data_SJ5 # _chem_comp.id SJ5 _chem_comp.name "(3S,4R,5R)-4,5-dihydroxypiperidine-3-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H11 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-27 _chem_comp.pdbx_modified_date 2018-12-07 _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 161.156 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SJ5 _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 5Z19 _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 SJ5 C2 C1 C 0 1 N N N -403.996 -118.374 849.296 2.034 1.172 0.333 C2 SJ5 1 SJ5 C3 C2 C 0 1 N N R -403.722 -116.932 848.886 1.806 -0.214 -0.276 C3 SJ5 2 SJ5 O3 O1 O 0 1 N N N -402.387 -116.823 848.384 2.790 -1.122 0.222 O3 SJ5 3 SJ5 N N1 N 0 1 N N N -405.412 -118.644 849.501 1.010 2.100 -0.163 N SJ5 4 SJ5 C7 C3 C 0 1 N N N -406.478 -117.950 848.792 -0.336 1.668 0.233 C7 SJ5 5 SJ5 C5 C4 C 0 1 N N S -406.093 -116.515 848.453 -0.635 0.298 -0.379 C5 SJ5 6 SJ5 C6 C5 C 0 1 N N N -407.117 -115.916 847.534 -2.008 -0.154 0.045 C6 SJ5 7 SJ5 O62 O2 O 0 1 N N N -407.308 -114.600 847.513 -3.085 0.583 -0.271 O62 SJ5 8 SJ5 C4 C6 C 0 1 N N R -404.712 -116.492 847.823 0.409 -0.711 0.107 C4 SJ5 9 SJ5 O4 O3 O 0 1 N N N -404.395 -115.175 847.364 0.169 -1.979 -0.506 O4 SJ5 10 SJ5 O61 O4 O 0 1 N N N -407.783 -116.625 846.799 -2.141 -1.180 0.670 O61 SJ5 11 SJ5 H1 H1 H 0 1 N N N -403.622 -119.041 848.505 1.968 1.106 1.419 H1 SJ5 12 SJ5 H2 H2 H 0 1 N N N -403.460 -118.580 850.234 3.022 1.535 0.050 H2 SJ5 13 SJ5 H3 H3 H 0 1 N N N -403.843 -116.287 849.769 1.885 -0.151 -1.361 H3 SJ5 14 SJ5 H4 H4 H 0 1 N N N -401.773 -117.100 849.054 3.700 -0.867 0.018 H4 SJ5 15 SJ5 H5 H5 H 0 1 N N N -405.582 -118.483 850.473 1.075 2.208 -1.164 H5 SJ5 16 SJ5 H7 H7 H 0 1 N N N -407.377 -117.937 849.426 -0.390 1.600 1.320 H7 SJ5 17 SJ5 H8 H8 H 0 1 N N N -406.695 -118.490 847.859 -1.069 2.392 -0.122 H8 SJ5 18 SJ5 H9 H9 H 0 1 N N N -406.065 -115.930 849.384 -0.594 0.368 -1.466 H9 SJ5 19 SJ5 H10 H10 H 0 1 N N N -407.986 -114.388 846.882 -3.945 0.253 0.023 H10 SJ5 20 SJ5 H11 H11 H 0 1 N N N -404.685 -117.206 846.987 0.343 -0.811 1.191 H11 SJ5 21 SJ5 H12 H12 H 0 1 N N N -403.529 -115.175 846.973 0.795 -2.668 -0.242 H12 SJ5 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 SJ5 O61 C6 DOUB N N 1 SJ5 O4 C4 SING N N 2 SJ5 O62 C6 SING N N 3 SJ5 C6 C5 SING N N 4 SJ5 C4 C5 SING N N 5 SJ5 C4 C3 SING N N 6 SJ5 O3 C3 SING N N 7 SJ5 C5 C7 SING N N 8 SJ5 C7 N SING N N 9 SJ5 C3 C2 SING N N 10 SJ5 C2 N SING N N 11 SJ5 C2 H1 SING N N 12 SJ5 C2 H2 SING N N 13 SJ5 C3 H3 SING N N 14 SJ5 O3 H4 SING N N 15 SJ5 N H5 SING N N 16 SJ5 C7 H7 SING N N 17 SJ5 C7 H8 SING N N 18 SJ5 C5 H9 SING N N 19 SJ5 O62 H10 SING N N 20 SJ5 C4 H11 SING N N 21 SJ5 O4 H12 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 SJ5 SMILES ACDLabs 12.01 "C1NCC(C(O)=O)C(C1O)O" SJ5 InChI InChI 1.03 "InChI=1S/C6H11NO4/c8-4-2-7-1-3(5(4)9)6(10)11/h3-5,7-9H,1-2H2,(H,10,11)/t3-,4+,5+/m0/s1" SJ5 InChIKey InChI 1.03 SSMLJUWXZFXWSF-VPENINKCSA-N SJ5 SMILES_CANONICAL CACTVS 3.385 "O[C@@H]1CNC[C@@H]([C@H]1O)C(O)=O" SJ5 SMILES CACTVS 3.385 "O[CH]1CNC[CH]([CH]1O)C(O)=O" SJ5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1[C@@H]([C@H]([C@@H](CN1)O)O)C(=O)O" SJ5 SMILES "OpenEye OEToolkits" 2.0.6 "C1C(C(C(CN1)O)O)C(=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 SJ5 "SYSTEMATIC NAME" ACDLabs 12.01 "(3S,4R,5R)-4,5-dihydroxypiperidine-3-carboxylic acid" SJ5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{S},4~{R},5~{R})-4,5-bis(oxidanyl)piperidine-3-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SJ5 "Create component" 2017-12-27 RCSB SJ5 "Initial release" 2018-12-12 RCSB #