data_SHB # _chem_comp.id SHB _chem_comp.name "methyl beta-D-galactopyranuronate" _chem_comp.type "D-saccharide, beta linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C7 H12 O7" _chem_comp.mon_nstd_parent_comp_id GAL _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-01-17 _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 208.166 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SHB _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 2ntp _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 SHB C1 C1 C 0 1 N N R 15.941 -35.057 57.257 -1.482 1.273 0.352 C1 SHB 1 SHB C2 C2 C 0 1 N N R 15.968 -35.005 58.787 -2.120 -0.030 -0.137 C2 SHB 2 SHB C3 C3 C 0 1 N N S 14.891 -35.906 59.399 -1.363 -1.217 0.466 C3 SHB 3 SHB O4 O4 O 0 1 N N N 12.958 -34.462 59.173 0.247 -1.204 -1.340 O4 SHB 4 SHB C5 C5 C 0 1 N N S 13.638 -35.735 57.216 0.668 0.230 0.561 C5 SHB 5 SHB C6 C6 C 0 1 N N N 12.312 -35.458 56.556 2.107 0.365 0.134 C6 SHB 6 SHB O6A O6A O 0 1 N N N 11.888 -36.218 55.699 2.425 1.220 -0.658 O6A SHB 7 SHB O6 O6B O 0 1 N N N 11.521 -34.286 56.918 3.036 -0.466 0.633 O6 SHB 8 SHB CH3 CH3 C 0 1 N N N 10.173 -34.424 57.375 4.401 -0.279 0.177 CH3 SHB 9 SHB O5 O5 O 0 1 N N N 14.616 -34.779 56.784 -0.100 1.291 -0.011 O5 SHB 10 SHB C4 C4 C 0 1 N N R 13.521 -35.709 58.745 0.116 -1.114 0.080 C4 SHB 11 SHB O3 O3 O 0 1 N N N 14.803 -35.667 60.808 -1.905 -2.438 -0.043 O3 SHB 12 SHB O2 O2 O 0 1 N N N 17.260 -35.404 59.261 -3.487 -0.076 0.276 O2 SHB 13 SHB O1 O7 O 0 1 N Y N 16.846 -34.081 56.733 -2.147 2.385 -0.250 O1 SHB 14 SHB H1 H1 H 0 1 N N N 16.243 -36.061 56.923 -1.573 1.338 1.437 H1 SHB 15 SHB H2 H2 H 0 1 N N N 15.760 -33.970 59.096 -2.065 -0.077 -1.224 H2 SHB 16 SHB H3 H3 H 0 1 N N N 15.190 -36.948 59.214 -1.459 -1.199 1.551 H3 SHB 17 SHB HO4 HO4 H 0 1 N Y N 12.833 -34.477 60.115 1.160 -1.146 -1.655 HO4 SHB 18 SHB H5 H5 H 0 1 N N N 13.957 -36.744 56.916 0.605 0.282 1.648 H5 SHB 19 SHB HH3 HH3 H 0 1 N N N 10.160 -34.459 58.474 5.049 -1.013 0.657 HH3 SHB 20 SHB HH3A HH3A H 0 0 N N N 9.579 -33.565 57.029 4.444 -0.407 -0.904 HH3A SHB 21 SHB HH3B HH3B H 0 0 N N N 9.743 -35.354 56.973 4.737 0.725 0.437 HH3B SHB 22 SHB H4 H4 H 0 1 N N N 12.862 -36.534 59.054 0.672 -1.926 0.550 H4 SHB 23 SHB HO3 HO3 H 0 1 N Y N 14.784 -36.497 61.270 -2.842 -2.566 0.158 HO3 SHB 24 SHB HO2 HO2 H 0 1 N Y N 17.854 -35.492 58.525 -4.026 0.650 -0.065 HO2 SHB 25 SHB HO1 H12 H 0 1 N Y N 17.047 -33.441 57.406 -1.794 3.245 0.016 HO1 SHB 26 # # 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 SHB C1 C2 SING N N 1 SHB C1 O5 SING N N 2 SHB C1 O1 SING N N 3 SHB C1 H1 SING N N 4 SHB C2 C3 SING N N 5 SHB C2 O2 SING N N 6 SHB C2 H2 SING N N 7 SHB C3 C4 SING N N 8 SHB C3 O3 SING N N 9 SHB C3 H3 SING N N 10 SHB O4 C4 SING N N 11 SHB O4 HO4 SING N N 12 SHB C5 C6 SING N N 13 SHB C5 O5 SING N N 14 SHB C5 C4 SING N N 15 SHB C5 H5 SING N N 16 SHB C6 O6A DOUB N N 17 SHB C6 O6 SING N N 18 SHB O6 CH3 SING N N 19 SHB CH3 HH3 SING N N 20 SHB CH3 HH3A SING N N 21 SHB CH3 HH3B SING N N 22 SHB C4 H4 SING N N 23 SHB O3 HO3 SING N N 24 SHB O2 HO2 SING N N 25 SHB O1 HO1 SING N N 26 # # 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 SHB SMILES ACDLabs 10.04 "O=C(OC)C1OC(O)C(O)C(O)C1O" SHB SMILES_CANONICAL CACTVS 3.341 "COC(=O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O" SHB SMILES CACTVS 3.341 "COC(=O)[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O" SHB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COC(=O)[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O" SHB SMILES "OpenEye OEToolkits" 1.5.0 "COC(=O)C1C(C(C(C(O1)O)O)O)O" SHB InChI InChI 1.03 "InChI=1S/C7H12O7/c1-13-7(12)5-3(9)2(8)4(10)6(11)14-5/h2-6,8-11H,1H3/t2-,3+,4+,5-,6+/m0/s1" SHB InChIKey InChI 1.03 DICCNWCUKCYGNF-SXUWKVJYSA-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 SHB "SYSTEMATIC NAME" ACDLabs 10.04 "methyl beta-D-galactopyranuronate" SHB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methyl (2S,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate" # _pdbx_chem_comp_related.comp_id SHB _pdbx_chem_comp_related.related_comp_id GAL _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 SHB C1 GAL C1 "Carbohydrate core" 2 SHB C2 GAL C2 "Carbohydrate core" 3 SHB C3 GAL C3 "Carbohydrate core" 4 SHB C4 GAL C4 "Carbohydrate core" 5 SHB C5 GAL C5 "Carbohydrate core" 6 SHB C6 GAL C6 "Carbohydrate core" 7 SHB O2 GAL O2 "Carbohydrate core" 8 SHB O3 GAL O3 "Carbohydrate core" 9 SHB O4 GAL O4 "Carbohydrate core" 10 SHB O5 GAL O5 "Carbohydrate core" 11 SHB O6 GAL O6 "Carbohydrate core" 12 SHB O1 GAL O1 "Carbohydrate core" 13 SHB H1 GAL H1 "Carbohydrate core" 14 SHB HO1 GAL HO1 "Carbohydrate core" 15 SHB H2 GAL H2 "Carbohydrate core" 16 SHB H3 GAL H3 "Carbohydrate core" 17 SHB H4 GAL H4 "Carbohydrate core" 18 SHB H5 GAL H5 "Carbohydrate core" 19 SHB HO2 GAL HO2 "Carbohydrate core" 20 SHB HO3 GAL HO3 "Carbohydrate core" 21 SHB HO4 GAL HO4 "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 SHB "CARBOHYDRATE ISOMER" D PDB ? SHB "CARBOHYDRATE RING" pyranose PDB ? SHB "CARBOHYDRATE ANOMER" beta PDB ? SHB "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 SHB "Create component" 2009-01-17 RCSB SHB "Modify descriptor" 2011-06-04 RCSB SHB "Other modification" 2020-07-03 RCSB SHB "Modify parent residue" 2020-07-17 RCSB SHB "Modify linking type" 2020-07-17 RCSB SHB "Modify atom id" 2020-07-17 RCSB SHB "Modify component atom id" 2020-07-17 RCSB SHB "Modify leaving atom flag" 2020-07-17 RCSB ##