data_MIG # _chem_comp.id MIG _chem_comp.name "(2R,3R,4R,5S)-1-(2-hydroxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H17 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Miglitol _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-01-14 _chem_comp.pdbx_modified_date 2021-03-01 _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 207.224 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MIG _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 3L4W _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 MIG OAA OAA O 0 1 N N N 42.501 89.475 34.070 2.407 0.442 1.416 OAA MIG 1 MIG OAB OAB O 0 1 N N N 43.540 94.054 36.293 2.874 -1.061 -0.348 OAB MIG 2 MIG OAC OAC O 0 1 N N N 47.342 92.197 32.147 -2.804 1.923 0.157 OAC MIG 3 MIG OAD OAD O 0 1 N N N 48.486 93.759 34.400 -3.227 -0.897 0.155 OAD MIG 4 MIG OAE OAE O 0 1 N N N 47.246 93.438 36.828 -0.897 -2.505 0.497 OAE MIG 5 MIG CAF CAF C 0 1 N N N 43.223 90.215 35.050 2.271 1.621 0.620 CAF MIG 6 MIG CAG CAG C 0 1 N N N 44.264 92.936 36.873 1.574 -1.563 -0.663 CAG MIG 7 MIG CAH CAH C 0 1 N N N 43.204 91.670 34.575 1.884 1.230 -0.808 CAH MIG 8 MIG CAI CAI C 0 1 N N N 45.380 91.695 33.478 -0.444 1.592 -0.253 CAI MIG 9 MIG CAJ CAJ C 0 1 N N S 46.570 92.656 33.252 -1.853 1.014 -0.401 CAJ MIG 10 MIG CAK CAK C 0 1 N N R 47.393 92.821 34.536 -1.931 -0.325 0.338 CAK MIG 11 MIG CAL CAL C 0 1 N N R 46.463 93.333 35.654 -0.869 -1.273 -0.226 CAL MIG 12 MIG CAM CAM C 0 1 N N R 45.251 92.390 35.835 0.512 -0.628 -0.082 CAM MIG 13 MIG NAN NAN N 0 1 N N N 44.550 92.283 34.517 0.535 0.649 -0.808 NAN MIG 14 MIG HOAA HOAA H 0 0 N N N 42.481 88.558 34.316 2.652 0.615 2.336 HOAA MIG 15 MIG HOAB HOAB H 0 0 N N N 42.926 94.399 36.930 3.599 -1.605 -0.686 HOAB MIG 16 MIG HOAC HOAC H 0 0 N N N 48.074 92.785 32.005 -2.808 2.794 -0.262 HOAC MIG 17 MIG HOAD HOAD H 0 0 N N N 48.957 93.819 35.223 -3.950 -0.347 0.486 HOAD MIG 18 MIG HOAE HOAE H 0 0 N N N 46.705 93.752 37.543 -1.745 -2.968 0.452 HOAE MIG 19 MIG HAF HAF H 0 1 N N N 42.745 90.122 36.037 1.497 2.259 1.045 HAF MIG 20 MIG HAFA HAFA H 0 0 N N N 44.256 89.847 35.132 3.218 2.160 0.604 HAFA MIG 21 MIG HAG HAG H 0 1 N N N 44.814 93.274 37.764 1.458 -1.617 -1.746 HAG MIG 22 MIG HAGA HAGA H 0 0 N N N 43.555 92.146 37.161 1.455 -2.558 -0.235 HAGA MIG 23 MIG HAH HAH H 0 1 N N N 42.770 91.697 33.565 1.898 2.115 -1.444 HAH MIG 24 MIG HAHA HAHA H 0 0 N N N 42.590 92.253 35.277 2.595 0.497 -1.189 HAHA MIG 25 MIG HAI HAI H 0 1 N N N 44.803 91.577 32.549 -0.382 2.539 -0.790 HAI MIG 26 MIG HAIA HAIA H 0 0 N N N 45.743 90.706 33.794 -0.230 1.759 0.803 HAIA MIG 27 MIG HAJ HAJ H 0 1 N N N 46.199 93.661 33.003 -2.074 0.860 -1.458 HAJ MIG 28 MIG HAK HAK H 0 1 N N N 47.826 91.837 34.768 -1.750 -0.165 1.401 HAK MIG 29 MIG HAL HAL H 0 1 N N N 46.040 94.317 35.403 -1.074 -1.464 -1.279 HAL MIG 30 MIG HAM HAM H 0 1 N N N 45.610 91.411 36.186 0.722 -0.450 0.972 HAM MIG 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 MIG OAA CAF SING N N 1 MIG OAB CAG SING N N 2 MIG OAC CAJ SING N N 3 MIG OAD CAK SING N N 4 MIG OAE CAL SING N N 5 MIG CAF CAH SING N N 6 MIG CAG CAM SING N N 7 MIG CAH NAN SING N N 8 MIG CAI CAJ SING N N 9 MIG CAI NAN SING N N 10 MIG CAJ CAK SING N N 11 MIG CAK CAL SING N N 12 MIG CAL CAM SING N N 13 MIG CAM NAN SING N N 14 MIG OAA HOAA SING N N 15 MIG OAB HOAB SING N N 16 MIG OAC HOAC SING N N 17 MIG OAD HOAD SING N N 18 MIG OAE HOAE SING N N 19 MIG CAF HAF SING N N 20 MIG CAF HAFA SING N N 21 MIG CAG HAG SING N N 22 MIG CAG HAGA SING N N 23 MIG CAH HAH SING N N 24 MIG CAH HAHA SING N N 25 MIG CAI HAI SING N N 26 MIG CAI HAIA SING N N 27 MIG CAJ HAJ SING N N 28 MIG CAK HAK SING N N 29 MIG CAL HAL SING N N 30 MIG CAM HAM 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 MIG SMILES_CANONICAL CACTVS 3.352 "OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO" MIG SMILES CACTVS 3.352 "OCCN1C[CH](O)[CH](O)[CH](O)[CH]1CO" MIG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C1[C@@H]([C@H]([C@@H]([C@H]([N@@]1CCO)CO)O)O)O" MIG SMILES "OpenEye OEToolkits" 1.7.0 "C1C(C(C(C(N1CCO)CO)O)O)O" MIG InChI InChI 1.03 "InChI=1S/C8H17NO5/c10-2-1-9-3-6(12)8(14)7(13)5(9)4-11/h5-8,10-14H,1-4H2/t5-,6+,7-,8-/m1/s1" MIG InChIKey InChI 1.03 IBAQFPQHRJAVAV-ULAWRXDQSA-N # _pdbx_chem_comp_identifier.comp_id MIG _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.6.1 _pdbx_chem_comp_identifier.identifier "(1R,2R,3R,4R,5S)-1-(2-hydroxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MIG "Create component" 2010-01-14 RCSB MIG "Modify descriptor" 2011-06-04 RCSB MIG "Modify synonyms" 2016-04-12 RCSB MIG "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id MIG _pdbx_chem_comp_synonyms.name Miglitol _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##