data_6JN
# 
_chem_comp.id                                    6JN 
_chem_comp.name                                  "3-oxopentanedioic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H6 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-04-15 
_chem_comp.pdbx_modified_date                    2018-11-09 
_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                        146.098 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6JN 
_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        5JC5 
_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 
6JN CAA C1 C 0 1 N N N -3.444 37.809 31.869 -1.305 -1.028 0.001  CAA 6JN 1  
6JN CAB C2 C 0 1 N N N -3.650 38.968 32.838 -2.451 -0.049 0.000  CAB 6JN 2  
6JN CAC C3 C 0 1 N N N -4.446 37.809 30.712 0.000  -0.275 0.000  CAC 6JN 3  
6JN CAD C4 C 0 1 N N N -4.317 38.827 29.578 1.305  -1.028 0.001  CAD 6JN 4  
6JN CAE C5 C 0 1 N N N -5.097 40.101 29.907 2.451  -0.049 0.000  CAE 6JN 5  
6JN OAF O1 O 0 1 N N N -6.175 40.031 30.549 3.716  -0.496 0.000  OAF 6JN 6  
6JN OAG O2 O 0 1 N N N -4.671 41.223 29.530 2.230  1.139  -0.001 OAG 6JN 7  
6JN OAH O3 O 0 1 N N N -5.316 37.003 30.682 -0.000 0.933  -0.001 OAH 6JN 8  
6JN OAI O4 O 0 1 N N N -2.731 39.299 33.631 -3.716 -0.496 0.000  OAI 6JN 9  
6JN OAJ O5 O 0 1 N N N -4.735 39.590 32.851 -2.230 1.139  -0.001 OAJ 6JN 10 
6JN H1  H1 H 0 1 N N N -3.550 36.865 32.424 -1.363 -1.654 0.891  H1  6JN 11 
6JN H2  H2 H 0 1 N N N -2.428 37.877 31.452 -1.363 -1.656 -0.889 H2  6JN 12 
6JN H3  H3 H 0 1 N N N -4.715 38.388 28.651 1.363  -1.654 0.891  H3  6JN 13 
6JN H4  H4 H 0 1 N N N -3.256 39.079 29.437 1.363  -1.656 -0.889 H4  6JN 14 
6JN H5  H5 H 0 1 N N N -6.534 40.903 30.662 4.417  0.170  -0.000 H5  6JN 15 
6JN H6  H6 H 0 1 N N N -3.020 40.030 34.164 -4.417 0.170  -0.000 H6  6JN 16 
# 
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 
6JN OAG CAE DOUB N N 1  
6JN CAD CAE SING N N 2  
6JN CAD CAC SING N N 3  
6JN CAE OAF SING N N 4  
6JN OAH CAC DOUB N N 5  
6JN CAC CAA SING N N 6  
6JN CAA CAB SING N N 7  
6JN CAB OAJ DOUB N N 8  
6JN CAB OAI SING N N 9  
6JN CAA H1  SING N N 10 
6JN CAA H2  SING N N 11 
6JN CAD H3  SING N N 12 
6JN CAD H4  SING N N 13 
6JN OAF H5  SING N N 14 
6JN OAI H6  SING N N 15 
# 
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 
6JN SMILES           ACDLabs              12.01 "C(C(=O)O)C(CC(O)=O)=O"                                        
6JN InChI            InChI                1.03  "InChI=1S/C5H6O5/c6-3(1-4(7)8)2-5(9)10/h1-2H2,(H,7,8)(H,9,10)" 
6JN InChIKey         InChI                1.03  OXTNCQMOKLOUAM-UHFFFAOYSA-N                                    
6JN SMILES_CANONICAL CACTVS               3.385 "OC(=O)CC(=O)CC(O)=O"                                          
6JN SMILES           CACTVS               3.385 "OC(=O)CC(=O)CC(O)=O"                                          
6JN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C(C(=O)CC(=O)O)C(=O)O"                                        
6JN SMILES           "OpenEye OEToolkits" 2.0.4 "C(C(=O)CC(=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 
6JN "SYSTEMATIC NAME" ACDLabs              12.01 "3-oxopentanedioic acid"           
6JN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "3-oxidanylidenepentanedioic 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 
6JN "Create component" 2016-04-15 RCSB 
6JN "Initial release"  2018-11-14 RCSB 
# 
