data_5UK # _chem_comp.id 5UK _chem_comp.name "2-IMINO,3-CARBOXY,5-OXO,6-HYDROXY HEXANOIC ACID " _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H9 N O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-12-03 _chem_comp.pdbx_modified_date 2016-08-24 _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 203.149 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5UK _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 5F3D _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 5UK OAC O1 O 0 1 N N N 12.735 4.401 13.419 -4.023 -0.803 -0.144 OAC 5UK 1 5UK CAJ C1 C 0 1 N N N 11.769 3.989 12.770 -2.849 -0.205 -0.420 CAJ 5UK 2 5UK OAE O2 O 0 1 N N N 11.204 4.660 11.898 -2.829 0.824 -1.065 OAE 5UK 3 5UK CAL C2 C 0 1 N N N 11.325 2.578 12.968 -1.581 -0.802 0.063 CAL 5UK 4 5UK NAA N1 N 0 1 N N N 10.764 2.308 14.043 -1.603 -1.887 0.743 NAA 5UK 5 5UK CAN C3 C 0 1 N N S 11.124 1.649 11.756 -0.267 -0.132 -0.246 CAN 5UK 6 5UK CAK C4 C 0 1 N N N 10.145 2.333 10.849 -0.212 1.207 0.441 CAK 5UK 7 5UK OAF O3 O 0 1 N N N 10.377 2.553 9.649 -1.144 1.581 1.113 OAF 5UK 8 5UK OAD O4 O 0 1 N N N 9.103 2.660 11.365 0.873 1.987 0.307 OAD 5UK 9 5UK CAI C5 C 0 1 N N N 12.399 1.283 11.012 0.882 -1.010 0.254 CAI 5UK 10 5UK CAM C6 C 0 1 N N N 13.152 0.095 11.612 2.197 -0.402 -0.163 CAM 5UK 11 5UK CAH C7 C 0 1 N N N 12.893 -0.491 12.994 3.491 -1.078 0.208 CAH 5UK 12 5UK OAB O5 O 0 1 N N N 12.467 -1.850 12.890 4.589 -0.315 -0.297 OAB 5UK 13 5UK OAG O6 O 0 1 N N N 14.062 -0.355 10.985 2.212 0.627 -0.795 OAG 5UK 14 5UK H1 H1 H 0 1 N N N 12.952 5.282 13.139 -4.823 -0.376 -0.480 H1 5UK 15 5UK H2 H2 H 0 1 N N N 10.691 3.108 14.639 -2.449 -2.318 0.942 H2 5UK 16 5UK H3 H3 H 0 1 N N N 10.664 0.718 12.120 -0.175 0.008 -1.324 H3 5UK 17 5UK H4 H4 H 0 1 N N N 8.548 3.082 10.720 0.862 2.837 0.766 H4 5UK 18 5UK H5 H5 H 0 1 N N N 13.068 2.156 11.022 0.842 -1.077 1.341 H5 5UK 19 5UK H6 H6 H 0 1 N N N 12.134 1.035 9.973 0.791 -2.008 -0.176 H6 5UK 20 5UK H7 H7 H 0 1 N N N 13.819 -0.446 13.585 3.566 -1.148 1.293 H7 5UK 21 5UK H8 H8 H 0 1 N N N 12.110 0.096 13.495 3.516 -2.078 -0.223 H8 5UK 22 5UK H9 H9 H 0 1 N N N 12.788 -2.222 12.077 5.456 -0.692 -0.094 H9 5UK 23 # 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 5UK OAF CAK DOUB N N 1 5UK CAK OAD SING N N 2 5UK CAK CAN SING N N 3 5UK OAG CAM DOUB N N 4 5UK CAI CAM SING N N 5 5UK CAI CAN SING N N 6 5UK CAM CAH SING N N 7 5UK CAN CAL SING N N 8 5UK OAE CAJ DOUB N N 9 5UK CAJ CAL SING N N 10 5UK CAJ OAC SING N N 11 5UK OAB CAH SING N N 12 5UK CAL NAA DOUB N N 13 5UK OAC H1 SING N N 14 5UK NAA H2 SING N N 15 5UK CAN H3 SING N N 16 5UK OAD H4 SING N N 17 5UK CAI H5 SING N N 18 5UK CAI H6 SING N N 19 5UK CAH H7 SING N N 20 5UK CAH H8 SING N N 21 5UK OAB H9 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 5UK SMILES ACDLabs 12.01 "OC(\C(=N)C(C(O)=O)CC(CO)=O)=O" 5UK InChI InChI 1.03 "InChI=1S/C7H9NO6/c8-5(7(13)14)4(6(11)12)1-3(10)2-9/h4,8-9H,1-2H2,(H,11,12)(H,13,14)/b8-5+/t4-/m0/s1" 5UK InChIKey InChI 1.03 RVRAXUFLRLVVQJ-FMAAMLBYSA-N 5UK SMILES_CANONICAL CACTVS 3.385 "OCC(=O)C[C@H](C(O)=O)C(=N)C(O)=O" 5UK SMILES CACTVS 3.385 "OCC(=O)C[CH](C(O)=O)C(=N)C(O)=O" 5UK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "[H]/N=C(\[C@H](CC(=O)CO)C(=O)O)/C(=O)O" 5UK SMILES "OpenEye OEToolkits" 2.0.4 "C(C(C(=N)C(=O)O)C(=O)O)C(=O)CO" # 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 5UK "SYSTEMATIC NAME" ACDLabs 12.01 "(2S,3E)-2-(3-hydroxy-2-oxopropyl)-3-iminobutanedioic acid" 5UK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(3~{S})-2-azanylidene-3-(3-oxidanyl-2-oxidanylidene-propyl)butanedioic 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 5UK "Create component" 2015-12-03 EBI 5UK "Modify name" 2016-02-02 EBI 5UK "Initial release" 2016-08-31 RCSB #