data_TMX # _chem_comp.id TMX _chem_comp.name "2-deoxy-2-(trimethylammonio)-beta-D-glucopyranose" _chem_comp.type "D-saccharide, beta linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C9 H20 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;2-deoxy-2-(trimethylammonio)-beta-D-glucose; 2-deoxy-2-(trimethylammonio)-D-glucose; 2-deoxy-2-(trimethylammonio)-glucose ; _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2010-09-02 _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 222.259 _chem_comp.one_letter_code ? _chem_comp.three_letter_code TMX _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 3NSN _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 TMX "2-deoxy-2-(trimethylammonio)-beta-D-glucose" PDB ? 2 TMX "2-deoxy-2-(trimethylammonio)-D-glucose" PDB ? 3 TMX "2-deoxy-2-(trimethylammonio)-glucose" 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 TMX C1 C1 C 0 1 N N R 39.239 -1.399 11.883 0.186 -1.300 0.150 C1 TMX 1 TMX O1 O1 O 0 1 N Y N 38.881 0.048 11.787 0.775 -2.493 -0.370 O1 TMX 2 TMX C2 C2 C 0 1 N N R 40.229 -1.638 10.739 0.951 -0.082 -0.375 C2 TMX 3 TMX N2 N2 N 1 1 N N N 40.176 -3.078 10.255 2.339 -0.131 0.104 N2 TMX 4 TMX C3 C3 C 0 1 N N R 41.683 -1.143 11.077 0.278 1.194 0.138 C3 TMX 5 TMX O3 O3 O 0 1 N N N 42.285 -0.360 9.958 0.941 2.337 -0.406 O3 TMX 6 TMX C4 C4 C 0 1 N N S 41.750 -0.343 12.409 -1.190 1.196 -0.301 C4 TMX 7 TMX O4 O4 O 0 1 N N N 43.124 -0.114 12.612 -1.847 2.347 0.233 O4 TMX 8 TMX C5 C5 C 0 1 N N R 41.166 -1.224 13.520 -1.872 -0.071 0.221 C5 TMX 9 TMX O5 O5 O 0 1 N N N 39.752 -1.606 13.239 -1.178 -1.220 -0.269 O5 TMX 10 TMX C6 C6 C 0 1 N N N 41.226 -0.523 14.809 -3.323 -0.106 -0.265 C6 TMX 11 TMX O6 O6 O 0 1 N N N 40.850 -1.419 15.882 -3.993 -1.226 0.316 O6 TMX 12 TMX C7 C7 C 0 1 N N N 40.321 -4.140 11.271 2.354 -0.062 1.571 C7 TMX 13 TMX C8 C8 C 0 1 N N N 41.197 -3.289 9.193 2.964 -1.386 -0.334 C8 TMX 14 TMX C9 C9 C 0 1 N N N 38.861 -3.371 9.647 3.088 1.007 -0.448 C9 TMX 15 TMX H1 H1 H 0 1 N N N 38.421 -2.124 11.759 0.232 -1.316 1.239 H1 TMX 16 TMX HO1 HO1 H 0 1 N Y N 38.263 0.268 12.474 0.340 -3.306 -0.079 HO1 TMX 17 TMX H2 H2 H 0 1 N N N 39.909 -1.012 9.893 0.940 -0.087 -1.465 H2 TMX 18 TMX H3 H3 H 0 1 N N N 42.284 -2.054 11.213 0.332 1.224 1.227 H3 TMX 19 TMX HO3 HO3 H 0 1 N Y N 43.160 -0.080 10.201 0.566 3.182 -0.122 HO3 TMX 20 TMX H4 H4 H 0 1 N N N 41.187 0.602 12.397 -1.244 1.219 -1.390 H4 TMX 21 TMX HO4 HO4 H 0 1 N Y N 43.248 0.376 13.416 -2.782 2.413 -0.006 HO4 TMX 22 TMX H5 H5 H 0 1 N N N 41.772 -2.141 13.561 -1.854 -0.071 1.311 H5 TMX 23 TMX H61 H16 H 0 1 N N N 42.252 -0.164 14.979 -3.828 0.813 0.032 H61 TMX 24 TMX H62 H26 H 0 1 N N N 40.533 0.331 14.790 -3.340 -0.195 -1.351 H62 TMX 25 TMX HO6 HO6 H 0 1 N Y N 40.892 -0.956 16.711 -4.919 -1.311 0.052 HO6 TMX 26 TMX H17 H17 H 0 1 N N N 39.571 -3.996 12.063 1.799 -0.905 1.980 H17 TMX 27 TMX H27 H27 H 0 1 N N N 40.171 -5.122 10.799 3.384 -0.098 1.926 H27 TMX 28 TMX H37 H37 H 0 1 N N N 41.329 -4.094 11.708 1.891 0.870 1.895 H37 TMX 29 TMX H18 H18 H 0 1 N N N 42.198 -3.082 9.600 2.732 -1.561 -1.385 H18 TMX 30 TMX H28 H28 H 0 1 N N N 41.152 -4.331 8.843 4.044 -1.318 -0.207 H28 TMX 31 TMX H38 H38 H 0 1 N N N 40.996 -2.610 8.351 2.579 -2.212 0.265 H38 TMX 32 TMX H19 H19 H 0 1 N N N 38.069 -3.228 10.397 2.767 1.925 0.043 H19 TMX 33 TMX H29 H29 H 0 1 N N N 38.689 -2.691 8.799 4.154 0.857 -0.278 H29 TMX 34 TMX H39 H39 H 0 1 N N N 38.845 -4.412 9.291 2.898 1.082 -1.519 H39 TMX 35 # # 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 TMX C8 N2 SING N N 1 TMX C9 N2 SING N N 2 TMX O3 C3 SING N N 3 TMX N2 C2 SING N N 4 TMX N2 C7 SING N N 5 TMX C2 C3 SING N N 6 TMX C2 C1 SING N N 7 TMX C3 C4 SING N N 8 TMX O1 C1 SING N N 9 TMX C1 O5 SING N N 10 TMX C4 O4 SING N N 11 TMX C4 C5 SING N N 12 TMX O5 C5 SING N N 13 TMX C5 C6 SING N N 14 TMX C6 O6 SING N N 15 TMX C1 H1 SING N N 16 TMX O1 HO1 SING N N 17 TMX C2 H2 SING N N 18 TMX C3 H3 SING N N 19 TMX O3 HO3 SING N N 20 TMX C4 H4 SING N N 21 TMX O4 HO4 SING N N 22 TMX C5 H5 SING N N 23 TMX C6 H61 SING N N 24 TMX C6 H62 SING N N 25 TMX O6 HO6 SING N N 26 TMX C7 H17 SING N N 27 TMX C7 H27 SING N N 28 TMX C7 H37 SING N N 29 TMX C8 H18 SING N N 30 TMX C8 H28 SING N N 31 TMX C8 H38 SING N N 32 TMX C9 H19 SING N N 33 TMX C9 H29 SING N N 34 TMX C9 H39 SING N N 35 # # 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 TMX SMILES ACDLabs 12.01 "OC1OC(C(O)C(O)C1[N+](C)(C)C)CO" TMX SMILES_CANONICAL CACTVS 3.370 "C[N+](C)(C)[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O" TMX SMILES CACTVS 3.370 "C[N+](C)(C)[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O" TMX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[N+](C)(C)[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O" TMX SMILES "OpenEye OEToolkits" 1.7.0 "C[N+](C)(C)C1C(C(C(OC1O)CO)O)O" TMX InChI InChI 1.03 "InChI=1S/C9H20NO5/c1-10(2,3)6-8(13)7(12)5(4-11)15-9(6)14/h5-9,11-14H,4H2,1-3H3/q+1/t5-,6-,7-,8-,9-/m1/s1" TMX InChIKey InChI 1.03 SYZAECJPHGGBMC-JGKVKWKGSA-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 TMX "SYSTEMATIC NAME" ACDLabs 12.01 "2-deoxy-2-(trimethylammonio)-beta-D-glucopyranose" TMX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "trimethyl-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]azanium" # # 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 TMX "CARBOHYDRATE ISOMER" D PDB ? TMX "CARBOHYDRATE RING" pyranose PDB ? TMX "CARBOHYDRATE ANOMER" beta PDB ? TMX "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 TMX "Create component" 2010-09-02 PDBJ TMX "Modify descriptor" 2011-06-04 RCSB TMX "Other modification" 2020-07-03 RCSB TMX "Modify synonyms" 2020-07-17 RCSB TMX "Modify linking type" 2020-07-17 RCSB TMX "Modify atom id" 2020-07-17 RCSB TMX "Modify component atom id" 2020-07-17 RCSB TMX "Modify leaving atom flag" 2020-07-17 RCSB ##