data_KFW # _chem_comp.id KFW _chem_comp.name "(2~{S},3~{R})-2-(hydroxymethyl)piperidin-3-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H13 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 131.173 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KFW _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 6RRX _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 KFW N1 N1 N 0 1 N N N 47.955 -13.123 -7.272 0.105 -1.368 -0.265 N1 KFW 1 KFW C1 C1 C 0 1 N N N 45.774 -13.794 -6.333 1.910 0.284 -0.334 C1 KFW 2 KFW C2 C2 C 0 1 N N S 46.789 -14.001 -7.451 0.514 -0.038 0.203 C2 KFW 3 KFW C3 C3 C 0 1 N N N 48.988 -13.296 -8.310 -1.215 -1.734 0.264 C3 KFW 4 KFW C4 C4 C 0 1 N N N 48.426 -13.170 -9.716 -2.262 -0.737 -0.238 C4 KFW 5 KFW C5 C5 C 0 1 N N N 47.215 -14.076 -9.910 -1.880 0.672 0.223 C5 KFW 6 KFW C6 C6 C 0 1 N N R 46.180 -13.795 -8.842 -0.481 1.010 -0.301 C6 KFW 7 KFW O1 O1 O 0 1 N N N 45.058 -12.575 -6.505 2.859 -0.623 0.229 O1 KFW 8 KFW O2 O2 O 0 1 N N N 45.059 -14.655 -8.978 -0.094 2.302 0.172 O2 KFW 9 KFW H1 H1 H 0 1 N N N 48.365 -13.320 -6.382 0.795 -2.064 -0.026 H1 KFW 10 KFW H3 H3 H 0 1 N N N 45.061 -14.632 -6.336 1.913 0.185 -1.420 H3 KFW 11 KFW H4 H4 H 0 1 N N N 46.303 -13.766 -5.369 2.177 1.305 -0.062 H4 KFW 12 KFW H5 H5 H 0 1 N N N 47.134 -15.044 -7.395 0.533 -0.026 1.293 H5 KFW 13 KFW H6 H6 H 0 1 N N N 49.437 -14.294 -8.198 -1.477 -2.737 -0.074 H6 KFW 14 KFW H7 H7 H 0 1 N N N 49.762 -12.527 -8.169 -1.188 -1.714 1.354 H7 KFW 15 KFW H8 H8 H 0 1 N N N 49.205 -13.452 -10.440 -2.299 -0.766 -1.327 H8 KFW 16 KFW H9 H9 H 0 1 N N N 48.125 -12.126 -9.890 -3.239 -1.000 0.167 H9 KFW 17 KFW H10 H10 H 0 1 N N N 46.776 -13.889 -10.901 -2.599 1.391 -0.169 H10 KFW 18 KFW H11 H11 H 0 1 N N N 47.532 -15.127 -9.842 -1.880 0.712 1.312 H11 KFW 19 KFW H12 H12 H 0 1 N N N 45.861 -12.746 -8.929 -0.490 1.008 -1.391 H12 KFW 20 KFW H13 H13 H 0 1 N N N 44.434 -12.471 -5.796 3.767 -0.477 -0.068 H13 KFW 21 KFW H14 H14 H 0 1 N N N 44.425 -14.460 -8.298 -0.683 3.016 -0.108 H14 KFW 22 # # 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 KFW C5 C4 SING N N 1 KFW C5 C6 SING N N 2 KFW C4 C3 SING N N 3 KFW O2 C6 SING N N 4 KFW C6 C2 SING N N 5 KFW C3 N1 SING N N 6 KFW C2 N1 SING N N 7 KFW C2 C1 SING N N 8 KFW O1 C1 SING N N 9 KFW N1 H1 SING N N 10 KFW C1 H3 SING N N 11 KFW C1 H4 SING N N 12 KFW C2 H5 SING N N 13 KFW C3 H6 SING N N 14 KFW C3 H7 SING N N 15 KFW C4 H8 SING N N 16 KFW C4 H9 SING N N 17 KFW C5 H10 SING N N 18 KFW C5 H11 SING N N 19 KFW C6 H12 SING N N 20 KFW O1 H13 SING N N 21 KFW O2 H14 SING N N 22 # # 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 KFW InChI InChI 1.03 "InChI=1S/C6H13NO2/c8-4-5-6(9)2-1-3-7-5/h5-9H,1-4H2/t5-,6+/m0/s1" KFW InChIKey InChI 1.03 WRLZCUCTSFUOQY-NTSWFWBYSA-N KFW SMILES_CANONICAL CACTVS 3.385 OC[C@@H]1NCCC[C@H]1O KFW SMILES CACTVS 3.385 OC[CH]1NCCC[CH]1O KFW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1C[C@H]([C@@H](NC1)CO)O" KFW SMILES "OpenEye OEToolkits" 2.0.7 "C1CC(C(NC1)CO)O" # _pdbx_chem_comp_identifier.comp_id KFW _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)piperidin-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 KFW "Create component" 2019-05-21 PDBE KFW "Initial release" 2020-07-08 RCSB ##