data_M8C # _chem_comp.id M8C _chem_comp.name "methyl alpha-D-galactopyranuronate" _chem_comp.type "D-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C7 H12 O7" _chem_comp.mon_nstd_parent_comp_id ADA _chem_comp.pdbx_synonyms ;ALPHA-D-GALACTOPYRANURONIC METHYL ESTER; (2S,3R,4S,5R,6S)-METHYL 3,4,5,6-TETRAHYDROXY-TETRAHYDRO-2H-PYRAN-2-CARBOXYLATE ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-11-15 _chem_comp.pdbx_modified_date 2020-07-17 _chem_comp.pdbx_ambiguous_flag ? _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 M8C _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 M8C C1 C1 C 0 1 N N S 28.163 -1.297 0.095 1.484 0.421 -4.237 C1 M8C 1 M8C C2 C2 C 0 1 N N R 27.825 0.162 -0.218 1.927 -0.993 -4.632 C2 M8C 2 M8C C3 C3 C 0 1 N N S 26.529 0.576 0.479 1.106 -2.048 -3.885 C3 M8C 3 M8C O4 O4 O 0 1 N N N 25.090 -0.316 -1.253 2.485 -1.963 -1.904 O4 M8C 4 M8C C5 C5 C 0 1 N N S 25.851 -1.840 0.477 0.727 -0.333 -2.106 C5 M8C 5 M8C C6 C6 C 0 1 N N N 24.798 -2.851 0.115 0.878 0.017 -0.660 C6 M8C 6 M8C O6A O6A O 0 1 N N N 25.090 -3.913 -0.429 1.623 0.892 -0.241 O6A M8C 7 M8C O6B O6B O 0 1 N N N 23.415 -2.564 0.425 0.068 -0.784 0.089 O6B M8C 8 M8C CH3 CH3 C 0 1 N N N 22.387 -3.344 -0.175 0.114 -0.555 1.501 CH3 M8C 9 M8C O5 O5 O 0 1 N N N 27.056 -2.148 -0.234 1.548 0.592 -2.818 O5 M8C 10 M8C C4 C4 C 0 1 N N R 25.408 -0.409 0.144 1.148 -1.776 -2.378 C4 M8C 11 M8C O3 O3 O 0 1 N N N 26.160 1.907 0.090 1.627 -3.351 -4.132 O3 M8C 12 M8C O2 O2 O 0 1 N N N 28.896 1.006 0.225 1.781 -1.150 -6.039 O2 M8C 13 M8C O1 O1 O 0 1 N Y N 28.484 -1.415 1.486 0.175 0.683 -4.744 O1 M8C 14 M8C H1 H1 H 0 1 N N N 29.027 -1.610 -0.509 2.149 1.159 -4.696 H1 M8C 15 M8C H2 H2 H 0 1 N N N 27.690 0.267 -1.305 2.990 -1.129 -4.401 H2 M8C 16 M8C H3 H3 H 0 1 N N N 26.693 0.561 1.567 0.071 -2.047 -4.246 H3 M8C 17 M8C HO4 HO4 H 0 1 N Y N 24.147 -0.295 -1.363 2.994 -2.300 -2.655 HO4 M8C 18 M8C H5 H5 H 0 1 N N N 26.019 -1.892 1.563 -0.325 -0.171 -2.369 H5 M8C 19 M8C HH31 HH31 H 0 0 N N N 21.599 -3.545 0.566 -0.462 -1.329 2.015 HH31 M8C 20 M8C HH32 HH32 H 0 0 N N N 21.958 -2.794 -1.026 -0.299 0.431 1.725 HH32 M8C 21 M8C HH33 HH33 H 0 0 N N N 22.809 -4.296 -0.529 1.154 -0.597 1.835 HH33 M8C 22 M8C H4 H4 H 0 1 N N N 24.518 -0.160 0.741 0.519 -2.489 -1.835 H4 M8C 23 M8C HO3 HO3 H 0 1 N Y N 26.078 2.452 0.864 2.362 -3.478 -3.512 HO3 M8C 24 M8C HO2 HO2 H 0 1 N Y N 29.475 1.193 -0.505 2.542 -1.672 -6.341 HO2 M8C 25 M8C HO1 HO1 H 0 1 N Y N 29.428 -1.441 1.593 0.270 0.798 -5.701 HO1 M8C 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 M8C C1 O5 SING N N 1 M8C C1 C2 SING N N 2 M8C C1 O1 SING N N 3 M8C C1 H1 SING N N 4 M8C C2 O2 SING N N 5 M8C C2 C3 SING N N 6 M8C C2 H2 SING N N 7 M8C C3 O3 SING N N 8 M8C C3 C4 SING N N 9 M8C C3 H3 SING N N 10 M8C O4 C4 SING N N 11 M8C O4 HO4 SING N N 12 M8C C5 O5 SING N N 13 M8C C5 C6 SING N N 14 M8C C5 C4 SING N N 15 M8C C5 H5 SING N N 16 M8C C6 O6A DOUB N N 17 M8C C6 O6B SING N N 18 M8C O6B CH3 SING N N 19 M8C CH3 HH31 SING N N 20 M8C CH3 HH32 SING N N 21 M8C CH3 HH33 SING N N 22 M8C C4 H4 SING N N 23 M8C O3 HO3 SING N N 24 M8C O2 HO2 SING N N 25 M8C 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 M8C SMILES ACDLabs 10.04 "O=C(OC)C1OC(O)C(O)C(O)C1O" M8C SMILES_CANONICAL CACTVS 3.341 "COC(=O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O" M8C SMILES CACTVS 3.341 "COC(=O)[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O" M8C 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" M8C SMILES "OpenEye OEToolkits" 1.5.0 "COC(=O)C1C(C(C(C(O1)O)O)O)O" M8C 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" M8C InChIKey InChI 1.03 DICCNWCUKCYGNF-KGJVWPDLSA-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 M8C "SYSTEMATIC NAME" ACDLabs 10.04 "methyl alpha-D-galactopyranuronate" M8C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methyl (2S,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate" M8C "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-D-GalpA6OMe # _pdbx_chem_comp_related.comp_id M8C _pdbx_chem_comp_related.related_comp_id ADA _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 M8C C1 ADA C1 "Carbohydrate core" 2 M8C C2 ADA C2 "Carbohydrate core" 3 M8C C3 ADA C3 "Carbohydrate core" 4 M8C C4 ADA C4 "Carbohydrate core" 5 M8C C5 ADA C5 "Carbohydrate core" 6 M8C C6 ADA C6 "Carbohydrate core" 7 M8C O1 ADA O1 "Carbohydrate core" 8 M8C O2 ADA O2 "Carbohydrate core" 9 M8C O3 ADA O3 "Carbohydrate core" 10 M8C O4 ADA O4 "Carbohydrate core" 11 M8C O5 ADA O5 "Carbohydrate core" 12 M8C O6A ADA O6A "Carbohydrate core" 13 M8C O6B ADA O6B "Carbohydrate core" 14 M8C H1 ADA H1 "Carbohydrate core" 15 M8C H2 ADA H2 "Carbohydrate core" 16 M8C H3 ADA H3 "Carbohydrate core" 17 M8C H4 ADA H4 "Carbohydrate core" 18 M8C H5 ADA H5 "Carbohydrate core" 19 M8C HO1 ADA HO1 "Carbohydrate core" 20 M8C HO2 ADA HO2 "Carbohydrate core" 21 M8C HO3 ADA HO3 "Carbohydrate core" 22 M8C HO4 ADA HO4 "Carbohydrate core" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site M8C "Create component" 2006-11-15 RCSB M8C "Modify descriptor" 2011-06-04 RCSB M8C "Modify synonyms" 2020-06-29 PDBE M8C "Other modification" 2020-07-03 RCSB M8C "Modify parent residue" 2020-07-17 RCSB M8C "Modify name" 2020-07-17 RCSB M8C "Modify linking type" 2020-07-17 RCSB M8C "Modify leaving atom flag" 2020-07-17 RCSB # # 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 M8C "CARBOHYDRATE ISOMER" D PDB ? M8C "CARBOHYDRATE RING" pyranose PDB ? M8C "CARBOHYDRATE ANOMER" alpha PDB ? M8C "CARBOHYDRATE PRIMARY CARBONYL GROUP" aldose PDB ? # # 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 M8C "ALPHA-D-GALACTOPYRANURONIC METHYL ESTER" PDB ? 2 M8C "(2S,3R,4S,5R,6S)-METHYL 3,4,5,6-TETRAHYDROXY-TETRAHYDRO-2H-PYRAN-2-CARBOXYLATE" PDB ? ##