data_H1M # _chem_comp.id H1M _chem_comp.name "methyl 2-deoxy-2-(2-hydroxyethyl)-alpha-D-mannopyranoside" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C9 H18 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;methyl 2-deoxy-2-(2-hydroxyethyl)-alpha-D-mannoside; methyl 2-deoxy-2-(2-hydroxyethyl)-D-mannoside; methyl 2-deoxy-2-(2-hydroxyethyl)-mannoside ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-05-19 _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 222.236 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H1M _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 3D4K _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 H1M "methyl 2-deoxy-2-(2-hydroxyethyl)-alpha-D-mannoside" PDB ? 2 H1M "methyl 2-deoxy-2-(2-hydroxyethyl)-D-mannoside" PDB ? 3 H1M "methyl 2-deoxy-2-(2-hydroxyethyl)-mannoside" 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 H1M C9 C9 C 0 1 N N N 60.010 37.545 59.552 1.069 2.755 1.693 C9 H1M 1 H1M O1 O1 O 0 1 N N N 60.201 36.976 58.231 0.421 1.481 1.735 O1 H1M 2 H1M C1 C1 C 0 1 N N S 59.857 35.625 58.044 -0.336 1.175 0.563 C1 H1M 3 H1M C2 C2 C 0 1 N N S 60.245 35.151 56.625 -1.177 -0.079 0.812 C2 H1M 4 H1M C7 C7 C 0 1 N N N 59.940 33.650 56.487 -2.033 -0.375 -0.422 C7 H1M 5 H1M C8 C8 C 0 1 N N N 61.031 32.812 57.158 -3.044 0.756 -0.624 C8 H1M 6 H1M O8 O8 O 0 1 N N N 60.753 31.414 56.959 -3.843 0.481 -1.776 O8 H1M 7 H1M C3 C3 C 0 1 N N R 59.441 35.978 55.607 -0.245 -1.264 1.084 C3 H1M 8 H1M O3 O3 O 0 1 N N N 59.706 35.482 54.274 -1.019 -2.454 1.245 O3 H1M 9 H1M C4 C4 C 0 1 N N S 57.954 35.778 55.876 0.711 -1.430 -0.101 C4 H1M 10 H1M O4 O4 O 0 1 N N N 57.218 36.592 54.970 1.633 -2.487 0.175 O4 H1M 11 H1M C5 C5 C 0 1 N N R 57.642 36.228 57.307 1.479 -0.123 -0.314 C5 H1M 12 H1M O5 O5 O 0 1 N N N 58.435 35.455 58.245 0.552 0.942 -0.532 O5 H1M 13 H1M C6 C6 C 0 1 N N N 56.185 35.951 57.641 2.393 -0.262 -1.533 C6 H1M 14 H1M O6 O6 O 0 1 N N N 55.960 34.525 57.618 3.194 0.914 -1.664 O6 H1M 15 H1M H9 H9 H 0 1 N N N 59.962 36.737 60.296 1.622 2.912 2.618 H9 H1M 16 H1M H9A H9A H 0 1 N N N 60.852 38.212 59.789 1.757 2.785 0.848 H9A H1M 17 H1M H9B H9B H 0 1 N N N 59.071 38.118 59.572 0.320 3.539 1.580 H9B H1M 18 H1M H1 H1 H 0 1 N N N 60.409 35.018 58.776 -0.993 2.012 0.326 H1 H1M 19 H1M H2 H2 H 0 1 N N N 61.320 35.297 56.441 -1.824 0.081 1.674 H2 H1M 20 H1M H7 H7 H 0 1 N N N 58.974 33.434 56.968 -1.391 -0.449 -1.300 H7 H1M 21 H1M H7A H7A H 0 1 N N N 59.903 33.393 55.418 -2.564 -1.316 -0.279 H7A H1M 22 H1M H8 H8 H 0 1 N N N 62.007 33.058 56.715 -3.686 0.831 0.254 H8 H1M 23 H1M H8A H8A H 0 1 N N N 61.051 33.032 58.236 -2.513 1.697 -0.767 H8A H1M 24 H1M HO8 HO8 H 0 1 N N N 60.692 31.232 56.029 -4.507 1.157 -1.965 HO8 H1M 25 H1M H3 H3 H 0 1 N N N 59.724 37.038 55.694 0.329 -1.075 1.992 H3 H1M 26 H1M HO3 HO3 H 0 1 N Y N 59.764 36.213 53.670 -0.491 -3.245 1.421 HO3 H1M 27 H1M H4 H4 H 0 1 N N N 57.684 34.720 55.748 0.141 -1.668 -0.998 H4 H1M 28 H1M HO4 HO4 H 0 1 N Y N 57.054 37.440 55.367 2.270 -2.648 -0.535 HO4 H1M 29 H1M H5 H5 H 0 1 N N N 57.864 37.303 57.379 2.081 0.093 0.568 H5 H1M 30 H1M H61 H6 H 0 1 N N N 55.954 36.345 58.642 3.040 -1.130 -1.406 H61 H1M 31 H1M H62 H6A H 0 1 N N N 55.535 36.441 56.902 1.786 -0.389 -2.430 H62 H1M 32 H1M HO6 HO6 H 0 1 N Y N 55.911 34.226 56.718 3.799 0.896 -2.418 HO6 H1M 33 # # 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 H1M O1 C9 SING N N 1 H1M C9 H9 SING N N 2 H1M C9 H9A SING N N 3 H1M C9 H9B SING N N 4 H1M C1 O1 SING N N 5 H1M C2 C1 SING N N 6 H1M C1 O5 SING N N 7 H1M C1 H1 SING N N 8 H1M C3 C2 SING N N 9 H1M C7 C2 SING N N 10 H1M C2 H2 SING N N 11 H1M C7 C8 SING N N 12 H1M C7 H7 SING N N 13 H1M C7 H7A SING N N 14 H1M O8 C8 SING N N 15 H1M C8 H8 SING N N 16 H1M C8 H8A SING N N 17 H1M O8 HO8 SING N N 18 H1M O3 C3 SING N N 19 H1M C3 C4 SING N N 20 H1M C3 H3 SING N N 21 H1M O3 HO3 SING N N 22 H1M O4 C4 SING N N 23 H1M C4 C5 SING N N 24 H1M C4 H4 SING N N 25 H1M O4 HO4 SING N N 26 H1M C5 C6 SING N N 27 H1M C5 O5 SING N N 28 H1M C5 H5 SING N N 29 H1M O6 C6 SING N N 30 H1M C6 H61 SING N N 31 H1M C6 H62 SING N N 32 H1M O6 HO6 SING N N 33 # # 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 H1M SMILES ACDLabs 10.04 "O(C)C1OC(C(O)C(O)C1CCO)CO" H1M SMILES_CANONICAL CACTVS 3.341 "CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1CCO" H1M SMILES CACTVS 3.341 "CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1CCO" H1M SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)CCO" H1M SMILES "OpenEye OEToolkits" 1.5.0 "COC1C(C(C(C(O1)CO)O)O)CCO" H1M InChI InChI 1.03 "InChI=1S/C9H18O6/c1-14-9-5(2-3-10)7(12)8(13)6(4-11)15-9/h5-13H,2-4H2,1H3/t5-,6+,7+,8+,9-/m0/s1" H1M InChIKey InChI 1.03 FAFNJLOZTBABPO-CBHQDSPSSA-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 H1M "SYSTEMATIC NAME" ACDLabs 10.04 "methyl 2-deoxy-2-(2-hydroxyethyl)-alpha-D-mannopyranoside" H1M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3S,4R,5S,6S)-5-(2-hydroxyethyl)-2-(hydroxymethyl)-6-methoxy-oxane-3,4-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 H1M "CARBOHYDRATE ISOMER" D PDB ? H1M "CARBOHYDRATE RING" pyranose PDB ? H1M "CARBOHYDRATE ANOMER" alpha PDB ? H1M "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 H1M "Create component" 2008-05-19 RCSB H1M "Modify descriptor" 2011-06-04 RCSB H1M "Other modification" 2020-07-03 RCSB H1M "Modify synonyms" 2020-07-17 RCSB H1M "Modify internal type" 2020-07-17 RCSB H1M "Modify linking type" 2020-07-17 RCSB H1M "Modify atom id" 2020-07-17 RCSB H1M "Modify component atom id" 2020-07-17 RCSB H1M "Modify leaving atom flag" 2020-07-17 RCSB ##