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 
# 
