data_KGB # _chem_comp.id KGB _chem_comp.name "(2~{S},3~{S},4~{R})-2-(hydroxymethyl)-1-(2-phenylmethoxyethyl)piperidine-3,4,5-triol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H23 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-21 _chem_comp.pdbx_modified_date 2020-07-03 _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 297.347 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KGB _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6RS0 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 KGB O1 O1 O 0 1 N N N 48.763 -14.695 -9.743 -4.166 1.811 1.318 O1 KGB 1 KGB C1 C1 C 0 1 N N N 47.854 -13.632 -9.954 -3.314 1.702 0.175 C1 KGB 2 KGB C2 C2 C 0 1 N N S 47.285 -13.150 -8.629 -2.104 0.832 0.521 C2 KGB 3 KGB C3 C3 C 0 1 N N S 46.359 -14.199 -8.013 -2.584 -0.540 1.002 C3 KGB 4 KGB O2 O2 O 0 1 N N N 45.323 -14.473 -8.964 -1.455 -1.347 1.342 O2 KGB 5 KGB C4 C4 C 0 1 N N R 45.850 -13.741 -6.642 -3.378 -1.218 -0.118 C4 KGB 6 KGB O3 O3 O 0 1 N N N 45.059 -12.552 -6.739 -3.780 -2.523 0.304 O3 KGB 7 KGB C5 C5 C 0 1 N N S 47.035 -13.501 -5.699 -2.494 -1.333 -1.363 C5 KGB 8 KGB O4 O4 O 0 1 N N N 46.971 -12.280 -4.949 -1.363 -2.157 -1.071 O4 KGB 9 KGB C6 C6 C 0 1 N N N 48.349 -13.504 -6.426 -2.017 0.062 -1.775 C6 KGB 10 KGB N1 N1 N 0 1 N N N 48.336 -12.722 -7.659 -1.262 0.668 -0.670 N1 KGB 11 KGB C7 C7 C 0 1 N N N 49.710 -12.721 -8.181 -0.672 1.950 -1.078 C7 KGB 12 KGB H1 H1 H 0 1 N N N 49.110 -14.986 -10.578 -4.955 2.350 1.170 H1 KGB 13 KGB H2 H2 H 0 1 N N N 48.378 -12.800 -10.448 -3.866 1.247 -0.647 H2 KGB 14 KGB H4 H4 H 0 1 N N N 46.665 -12.268 -8.849 -1.526 1.311 1.311 H4 KGB 15 KGB H5 H5 H 0 1 N N N 46.950 -15.114 -7.859 -3.221 -0.417 1.877 H5 KGB 16 KGB H6 H6 H 0 1 N N N 44.730 -15.124 -8.608 -1.685 -2.233 1.656 H6 KGB 17 KGB H7 H7 H 0 1 N N N 45.238 -14.551 -6.219 -4.260 -0.622 -0.352 H7 KGB 18 KGB C8 C8 C 0 1 N N N ? ? ? 0.475 2.307 -0.131 C8 KGB 19 KGB O5 O5 O 0 1 N N N ? ? ? 1.516 1.335 -0.254 O5 KGB 20 KGB C9 C9 C 0 1 N N N ? ? ? 2.641 1.577 0.593 C9 KGB 21 KGB C10 C10 C 0 1 Y N N ? ? ? 3.671 0.497 0.381 C10 KGB 22 KGB C11 C11 C 0 1 Y N N ? ? ? 4.652 0.657 -0.580 C11 KGB 23 KGB C12 C12 C 0 1 Y N N ? ? ? 5.596 -0.333 -0.774 C12 KGB 24 KGB C13 C13 C 0 1 Y N N ? ? ? 5.560 -1.483 -0.008 C13 KGB 25 KGB C14 C14 C 0 1 Y N N ? ? ? 4.579 -1.643 0.953 C14 KGB 26 KGB C15 C15 C 0 1 Y N N ? ? ? 3.637 -0.650 1.150 C15 KGB 27 KGB H3 H3 H 0 1 N N N 47.032 -13.980 -10.596 -2.975 2.695 -0.121 H3 KGB 28 KGB H8 H8 H 0 1 N N N 44.761 -12.298 -5.873 -4.288 -3.011 -0.357 H8 KGB 29 KGB H9 H9 H 0 1 N N N 47.053 -14.340 -4.987 -3.067 -1.777 -2.177 H9 KGB 30 KGB H10 H10 H 0 1 N N N 47.738 -12.209 -4.393 -0.758 -2.273 -1.816 H10 KGB 31 KGB H11 H11 H 0 1 N N N 48.606 -14.544 -6.676 -1.376 -0.018 -2.652 H11 KGB 32 KGB H12 H12 H 0 1 N N N 49.117 -13.087 -5.758 -2.879 0.685 -2.010 H12 KGB 33 KGB H13 H13 H 0 1 N N N 50.569 -12.245 -7.685 -0.290 1.867 -2.096 H13 KGB 34 KGB H14 H14 H 0 1 N N N 50.068 -13.354 -9.007 -1.432 2.730 -1.038 H14 KGB 35 KGB H15 H15 H 0 1 N N N ? ? ? 0.866 3.292 -0.387 H15 KGB 36 KGB H16 H16 H 0 1 N N N ? ? ? 0.109 2.318 0.896 H16 KGB 37 KGB H17 H17 H 0 1 N N N ? ? ? 3.076 2.547 0.351 H17 KGB 38 KGB H18 H18 H 0 1 N N N ? ? ? 2.319 1.573 1.634 H18 KGB 39 KGB H19 H19 H 0 1 N N N ? ? ? 4.681 1.556 -1.178 H19 KGB 40 KGB H20 H20 H 0 1 N N N ? ? ? 6.363 -0.208 -1.525 H20 KGB 41 KGB H21 H21 H 0 1 N N N ? ? ? 6.298 -2.257 -0.161 H21 KGB 42 KGB H22 H22 H 0 1 N N N ? ? ? 4.550 -2.541 1.551 H22 KGB 43 KGB H23 H23 H 0 1 N N N ? ? ? 2.871 -0.775 1.901 H23 KGB 44 # # 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 KGB C1 O1 SING N N 1 KGB C1 C2 SING N N 2 KGB O2 C3 SING N N 3 KGB C2 C3 SING N N 4 KGB C2 N1 SING N N 5 KGB C7 N1 SING N N 6 KGB C3 C4 SING N N 7 KGB N1 C6 SING N N 8 KGB O3 C4 SING N N 9 KGB C4 C5 SING N N 10 KGB C6 C5 SING N N 11 KGB C5 O4 SING N N 12 KGB O1 H1 SING N N 13 KGB C1 H2 SING N N 14 KGB C2 H4 SING N N 15 KGB C3 H5 SING N N 16 KGB O2 H6 SING N N 17 KGB C4 H7 SING N N 18 KGB C8 C7 SING N N 19 KGB O5 C8 SING N N 20 KGB C9 O5 SING N N 21 KGB C10 C11 SING Y N 22 KGB C11 C12 DOUB Y N 23 KGB C12 C13 SING Y N 24 KGB C13 C14 DOUB Y N 25 KGB C14 C15 SING Y N 26 KGB C15 C10 DOUB Y N 27 KGB C9 C10 SING N N 28 KGB C1 H3 SING N N 29 KGB O3 H8 SING N N 30 KGB C5 H9 SING N N 31 KGB O4 H10 SING N N 32 KGB C6 H11 SING N N 33 KGB C6 H12 SING N N 34 KGB C7 H13 SING N N 35 KGB C7 H14 SING N N 36 KGB C8 H15 SING N N 37 KGB C8 H16 SING N N 38 KGB C9 H17 SING N N 39 KGB C9 H18 SING N N 40 KGB C11 H19 SING N N 41 KGB C12 H20 SING N N 42 KGB C13 H21 SING N N 43 KGB C14 H22 SING N N 44 KGB C15 H23 SING N N 45 # # 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 KGB InChI InChI 1.03 "InChI=1S/C15H23NO5/c17-9-12-14(19)15(20)13(18)8-16(12)6-7-21-10-11-4-2-1-3-5-11/h1-5,12-15,17-20H,6-10H2/t12-,13?,14-,15+/m0/s1" KGB InChIKey InChI 1.03 IKHOHXBNNLDFIX-AVOUXACISA-N KGB SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1[C@H](O)[C@H](O)[C@@H](O)CN1CCOCc2ccccc2" KGB SMILES CACTVS 3.385 "OC[CH]1[CH](O)[CH](O)[CH](O)CN1CCOCc2ccccc2" KGB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COCCN2CC([C@H]([C@H]([C@@H]2CO)O)O)O" KGB SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COCCN2CC(C(C(C2CO)O)O)O" # _pdbx_chem_comp_identifier.comp_id KGB _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(2~{S},3~{S},4~{R})-2-(hydroxymethyl)-1-(2-phenylmethoxyethyl)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 KGB "Create component" 2019-05-21 PDBE KGB "Initial release" 2020-07-08 RCSB ##