data_YZ0 # _chem_comp.id YZ0 _chem_comp.name "methyl beta-D-mannopyranoside" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C7 H14 O6" _chem_comp.mon_nstd_parent_comp_id BMA _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-12-18 _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 194.182 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YZ0 _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 3BVW _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 YZ0 C1 C1 C 0 1 N N R 21.915 68.754 13.358 1.271 0.463 0.469 C1 YZ0 1 YZ0 C1M C1M C 0 1 N N N 23.073 70.383 14.495 3.561 -0.242 0.396 C1M YZ0 2 YZ0 C2 C2 C 0 1 N N S 20.891 68.426 12.287 0.353 1.635 0.116 C2 YZ0 3 YZ0 C3 C3 C 0 1 N N S 20.728 66.915 12.155 -1.078 1.302 0.550 C3 YZ0 4 YZ0 C4 C4 C 0 1 N N S 22.052 66.315 11.707 -1.514 -0.002 -0.125 C4 YZ0 5 YZ0 C5 C5 C 0 1 N N R 23.269 67.117 12.219 -0.523 -1.111 0.238 C5 YZ0 6 YZ0 C6 C6 C 0 1 N N N 24.088 67.915 11.212 -0.918 -2.403 -0.481 C6 YZ0 7 YZ0 O1 O1 O 0 1 N N N 22.162 70.163 13.432 2.598 0.743 0.017 O1 YZ0 8 YZ0 O2 O2 O 0 1 N N N 21.333 68.981 11.047 0.384 1.857 -1.296 O2 YZ0 9 YZ0 O3 O3 O 0 1 N N N 19.740 66.549 11.198 -1.955 2.360 0.158 O3 YZ0 10 YZ0 O4 O4 O 0 1 N N N 22.112 64.922 12.075 -2.821 -0.360 0.328 O4 YZ0 11 YZ0 O5 O5 O 0 1 N N N 23.163 68.095 13.219 0.792 -0.725 -0.165 O5 YZ0 12 YZ0 O6 O6 O 0 1 N N N 25.216 68.263 12.009 -0.065 -3.466 -0.052 O6 YZ0 13 YZ0 H1 H1 H 0 1 N N N 21.476 68.443 14.317 1.279 0.319 1.550 H1 YZ0 14 YZ0 H1M1 H1M1 H 0 0 N N N 23.285 71.459 14.580 3.600 -0.312 1.483 H1M1 YZ0 15 YZ0 H1M2 H1M2 H 0 0 N N N 24.008 69.840 14.295 3.276 -1.208 -0.021 H1M2 YZ0 16 YZ0 H1M3 H1M3 H 0 0 N N N 22.633 70.021 15.436 4.542 0.043 0.015 H1M3 YZ0 17 YZ0 H2 H2 H 0 1 N N N 19.923 68.863 12.574 0.692 2.533 0.633 H2 YZ0 18 YZ0 HO2 HO2 H 0 1 N N N 20.700 68.783 10.367 1.262 2.069 -1.641 HO2 YZ0 19 YZ0 H3 H3 H 0 1 N N N 20.469 66.502 13.141 -1.112 1.183 1.633 H3 YZ0 20 YZ0 HO3 HO3 H 0 1 N N N 19.677 65.602 11.153 -1.733 3.218 0.544 HO3 YZ0 21 YZ0 H4 H4 H 0 1 N N N 22.075 66.375 10.609 -1.528 0.134 -1.206 H4 YZ0 22 YZ0 HO4 HO4 H 0 1 N N N 22.941 64.555 11.792 -3.499 0.301 0.135 HO4 YZ0 23 YZ0 H5 H5 H 0 1 N N N 23.962 66.355 12.607 -0.540 -1.275 1.316 H5 YZ0 24 YZ0 H62 H61 H 0 1 N N N 23.546 68.807 10.864 -1.953 -2.649 -0.243 H62 YZ0 25 YZ0 H61 H62 H 0 1 N N N 24.377 67.301 10.346 -0.816 -2.266 -1.557 H61 YZ0 26 YZ0 HO6 HO6 H 0 1 N N N 25.824 68.777 11.491 -0.258 -4.318 -0.468 HO6 YZ0 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 YZ0 C1 O5 SING N N 1 YZ0 C1 O1 SING N N 2 YZ0 C1 C2 SING N N 3 YZ0 C1 H1 SING N N 4 YZ0 C1M O1 SING N N 5 YZ0 C1M H1M1 SING N N 6 YZ0 C1M H1M3 SING N N 7 YZ0 C1M H1M2 SING N N 8 YZ0 C2 O2 SING N N 9 YZ0 C2 C3 SING N N 10 YZ0 C2 H2 SING N N 11 YZ0 C3 O3 SING N N 12 YZ0 C3 H3 SING N N 13 YZ0 C3 C4 SING N N 14 YZ0 C4 H4 SING N N 15 YZ0 C4 O4 SING N N 16 YZ0 C4 C5 SING N N 17 YZ0 C5 O5 SING N N 18 YZ0 C5 H5 SING N N 19 YZ0 C5 C6 SING N N 20 YZ0 C6 H61 SING N N 21 YZ0 C6 H62 SING N N 22 YZ0 C6 O6 SING N N 23 YZ0 O2 HO2 SING N N 24 YZ0 O3 HO3 SING N N 25 YZ0 O4 HO4 SING N N 26 YZ0 O6 HO6 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 YZ0 SMILES ACDLabs 12.01 "OC1C(O)C(O)C(OC1OC)CO" YZ0 InChI InChI 1.03 "InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6+,7-/m1/s1" YZ0 InChIKey InChI 1.03 HOVAGTYPODGVJG-ULQPCXBYSA-N YZ0 SMILES_CANONICAL CACTVS 3.370 "CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O" YZ0 SMILES CACTVS 3.370 "CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O" YZ0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CO[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O" YZ0 SMILES "OpenEye OEToolkits" 1.7.6 "COC1C(C(C(C(O1)CO)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 YZ0 "SYSTEMATIC NAME" ACDLabs 12.01 "methyl beta-D-mannopyranoside" YZ0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-methoxy-oxane-3,4,5-triol" # _pdbx_chem_comp_related.comp_id YZ0 _pdbx_chem_comp_related.related_comp_id BMA _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 YZ0 C1 BMA C1 "Carbohydrate core" 2 YZ0 C2 BMA C2 "Carbohydrate core" 3 YZ0 C3 BMA C3 "Carbohydrate core" 4 YZ0 C4 BMA C4 "Carbohydrate core" 5 YZ0 C5 BMA C5 "Carbohydrate core" 6 YZ0 C6 BMA C6 "Carbohydrate core" 7 YZ0 O1 BMA O1 "Carbohydrate core" 8 YZ0 O2 BMA O2 "Carbohydrate core" 9 YZ0 O3 BMA O3 "Carbohydrate core" 10 YZ0 O4 BMA O4 "Carbohydrate core" 11 YZ0 O5 BMA O5 "Carbohydrate core" 12 YZ0 O6 BMA O6 "Carbohydrate core" 13 YZ0 H1 BMA H1 "Carbohydrate core" 14 YZ0 H2 BMA H2 "Carbohydrate core" 15 YZ0 H3 BMA H3 "Carbohydrate core" 16 YZ0 H4 BMA H4 "Carbohydrate core" 17 YZ0 H5 BMA H5 "Carbohydrate core" 18 YZ0 H62 BMA H62 "Carbohydrate core" 19 YZ0 H61 BMA H61 "Carbohydrate core" 20 YZ0 HO2 BMA HO2 "Carbohydrate core" 21 YZ0 HO3 BMA HO3 "Carbohydrate core" 22 YZ0 HO4 BMA HO4 "Carbohydrate core" 23 YZ0 HO6 BMA HO6 "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 YZ0 "CARBOHYDRATE ISOMER" D PDB ? YZ0 "CARBOHYDRATE RING" pyranose PDB ? YZ0 "CARBOHYDRATE ANOMER" beta PDB ? YZ0 "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 YZ0 "Create component" 2012-12-18 RCSB YZ0 "Modify atom id" 2013-02-18 RCSB YZ0 "Modify atom id" 2020-05-09 RCSB YZ0 "Modify atom id" 2020-07-17 RCSB YZ0 "Modify component atom id" 2020-07-17 RCSB YZ0 "Initial release" 2020-07-29 RCSB ##