data_U9M # _chem_comp.id U9M _chem_comp.name "(2R,3R,4S,5S,6S)-6-(dihydroxymethyl)-3,4-dimethoxytetrahydro-2H-pyran-2,5-diol" _chem_comp.type "D-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C8 H16 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-05-05 _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 224.208 _chem_comp.one_letter_code ? _chem_comp.three_letter_code U9M _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 ? _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 U9M O4 O4 O 0 1 N N N 30.539 1.497 50.541 1.018 2.451 -0.258 O4 U9M 1 U9M C4 C4 C 0 1 N N S 29.823 1.272 51.842 0.575 1.165 0.180 C4 U9M 2 U9M C5 C5 C 0 1 N N S 28.517 2.285 51.978 1.438 0.079 -0.467 C5 U9M 3 U9M O5 O5 O 0 1 N N N 27.843 2.069 53.235 0.957 -1.208 -0.073 O5 U9M 4 U9M C6 C6 C 0 1 N N N 27.423 2.112 50.817 2.890 0.242 -0.013 C6 U9M 5 U9M O6 O6 O 0 1 N N N 26.822 0.983 50.639 2.976 0.018 1.396 O6 U9M 6 U9M O6B O6B O 0 1 N N N 27.113 3.101 50.040 3.712 -0.705 -0.697 O6B U9M 7 U9M C3 C3 C 0 1 N N S 30.812 1.547 53.153 -0.886 0.959 -0.232 C3 U9M 8 U9M O3 O3 O 0 1 N N N 32.057 0.701 53.176 -1.709 1.924 0.427 O3 U9M 9 U9M C3M C3M C 0 1 N N N 32.043 -0.741 53.538 -2.874 2.295 -0.313 C3M U9M 10 U9M C2 C2 C 0 1 N N R 29.920 1.292 54.460 -1.325 -0.451 0.174 C2 U9M 11 U9M O2 O2 O 0 1 N N N 30.651 1.501 55.646 -2.664 -0.681 -0.270 O2 U9M 12 U9M C2M C2M C 0 1 N N N 30.399 0.425 56.591 -3.404 -1.581 0.558 C2M U9M 13 U9M C1 C1 C 0 1 N N R 28.654 2.211 54.393 -0.389 -1.475 -0.473 C1 U9M 14 U9M O1 O1 O 0 1 N Y N 27.900 1.970 55.529 -0.758 -2.790 -0.054 O1 U9M 15 U9M H4 H4 H 0 1 N N N 29.460 0.235 51.900 0.661 1.100 1.265 H4 U9M 16 U9M H5 H5 H 0 1 N N N 28.898 3.316 51.930 1.384 0.170 -1.552 H5 U9M 17 U9M H61 H61 H 0 1 N N N 28.213 1.805 50.116 3.231 1.252 -0.242 H61 U9M 18 U9M HO6 HO6 H 0 1 N N N 26.212 1.059 49.915 2.687 -0.863 1.673 HO6 U9M 19 U9M H45 H45 H 0 1 N N N 26.454 2.820 49.417 4.648 -0.659 -0.457 H45 U9M 20 U9M H3 H3 H 0 1 N N N 31.095 2.610 53.134 -0.980 1.075 -1.311 H3 U9M 21 U9M H481 H481 H 0 0 N N N 33.065 -1.143 53.484 -3.445 3.031 0.254 H481 U9M 22 U9M H482 H482 H 0 0 N N N 31.657 -0.858 54.561 -2.575 2.726 -1.269 H482 U9M 23 U9M H483 H483 H 0 0 N N N 31.396 -1.289 52.837 -3.490 1.413 -0.488 H483 U9M 24 U9M H2 H2 H 0 1 N N N 29.575 0.248 54.418 -1.279 -0.549 1.259 H2 U9M 25 U9M H4B1 H4B1 H 0 0 N N N 30.976 0.602 57.511 -2.903 -2.548 0.581 H4B1 U9M 26 U9M H4B2 H4B2 H 0 0 N N N 29.326 0.392 56.832 -3.465 -1.178 1.569 H4B2 U9M 27 U9M H4B3 H4B3 H 0 0 N N N 30.704 -0.533 56.145 -4.409 -1.702 0.154 H4B3 U9M 28 U9M H1 H1 H 0 1 N N N 29.021 3.247 54.429 -0.467 -1.404 -1.558 H1 U9M 29 U9M HO4 HO4 H 0 1 N Y N 31.282 0.908 50.482 1.906 2.685 0.044 HO4 U9M 30 U9M HO1 HO1 H 0 1 N Y N 28.447 2.066 56.299 -0.205 -3.491 -0.426 HO1 U9M 31 # # 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 U9M O4 C4 SING N N 1 U9M C4 C5 SING N N 2 U9M C4 C3 SING N N 3 U9M C4 H4 SING N N 4 U9M C5 O5 SING N N 5 U9M C5 C6 SING N N 6 U9M C5 H5 SING N N 7 U9M O5 C1 SING N N 8 U9M C6 O6 SING N N 9 U9M C6 O6B SING N N 10 U9M C6 H61 SING N N 11 U9M O6 HO6 SING N N 12 U9M O6B H45 SING N N 13 U9M C3 O3 SING N N 14 U9M C3 C2 SING N N 15 U9M C3 H3 SING N N 16 U9M O3 C3M SING N N 17 U9M C3M H481 SING N N 18 U9M C3M H482 SING N N 19 U9M C3M H483 SING N N 20 U9M C2 O2 SING N N 21 U9M C2 C1 SING N N 22 U9M C2 H2 SING N N 23 U9M O2 C2M SING N N 24 U9M C2M H4B1 SING N N 25 U9M C2M H4B2 SING N N 26 U9M C2M H4B3 SING N N 27 U9M C1 O1 SING N N 28 U9M C1 H1 SING N N 29 U9M O4 HO4 SING N N 30 U9M O1 HO1 SING N N 31 # # 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 U9M SMILES ACDLabs 12.01 "OC1C(OC(C(C1OC)OC)O)C(O)O" U9M InChI InChI 1.03 "InChI=1S/C8H16O7/c1-13-4-3(9)5(7(10)11)15-8(12)6(4)14-2/h3-12H,1-2H3/t3-,4-,5-,6+,8+/m0/s1" U9M InChIKey InChI 1.03 ABSMSNIBELWCOB-GRJZWZNASA-N U9M SMILES_CANONICAL CACTVS 3.385 "CO[C@H]1[C@H](O)O[C@H](C(O)O)[C@@H](O)[C@@H]1OC" U9M SMILES CACTVS 3.385 "CO[CH]1[CH](O)O[CH](C(O)O)[CH](O)[CH]1OC" U9M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CO[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1OC)O)C(O)O)O" U9M SMILES "OpenEye OEToolkits" 2.0.7 "COC1C(C(OC(C1OC)O)C(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 U9M "SYSTEMATIC NAME" ACDLabs 12.01 "(2R,3R,4S,5S,6S)-6-(dihydroxymethyl)-3,4-dimethoxytetrahydro-2H-pyran-2,5-diol (non-preferred name)" U9M "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R},3~{R},4~{S},5~{S},6~{S})-6-[bis(oxidanyl)methyl]-3,4-dimethoxy-oxane-2,5-diol" # # 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 U9M "CARBOHYDRATE ISOMER" D PDB ? U9M "CARBOHYDRATE RING" pyranose PDB ? U9M "CARBOHYDRATE ANOMER" beta PDB ? U9M "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 U9M "Create component" 2020-05-05 RCSB U9M "Initial release" 2020-07-29 RCSB ##