data_AXR # _chem_comp.id AXR _chem_comp.name "methyl alpha-D-arabinofuranoside" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H12 O5" _chem_comp.mon_nstd_parent_comp_id BXY _chem_comp.pdbx_synonyms "1-O-methyl-alpha-D-arabinofuranoside; methyl alpha-D-arabinoside; methyl D-arabinoside; methyl arabinoside" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-06-03 _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 164.156 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AXR _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 3HNS _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 AXR 1-O-methyl-alpha-D-arabinofuranoside PDB ? 2 AXR "methyl alpha-D-arabinoside" PDB ? 3 AXR "methyl D-arabinoside" PDB ? 4 AXR "methyl arabinoside" 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 AXR O5 O5 O 0 1 N N N 12.889 38.831 -1.581 -2.502 -2.089 -0.275 O5 AXR 1 AXR C5 C5 C 0 1 N N N 14.147 38.121 -1.615 -2.035 -0.812 -0.716 C5 AXR 2 AXR C4 C4 C 0 1 N N R 15.182 39.190 -1.956 -1.237 -0.145 0.406 C4 AXR 3 AXR O4 O4 O 0 1 N N N 15.153 40.111 -0.863 -0.024 -0.878 0.646 O4 AXR 4 AXR C3 C3 C 0 1 N N S 16.551 38.544 -1.749 -0.835 1.282 -0.014 C3 AXR 5 AXR O3 O3 O 0 1 N N N 16.924 37.977 -3.011 -1.303 2.236 0.941 O3 AXR 6 AXR C2 C2 C 0 1 N N S 17.356 39.835 -1.630 0.713 1.250 -0.034 C2 AXR 7 AXR O2 O2 O 0 1 N N N 18.553 39.546 -0.896 1.224 1.965 -1.161 O2 AXR 8 AXR C1 C1 C 0 1 N N S 16.468 40.657 -0.697 1.005 -0.267 -0.163 C1 AXR 9 AXR O1 O1 O 0 1 N N N 16.515 41.989 -1.216 2.301 -0.576 0.353 O1 AXR 10 AXR C6 C6 C 0 1 N N N 15.899 42.890 -0.286 2.695 -1.936 0.157 C6 AXR 11 AXR HO5 HO5 H 0 1 N Y N 12.637 38.987 -0.678 -3.017 -2.569 -0.937 HO5 AXR 12 AXR H51 H5 H 0 1 N N N 14.365 37.653 -0.644 -1.395 -0.942 -1.589 H51 AXR 13 AXR H52 H5A H 0 1 N N N 14.141 37.300 -2.347 -2.886 -0.185 -0.980 H52 AXR 14 AXR H4 H4 H 0 1 N N N 15.006 39.616 -2.955 -1.837 -0.108 1.315 H4 AXR 15 AXR H3 H3 H 0 1 N N N 16.644 37.797 -0.947 -1.224 1.512 -1.006 H3 AXR 16 AXR HO3 HO3 H 0 1 N Y N 17.007 38.668 -3.657 -1.078 3.151 0.726 HO3 AXR 17 AXR H2 H2 H 0 1 N N N 17.608 40.304 -2.592 1.122 1.647 0.895 H2 AXR 18 AXR HO2 HO2 H 0 1 N Y N 19.286 39.482 -1.497 2.189 1.973 -1.217 HO2 AXR 19 AXR H1 H1 H 0 1 N N N 16.763 40.645 0.363 0.917 -0.588 -1.201 H1 AXR 20 AXR H6 H6 H 0 1 N N N 15.741 42.376 0.674 3.690 -2.089 0.577 H6 AXR 21 AXR H6A H6A H 0 1 N N N 16.553 43.761 -0.132 1.985 -2.596 0.655 H6A AXR 22 AXR H6B H6B H 0 1 N N N 14.930 43.224 -0.686 2.713 -2.159 -0.909 H6B AXR 23 # # 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 AXR C5 O5 SING N N 1 AXR O5 HO5 SING N N 2 AXR C4 C5 SING N N 3 AXR C5 H51 SING N N 4 AXR C5 H52 SING N N 5 AXR C4 C3 SING N N 6 AXR C4 O4 SING N N 7 AXR C4 H4 SING N N 8 AXR O4 C1 SING N N 9 AXR O3 C3 SING N N 10 AXR C3 C2 SING N N 11 AXR C3 H3 SING N N 12 AXR O3 HO3 SING N N 13 AXR C2 O2 SING N N 14 AXR C2 C1 SING N N 15 AXR C2 H2 SING N N 16 AXR O2 HO2 SING N N 17 AXR O1 C1 SING N N 18 AXR C1 H1 SING N N 19 AXR O1 C6 SING N N 20 AXR C6 H6 SING N N 21 AXR C6 H6A SING N N 22 AXR C6 H6B SING N N 23 # # 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 AXR SMILES ACDLabs 10.04 "OC1C(OC(OC)C1O)CO" AXR SMILES_CANONICAL CACTVS 3.341 "CO[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O" AXR SMILES CACTVS 3.341 "CO[CH]1O[CH](CO)[CH](O)[CH]1O" AXR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CO[C@@H]1[C@H]([C@@H]([C@H](O1)CO)O)O" AXR SMILES "OpenEye OEToolkits" 1.5.0 "COC1C(C(C(O1)CO)O)O" AXR InChI InChI 1.03 "InChI=1S/C6H12O5/c1-10-6-5(9)4(8)3(2-7)11-6/h3-9H,2H2,1H3/t3-,4-,5+,6+/m1/s1" AXR InChIKey InChI 1.03 NALRCAPFICWVAQ-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 AXR "SYSTEMATIC NAME" ACDLabs 10.04 "methyl alpha-D-arabinofuranoside" AXR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3S,4S,5S)-2-(hydroxymethyl)-5-methoxy-oxolane-3,4-diol" # _pdbx_chem_comp_related.comp_id AXR _pdbx_chem_comp_related.related_comp_id BXY _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 AXR C1 BXY C1 "Carbohydrate core" 2 AXR C2 BXY C2 "Carbohydrate core" 3 AXR C3 BXY C3 "Carbohydrate core" 4 AXR C4 BXY C4 "Carbohydrate core" 5 AXR C5 BXY C5 "Carbohydrate core" 6 AXR O1 BXY O1 "Carbohydrate core" 7 AXR O2 BXY O2 "Carbohydrate core" 8 AXR O3 BXY O3 "Carbohydrate core" 9 AXR O4 BXY O4 "Carbohydrate core" 10 AXR O5 BXY O5 "Carbohydrate core" 11 AXR H1 BXY H1 "Carbohydrate core" 12 AXR H2 BXY H2 "Carbohydrate core" 13 AXR H3 BXY H3 "Carbohydrate core" 14 AXR H4 BXY H4 "Carbohydrate core" 15 AXR H51 BXY H51 "Carbohydrate core" 16 AXR H52 BXY H52 "Carbohydrate core" 17 AXR HO2 BXY HO2 "Carbohydrate core" 18 AXR HO3 BXY HO3 "Carbohydrate core" 19 AXR HO5 BXY HO5 "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 AXR "CARBOHYDRATE ISOMER" D PDB ? AXR "CARBOHYDRATE RING" furanose PDB ? AXR "CARBOHYDRATE ANOMER" alpha PDB ? AXR "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 AXR "Create component" 2009-06-03 RCSB AXR "Modify descriptor" 2011-06-04 RCSB AXR "Other modification" 2020-07-03 RCSB AXR "Modify parent residue" 2020-07-17 RCSB AXR "Modify synonyms" 2020-07-17 RCSB AXR "Modify linking type" 2020-07-17 RCSB AXR "Modify atom id" 2020-07-17 RCSB AXR "Modify component atom id" 2020-07-17 RCSB AXR "Modify leaving atom flag" 2020-07-17 RCSB ##