data_GUA
# 
_chem_comp.id                                    GUA 
_chem_comp.name                                  "GLUTARIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H8 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        132.115 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GUA 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1CZC 
_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 
GUA C1  C1  C 0 1 N N N 24.703 10.153 -10.853 0.037  0.000  2.479  C1  GUA 1  
GUA C2  C2  C 0 1 N N N 23.297 9.996  -11.350 -0.832 0.000  1.249  C2  GUA 2  
GUA C3  C3  C 0 1 N N N 22.961 10.842 -12.517 0.050  0.000  0.000  C3  GUA 3  
GUA C4  C4  C 0 1 N N N 23.699 10.233 -13.705 -0.832 0.000  -1.249 C4  GUA 4  
GUA C5  C5  C 0 1 N N N 24.359 11.286 -14.533 0.037  0.000  -2.479 C5  GUA 5  
GUA O1  O1  O 0 1 N N N 25.506 10.949 -11.404 1.240  0.000  2.368  O1  GUA 6  
GUA O2  O2  O 0 1 N N N 25.004 9.450  -9.884  -0.524 0.000  3.698  O2  GUA 7  
GUA O3  O3  O 0 1 N N N 23.852 12.408 -14.519 1.240  0.000  -2.368 O3  GUA 8  
GUA O4  O4  O 0 1 N N N 25.379 11.016 -15.206 -0.523 0.000  -3.698 O4  GUA 9  
GUA H21 1H2 H 0 1 N N N 23.080 8.924  -11.571 -1.461 -0.890 1.249  H21 GUA 10 
GUA H22 2H2 H 0 1 N N N 22.570 10.170 -10.522 -1.461 0.890  1.249  H22 GUA 11 
GUA H31 1H3 H 0 1 N N N 21.864 10.953 -12.684 0.680  0.890  0.000  H31 GUA 12 
GUA H32 2H3 H 0 1 N N N 23.184 11.923 -12.361 0.680  -0.890 0.000  H32 GUA 13 
GUA H41 1H4 H 0 1 N N N 24.426 9.453  -13.378 -1.461 -0.890 -1.249 H41 GUA 14 
GUA H42 2H4 H 0 1 N N N 23.025 9.591  -14.320 -1.461 0.890  -1.249 H42 GUA 15 
GUA HO2 HO2 H 0 1 N N N 25.894 9.549  -9.569  0.034  0.000  4.488  HO2 GUA 16 
GUA HO4 HO4 H 0 1 N N N 25.798 11.685 -15.732 0.034  0.000  -4.488 HO4 GUA 17 
# 
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 
GUA C1 C2  SING N N 1  
GUA C1 O1  DOUB N N 2  
GUA C1 O2  SING N N 3  
GUA C2 C3  SING N N 4  
GUA C2 H21 SING N N 5  
GUA C2 H22 SING N N 6  
GUA C3 C4  SING N N 7  
GUA C3 H31 SING N N 8  
GUA C3 H32 SING N N 9  
GUA C4 C5  SING N N 10 
GUA C4 H41 SING N N 11 
GUA C4 H42 SING N N 12 
GUA C5 O3  DOUB N N 13 
GUA C5 O4  SING N N 14 
GUA O2 HO2 SING N N 15 
GUA O4 HO4 SING N N 16 
# 
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 
GUA SMILES           ACDLabs              10.04 "O=C(O)CCCC(=O)O"                                          
GUA SMILES_CANONICAL CACTVS               3.341 "OC(=O)CCCC(O)=O"                                          
GUA SMILES           CACTVS               3.341 "OC(=O)CCCC(O)=O"                                          
GUA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CC(=O)O)CC(=O)O"                                        
GUA SMILES           "OpenEye OEToolkits" 1.5.0 "C(CC(=O)O)CC(=O)O"                                        
GUA InChI            InChI                1.03  "InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)" 
GUA InChIKey         InChI                1.03  JFCQEDHGNNZCLN-UHFFFAOYSA-N                                
# 
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 
GUA "SYSTEMATIC NAME" ACDLabs              10.04 "pentanedioic acid" 
GUA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "pentanedioic 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 
GUA "Create component"  1999-07-08 RCSB 
GUA "Modify descriptor" 2011-06-04 RCSB 
#