data_8BJ # _chem_comp.id 8BJ _chem_comp.name "(2Z,3aR,5R,6S,7R,7aR)-2-(ethylimino)-5-(hydroxymethyl)hexahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H16 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Thiamet G" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-17 _chem_comp.pdbx_modified_date 2020-06-17 _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 248.299 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8BJ _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 5UHL _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 8BJ C1 C1 C 0 1 N N R 14.127 44.421 -22.027 -2.098 -0.652 0.149 C1 8BJ 1 8BJ C2 C2 C 0 1 N N S 13.978 45.528 -23.069 -2.359 0.850 -0.021 C2 8BJ 2 8BJ C3 C3 C 0 1 N N R 15.238 46.372 -23.124 -1.033 1.584 0.142 C3 8BJ 3 8BJ C4 C4 C 0 1 N N R 16.447 45.532 -23.526 0.021 1.080 -0.830 C4 8BJ 4 8BJ C5 C5 C 0 1 N N N 18.103 45.927 -21.972 2.165 0.446 0.084 C5 8BJ 5 8BJ O1 O1 O 0 1 N N N 12.888 46.370 -22.714 -3.282 1.295 0.975 O1 8BJ 6 8BJ O2 O2 O 0 1 N N N 15.069 47.378 -24.112 -1.243 2.979 -0.084 O2 8BJ 7 8BJ C6 C6 C 0 1 N N N 19.630 46.006 -20.083 4.172 -0.596 0.887 C6 8BJ 8 8BJ C7 C7 C 0 1 N N N 19.890 47.009 -19.074 5.322 -0.835 -0.095 C7 8BJ 9 8BJ C8 C8 C 0 1 N N R 16.469 44.171 -22.801 -0.031 -0.415 -1.092 C8 8BJ 10 8BJ O3 O3 O 0 1 N N N 15.267 43.583 -22.299 -1.253 -1.071 -0.918 O3 8BJ 11 8BJ C C9 C 0 1 N N N 12.929 43.491 -21.976 -3.421 -1.417 0.093 C 8BJ 12 8BJ O O4 O 0 1 N N N 12.641 42.884 -23.235 -3.181 -2.803 0.349 O 8BJ 13 8BJ S S1 S 0 1 N N N 17.507 44.360 -21.345 1.255 -1.076 0.018 S 8BJ 14 8BJ N N1 N 0 1 N N N 17.565 46.363 -23.048 1.342 1.455 -0.332 N 8BJ 15 8BJ N1 N2 N 0 1 N N N 19.061 46.574 -21.301 3.406 0.579 0.464 N1 8BJ 16 8BJ H1 H1 H 0 1 N N N 14.245 44.890 -21.039 -1.605 -0.836 1.104 H1 8BJ 17 8BJ H2 H2 H 0 1 N N N 13.806 45.071 -24.055 -2.767 1.043 -1.013 H2 8BJ 18 8BJ H3 H3 H 0 1 N N N 15.420 46.821 -22.137 -0.672 1.442 1.161 H3 8BJ 19 8BJ H4 H4 H 0 1 N N N 16.482 45.392 -24.616 -0.133 1.583 -1.785 H4 8BJ 20 8BJ H5 H5 H 0 1 N N N 12.090 45.856 -22.675 -4.141 0.853 0.941 H5 8BJ 21 8BJ H6 H6 H 0 1 N N N 14.321 47.919 -23.889 -1.876 3.386 0.523 H6 8BJ 22 8BJ H7 H7 H 0 1 N N N 18.924 45.269 -19.674 3.520 -1.469 0.902 H7 8BJ 23 8BJ H8 H8 H 0 1 N N N 20.577 45.506 -20.336 4.576 -0.427 1.885 H8 8BJ 24 8BJ H9 H9 H 0 1 N N N 20.316 46.529 -18.181 4.918 -1.004 -1.093 H9 8BJ 25 8BJ H10 H10 H 0 1 N N N 20.602 47.749 -19.468 5.974 0.039 -0.110 H10 8BJ 26 8BJ H11 H11 H 0 1 N N N 18.949 47.512 -18.806 5.892 -1.709 0.220 H11 8BJ 27 8BJ H12 H12 H 0 1 N N N 16.993 43.449 -23.444 0.307 -0.591 -2.113 H12 8BJ 28 8BJ H13 H13 H 0 1 N N N 12.050 44.069 -21.656 -4.102 -1.021 0.846 H13 8BJ 29 8BJ H14 H14 H 0 1 N N N 13.132 42.697 -21.242 -3.866 -1.302 -0.896 H14 8BJ 30 8BJ H15 H15 H 0 1 N N N 11.886 42.314 -23.147 -3.978 -3.350 0.329 H15 8BJ 31 8BJ H16 H16 H 0 1 N N N 17.874 47.189 -23.519 1.625 2.382 -0.298 H16 8BJ 32 # # 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 8BJ O2 C3 SING N N 1 8BJ C4 C3 SING N N 2 8BJ C4 N SING N N 3 8BJ C4 C8 SING N N 4 8BJ O C SING N N 5 8BJ C3 C2 SING N N 6 8BJ C2 O1 SING N N 7 8BJ C2 C1 SING N N 8 8BJ N C5 SING N N 9 8BJ C8 O3 SING N N 10 8BJ C8 S SING N N 11 8BJ O3 C1 SING N N 12 8BJ C1 C SING N N 13 8BJ C5 S SING N N 14 8BJ C5 N1 DOUB N N 15 8BJ N1 C6 SING N N 16 8BJ C6 C7 SING N N 17 8BJ C1 H1 SING N N 18 8BJ C2 H2 SING N N 19 8BJ C3 H3 SING N N 20 8BJ C4 H4 SING N N 21 8BJ O1 H5 SING N N 22 8BJ O2 H6 SING N N 23 8BJ C6 H7 SING N N 24 8BJ C6 H8 SING N N 25 8BJ C7 H9 SING N N 26 8BJ C7 H10 SING N N 27 8BJ C7 H11 SING N N 28 8BJ C8 H12 SING N N 29 8BJ C H13 SING N N 30 8BJ C H14 SING N N 31 8BJ O H15 SING N N 32 8BJ N H16 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 8BJ SMILES ACDLabs 12.01 "C2(CO)C(O)C(C1NC(/SC1O2)=N/CC)O" 8BJ InChI InChI 1.03 "InChI=1S/C9H16N2O4S/c1-2-10-9-11-5-7(14)6(13)4(3-12)15-8(5)16-9/h4-8,12-14H,2-3H2,1H3,(H,10,11)/t4-,5-,6-,7-,8-/m1/s1" 8BJ InChIKey InChI 1.03 PPAIMZHKIXDJRN-FMDGEEDCSA-N 8BJ SMILES_CANONICAL CACTVS 3.385 "CCN=C1N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1" 8BJ SMILES CACTVS 3.385 "CCN=C1N[CH]2[CH](O)[CH](O)[CH](CO)O[CH]2S1" 8BJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC/N=C\1/N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2S1)CO)O)O" 8BJ SMILES "OpenEye OEToolkits" 2.0.6 "CCN=C1NC2C(C(C(OC2S1)CO)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 8BJ "SYSTEMATIC NAME" ACDLabs 12.01 "(2Z,3aR,5R,6S,7R,7aR)-2-(ethylimino)-5-(hydroxymethyl)hexahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol" 8BJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{Z},3~{a}~{R},5~{R},6~{S},7~{R},7~{a}~{R})-2-ethylimino-5-(hydroxymethyl)-1,3~{a},5,6,7,7~{a}-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8BJ "Create component" 2017-01-17 RCSB 8BJ "Initial release" 2017-03-29 RCSB 8BJ "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 8BJ _pdbx_chem_comp_synonyms.name "Thiamet G" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##