13 JHM O8 O8 O 0 1 N N N -39.364 44.532 -8.622 -3.342 0.142 1.431 O8 JHM 14 JHM O9 O9 O 0 1 N N N -39.102 42.720 -10.185 -3.921 0.892 -0.728 O9 JHM 15 JHM H1 H1 H 0 1 N N N -39.969 38.303 -5.522 2.330 2.700 0.924 H1 JHM 16 JHM HO1 HO1 H 0 1 N Y N -39.250 38.582 -3.305 1.675 2.755 -1.373 HO1 JHM 17 JHM H2 H2 H 0 1 N N N -37.616 37.778 -4.934 4.319 1.259 0.474 H2 JHM 18 JHM H2A H2A H 0 1 N N N -37.697 38.537 -6.549 3.289 0.588 1.763 H2A JHM 19 JHM H3 H3 H 0 1 N N N -37.151 40.061 -3.916 3.287 -0.256 -1.172 H3 JHM 20 JHM HO3 HO3 H 0 1 N Y N -35.067 40.210 -4.839 5.078 -1.123 0.153 HO3 JHM 21 JHM H4 H4 H 0 1 N N N -37.064 40.897 -6.909 1.690 -1.312 1.208 H4 JHM 22 JHM HO4 HO4 H 0 1 N Y N -36.735 42.952 -5.970 2.218 -2.920 -0.481 HO4 JHM 23 JHM H5 H5 H 0 1 N N N -38.844 41.680 -4.569 0.796 0.241 -1.265 H5 JHM 24 JHM H61 H6 H 0 1 N N N -40.408 42.756 -6.157 -0.810 -1.487 -0.399 H61 JHM 25 JHM H62 H6A H 0 1 N N N -38.766 43.477 -6.250 -0.760 -0.686 1.191 H62 JHM 26 JHM HO8 HO8 H 0 1 N N N -38.721 44.850 -9.245 -4.232 -0.111 1.710 HO8 JHM 27 # # 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 JHM O9 S DOUB N N 1 JHM O7 S DOUB N N 2 JHM S O8 SING N N 3 JHM S O6 SING N N 4 JHM O5 C1 SING N N 5 JHM C2 C1 SING N N 6 JHM C1 O1 SING N N 7 JHM C1 H1 SING N N 8 JHM O1 HO1 SING N N 9 JHM C2 C3 SING N N 10 JHM C2 H2 SING N N 11 JHM C2 H2A SING N N 12 JHM C4 C3 SING N N 13 JHM O3 C3 SING N N 14 JHM C3 H3 SING N N 15 JHM O3 HO3 SING N N 16 JHM C4 C5 SING N N 17 JHM C4 O4 SING N N 18 JHM C4 H4 SING N N 19 JHM O4 HO4 SING N N 20 JHM C6 C5 SING N N 21 JHM O5 C5 SING N N 22 JHM C5 H5 SING N N 23 JHM O6 C6 SING N N 24 JHM C6 H61 SING N N 25 JHM C6 H62 SING N N 26 JHM O8 HO8 SING N N 27 # # 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 JHM SMILES ACDLabs 12.01 "O=S(=O)(O)OCC1OC(O)CC(O)C1O" JHM SMILES_CANONICAL CACTVS 3.370 "O[C@@H]1C[C@@H](O)[C@H](O)[C@@H](CO[S](O)(=O)=O)O1" JHM SMILES CACTVS 3.370 "O[CH]1C[CH](O)[CH](O)[CH](CO[S](O)(=O)=O)O1" JHM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C1[C@H]([C@@H]([C@H](O[C@@H]1O)COS(=O)(=O)O)O)O" JHM SMILES "OpenEye OEToolkits" 1.7.0 "C1C(C(C(OC1O)COS(=O)(=O)O)O)O" JHM InChI InChI 1.03 "InChI=1S/C6H12O8S/c7-3-1-5(8)14-4(6(3)9)2-13-15(10,11)12/h3-9H,1-2H2,(H,10,11,12)/t3-,4-,5+,6+/m1/s1" JHM InChIKey InChI 1.03 GDISEEDIIABUSR-ZXXMMSQZSA-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 JHM "SYSTEMATIC NAME" ACDLabs 12.01 2-deoxy-6-O-sulfo-alpha-D-arabino-hexopyranose JHM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "[(2R,3S,4R,6S)-3,4,6-trihydroxyoxan-2-yl]methyl hydrogen sulfate" JHM "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-D-2-deoxy-Glcp6SO3 # # 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 JHM "CARBOHYDRATE ISOMER" D PDB ? JHM "CARBOHYDRATE RING" pyranose PDB ? JHM "CARBOHYDRATE ANOMER" alpha PDB ? JHM "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 JHM "Create component" 2010-09-27 RCSB JHM "Modify descriptor" 2011-06-04 RCSB JHM "Other modification" 2020-07-03 RCSB JHM "Modify name" 2020-07-17 RCSB JHM "Modify synonyms" 2020-07-17 RCSB JHM "Modify internal type" 2020-07-17 RCSB JHM "Modify linking type" 2020-07-17 RCSB JHM "Modify atom id" 2020-07-17 RCSB JHM "Modify component atom id" 2020-07-17 RCSB JHM "Modify leaving atom flag" 2020-07-17 RCSB ##