data_KGE # _chem_comp.id KGE _chem_comp.name "(2~{S},3~{R})-2-(hydroxymethyl)-1,2,3,6-tetrahydropyridin-3-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H11 N O2" _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 129.157 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KGE _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 6RRY _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 KGE O1 O1 O 0 1 N N N 44.951 -11.763 -6.016 2.848 -0.488 0.262 O1 KGE 1 KGE C1 C1 C 0 1 N N N 45.777 -12.888 -5.665 1.883 0.401 -0.306 C1 KGE 2 KGE C2 C2 C 0 1 N N S 46.733 -13.284 -6.782 0.483 0.001 0.162 C2 KGE 3 KGE N1 N1 N 0 1 N N N 47.993 -12.522 -6.722 0.145 -1.330 -0.369 N1 KGE 4 KGE C3 C3 C 0 1 N N N 49.020 -13.053 -7.635 -1.104 -1.814 0.233 C3 KGE 5 KGE C4 C4 C 0 1 N N N 48.462 -13.387 -8.975 -2.178 -0.771 0.113 C4 KGE 6 KGE C5 C5 C 0 1 N N N 47.165 -13.398 -9.240 -1.932 0.477 -0.146 C5 KGE 7 KGE C6 C6 C 0 1 N N R 46.115 -13.138 -8.191 -0.543 1.008 -0.363 C6 KGE 8 KGE O2 O2 O 0 1 N N N 44.985 -14.001 -8.339 -0.393 2.247 0.333 O2 KGE 9 KGE H1 H1 H 0 1 N N N 44.374 -11.555 -5.291 3.760 -0.293 0.007 H1 KGE 10 KGE H2 H2 H 0 1 N N N 45.126 -13.745 -5.438 2.096 1.421 0.014 H2 KGE 11 KGE H3 H3 H 0 1 N N N 46.366 -12.628 -4.773 1.933 0.343 -1.393 H3 KGE 12 KGE H4 H4 H 0 1 N N N 46.974 -14.348 -6.644 0.454 -0.022 1.252 H4 KGE 13 KGE H5 H5 H 0 1 N N N 48.346 -12.559 -5.787 0.898 -1.984 -0.214 H5 KGE 14 KGE H7 H7 H 0 1 N N N 49.450 -13.964 -7.193 -1.424 -2.721 -0.280 H7 KGE 15 KGE H8 H8 H 0 1 N N N 49.810 -12.297 -7.758 -0.935 -2.036 1.286 H8 KGE 16 KGE H9 H9 H 0 1 N N N 49.150 -13.633 -9.770 -3.205 -1.074 0.251 H9 KGE 17 KGE H10 H10 H 0 1 N N N 46.846 -13.602 -10.251 -2.763 1.164 -0.208 H10 KGE 18 KGE H11 H11 H 0 1 N N N 45.782 -12.095 -8.298 -0.379 1.170 -1.429 H11 KGE 19 KGE H12 H12 H 0 1 N N N 44.347 -13.807 -7.662 -1.009 2.935 0.049 H12 KGE 20 # # 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 KGE C5 C4 DOUB N N 1 KGE C5 C6 SING N N 2 KGE C4 C3 SING N N 3 KGE O2 C6 SING N N 4 KGE C6 C2 SING N N 5 KGE C3 N1 SING N N 6 KGE C2 N1 SING N N 7 KGE C2 C1 SING N N 8 KGE O1 C1 SING N N 9 KGE O1 H1 SING N N 10 KGE C1 H2 SING N N 11 KGE C1 H3 SING N N 12 KGE C2 H4 SING N N 13 KGE N1 H5 SING N N 14 KGE C3 H7 SING N N 15 KGE C3 H8 SING N N 16 KGE C4 H9 SING N N 17 KGE C5 H10 SING N N 18 KGE C6 H11 SING N N 19 KGE O2 H12 SING N N 20 # # 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 KGE InChI InChI 1.03 "InChI=1S/C6H11NO2/c8-4-5-6(9)2-1-3-7-5/h1-2,5-9H,3-4H2/t5-,6+/m0/s1" KGE InChIKey InChI 1.03 IIZFBLMFSCOJPJ-NTSWFWBYSA-N KGE SMILES_CANONICAL CACTVS 3.385 OC[C@@H]1NCC=C[C@H]1O KGE SMILES CACTVS 3.385 OC[CH]1NCC=C[CH]1O KGE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1C=C[C@H]([C@@H](N1)CO)O" KGE SMILES "OpenEye OEToolkits" 2.0.7 "C1C=CC(C(N1)CO)O" # _pdbx_chem_comp_identifier.comp_id KGE _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~{R})-2-(hydroxymethyl)-1,2,3,6-tetrahydropyridin-3-ol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KGE "Create component" 2019-05-21 PDBE KGE "Initial release" 2020-07-08 RCSB ##