data_83Y # _chem_comp.id 83Y _chem_comp.name 3-O-sulfo-alpha-L-rhamnopyranose _chem_comp.type "L-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H12 O8 S" _chem_comp.mon_nstd_parent_comp_id RAM _chem_comp.pdbx_synonyms ;6-deoxy-3-O-sulfo-alpha-L-mannopyranose; L-rhamnose-3-sulphate; 3-O-sulfo-alpha-L-rhamnose; 3-O-sulfo-L-rhamnose; 3-O-sulfo-rhamnose ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-05 _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 83Y _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 5UAS _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 83Y 6-deoxy-3-O-sulfo-alpha-L-mannopyranose PDB ? 2 83Y L-rhamnose-3-sulphate PDB ? 3 83Y 3-O-sulfo-alpha-L-rhamnose PDB ? 4 83Y 3-O-sulfo-L-rhamnose PDB ? 5 83Y 3-O-sulfo-rhamnose 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 83Y C1 C1 C 0 1 N N R 10.919 98.258 24.467 -1.901 1.596 0.235 C1 83Y 1 83Y C2 C2 C 0 1 N N R 9.768 97.718 23.630 -0.560 1.324 -0.450 C2 83Y 2 83Y C3 C3 C 0 1 N N R 9.904 96.216 23.443 -0.050 -0.057 -0.028 C3 83Y 3 83Y C4 C4 C 0 1 N N S 9.920 95.532 24.808 -1.106 -1.109 -0.382 C4 83Y 4 83Y C5 C5 C 0 1 N N S 11.117 96.117 25.567 -2.427 -0.743 0.301 C5 83Y 5 83Y C6 C6 C 0 1 N N N 11.288 95.538 26.959 -3.503 -1.756 -0.096 C6 83Y 6 83Y O1 O1 O 0 1 N Y N 12.148 98.113 23.743 -1.718 1.615 1.652 O1 83Y 7 83Y O1S O1S O 0 1 N N N 8.074 94.557 20.573 3.513 -0.165 -0.832 O1S 83Y 8 83Y O2 O2 O 0 1 N N N 8.521 98.018 24.260 -0.732 1.357 -1.868 O2 83Y 9 83Y O2S O2S O 0 1 N N N 9.701 96.334 20.315 2.149 1.215 0.743 O2S 83Y 10 83Y O3 O3 O 0 1 N N N 8.869 95.734 22.586 1.166 -0.350 -0.720 O3 83Y 11 83Y O3S O3S O 0 1 N N N 10.348 94.218 21.281 2.591 -1.066 1.141 O3S 83Y 12 83Y O5 O5 O 0 1 N N N 10.981 97.542 25.708 -2.829 0.565 -0.111 O5 83Y 13 83Y S S S 0 1 N N N 9.258 95.216 21.182 2.423 -0.003 0.065 S 83Y 14 83Y O4 O4 O 0 1 N N N 10.058 94.112 24.639 -0.673 -2.392 0.073 O4 83Y 15 83Y H1 H1 H 0 1 N N N 10.733 99.324 24.666 -2.290 2.559 -0.094 H1 83Y 16 83Y H2 H2 H 0 1 N N N 9.806 98.196 22.640 0.162 2.086 -0.153 H2 83Y 17 83Y H3 H3 H 0 1 N N N 10.877 96.026 22.966 0.129 -0.068 1.047 H3 83Y 18 83Y H4 H4 H 0 1 N N N 8.993 95.772 25.349 -1.249 -1.133 -1.462 H4 83Y 19 83Y H5 H5 H 0 1 N N N 12.026 95.896 24.989 -2.294 -0.759 1.383 H5 83Y 20 83Y H61 H63 H 0 1 N N N 12.161 96.000 27.444 -3.197 -2.754 0.218 H61 83Y 21 83Y H62 H62 H 0 1 N N N 10.386 95.743 27.555 -4.444 -1.496 0.391 H62 83Y 22 83Y H63 H61 H 0 1 N N N 11.441 94.451 26.888 -3.637 -1.740 -1.177 H63 83Y 23 83Y HO1 H6 H 0 1 N Y N 12.866 98.450 24.266 -2.529 1.782 2.152 HO1 83Y 24 83Y HO2 HO2 H 0 1 N Y N 8.441 98.958 24.374 -1.058 2.203 -2.205 HO2 83Y 25 83Y HO4 H7 H 0 1 N Y N 10.067 93.691 25.490 -1.295 -3.108 -0.118 HO4 83Y 26 83Y H8 H8 H 0 1 N N N 10.048 93.386 20.935 3.368 -0.939 1.702 H8 83Y 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 83Y O2S S DOUB N N 1 83Y O1S S DOUB N N 2 83Y S O3S SING N N 3 83Y S O3 SING N N 4 83Y O3 C3 SING N N 5 83Y C3 C2 SING N N 6 83Y C3 C4 SING N N 7 83Y C2 O2 SING N N 8 83Y C2 C1 SING N N 9 83Y O1 C1 SING N N 10 83Y C1 O5 SING N N 11 83Y O4 C4 SING N N 12 83Y C4 C5 SING N N 13 83Y C5 O5 SING N N 14 83Y C5 C6 SING N N 15 83Y C1 H1 SING N N 16 83Y C2 H2 SING N N 17 83Y C3 H3 SING N N 18 83Y C4 H4 SING N N 19 83Y C5 H5 SING N N 20 83Y C6 H61 SING N N 21 83Y C6 H62 SING N N 22 83Y C6 H63 SING N N 23 83Y O1 HO1 SING N N 24 83Y O2 HO2 SING N N 25 83Y O4 HO4 SING N N 26 83Y O3S H8 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 83Y SMILES ACDLabs 12.01 "C1(OC(C(C(C1O)OS(=O)(=O)O)O)C)O" 83Y InChI InChI 1.03 "InChI=1S/C6H12O8S/c1-2-3(7)5(14-15(10,11)12)4(8)6(9)13-2/h2-9H,1H3,(H,10,11,12)/t2-,3-,4+,5+,6+/m0/s1" 83Y InChIKey InChI 1.03 PHTKRPBOKDCSPW-HGVZOGFYSA-N 83Y SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O[S](O)(=O)=O)[C@H]1O" 83Y SMILES CACTVS 3.385 "C[CH]1O[CH](O)[CH](O)[CH](O[S](O)(=O)=O)[CH]1O" 83Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O)OS(=O)(=O)O)O" 83Y SMILES "OpenEye OEToolkits" 2.0.6 "CC1C(C(C(C(O1)O)O)OS(=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 83Y "SYSTEMATIC NAME" ACDLabs 12.01 6-deoxy-3-O-sulfo-alpha-L-mannopyranose 83Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(2~{S},3~{S},4~{R},5~{R},6~{R})-2-methyl-3,5,6-tris(oxidanyl)oxan-4-yl] hydrogen sulfate" 83Y "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 LRhap[3S]a 83Y "COMMON NAME" GMML 1.0 3-sulfo-a-L-rhamnoopyranose # _pdbx_chem_comp_related.comp_id 83Y _pdbx_chem_comp_related.related_comp_id RAM _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 83Y C1 RAM C1 "Carbohydrate core" 2 83Y C2 RAM C2 "Carbohydrate core" 3 83Y C3 RAM C3 "Carbohydrate core" 4 83Y C4 RAM C4 "Carbohydrate core" 5 83Y C5 RAM C5 "Carbohydrate core" 6 83Y C6 RAM C6 "Carbohydrate core" 7 83Y O1 RAM O1 "Carbohydrate core" 8 83Y O2 RAM O2 "Carbohydrate core" 9 83Y O3 RAM O3 "Carbohydrate core" 10 83Y O4 RAM O4 "Carbohydrate core" 11 83Y O5 RAM O5 "Carbohydrate core" 12 83Y H1 RAM H1 "Carbohydrate core" 13 83Y H2 RAM H2 "Carbohydrate core" 14 83Y H3 RAM H3 "Carbohydrate core" 15 83Y H4 RAM H4 "Carbohydrate core" 16 83Y H5 RAM H5 "Carbohydrate core" 17 83Y HO1 RAM HO1 "Carbohydrate core" 18 83Y H63 RAM H63 "Carbohydrate core" 19 83Y H62 RAM H62 "Carbohydrate core" 20 83Y H61 RAM H61 "Carbohydrate core" 21 83Y HO4 RAM HO4 "Carbohydrate core" 22 83Y HO2 RAM 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 83Y "CARBOHYDRATE ISOMER" L PDB ? 83Y "CARBOHYDRATE RING" pyranose PDB ? 83Y "CARBOHYDRATE ANOMER" alpha PDB ? 83Y "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 83Y "Create component" 2017-01-05 RCSB 83Y "Initial release" 2017-03-29 RCSB 83Y "Other modification" 2020-07-03 RCSB 83Y "Modify parent residue" 2020-07-17 RCSB 83Y "Modify name" 2020-07-17 RCSB 83Y "Modify synonyms" 2020-07-17 RCSB 83Y "Modify internal type" 2020-07-17 RCSB 83Y "Modify linking type" 2020-07-17 RCSB 83Y "Modify atom id" 2020-07-17 RCSB 83Y "Modify component atom id" 2020-07-17 RCSB 83Y "Modify leaving atom flag" 2020-07-17 RCSB ##