data_GXP
# 
_chem_comp.id                                    GXP 
_chem_comp.name                                  "(4S)-4-hydroxy-2,5-dioxopentanoic 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                     2014-01-16 
_chem_comp.pdbx_modified_date                    2014-12-19 
_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                     GXP 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        4OE7 
_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 
GXP O  O  O 0 1 N N N -28.624 23.258 -22.953 -3.668 -0.522 0.284  O  GXP 1  
GXP C  C  C 0 1 N N N -28.961 22.249 -22.330 -2.750 -0.669 -0.487 C  GXP 2  
GXP C1 C1 C 0 1 N N S -29.920 22.302 -21.134 -1.541 0.226  -0.398 C1 GXP 3  
GXP O1 O1 O 0 1 N N N -30.379 23.645 -20.849 -1.717 1.161  0.669  O1 GXP 4  
GXP C2 C2 C 0 1 N N N -31.129 21.389 -21.379 -0.296 -0.622 -0.132 C2 GXP 5  
GXP C3 C3 C 0 1 N N N -32.444 21.966 -20.842 0.928  0.257  -0.165 C3 GXP 6  
GXP C4 C4 C 0 1 N N N -33.249 22.775 -21.851 2.276  -0.334 0.067  C4 GXP 7  
GXP O3 O3 O 0 1 N N N -32.847 22.860 -23.039 2.389  -1.522 0.282  O3 GXP 8  
GXP O4 O4 O 0 1 N N N -34.276 23.342 -21.422 3.369  0.451  0.037  O4 GXP 9  
GXP H1 H1 H 0 1 N N N -28.566 21.292 -22.638 -2.793 -1.445 -1.237 H1 GXP 10 
GXP H2 H2 H 0 1 N N N -29.382 21.917 -20.255 -1.419 0.766  -1.337 H2 GXP 11 
GXP H3 H3 H 0 1 N N N -29.987 24.252 -21.466 -1.832 0.750  1.536  H3 GXP 12 
GXP H4 H4 H 0 1 N N N -31.234 21.232 -22.463 -0.379 -1.092 0.848  H4 GXP 13 
GXP H7 H7 H 0 1 N N N -34.686 23.831 -22.126 4.222  0.023  0.193  H7 GXP 14 
GXP O2 O2 O 0 1 N Y N ?       ?      ?       0.816  1.440  -0.379 O2 GXP 15 
GXP H8 H8 H 0 1 N N N -30.944 20.424 -20.885 -0.211 -1.393 -0.898 H8 GXP 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 
GXP O3 C4 DOUB N N 1  
GXP O  C  DOUB N N 2  
GXP C  C1 SING N N 3  
GXP C4 O4 SING N N 4  
GXP C4 C3 SING N N 5  
GXP C2 C1 SING N N 6  
GXP C2 C3 SING N N 7  
GXP C1 O1 SING N N 8  
GXP C  H1 SING N N 9  
GXP C1 H2 SING N N 10 
GXP O1 H3 SING N N 11 
GXP C2 H4 SING N N 12 
GXP O4 H7 SING N N 13 
GXP C3 O2 DOUB N N 14 
GXP C2 H8 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 
GXP SMILES           ACDLabs              12.01 "O=CC(O)CC(=O)C(=O)O"                                                  
GXP InChI            InChI                1.03  "InChI=1S/C5H6O5/c6-2-3(7)1-4(8)5(9)10/h2-3,7H,1H2,(H,9,10)/t3-/m0/s1" 
GXP InChIKey         InChI                1.03  QZKCWTOLHHFWCD-VKHMYHEASA-N                                            
GXP SMILES_CANONICAL CACTVS               3.385 "O[C@@H](CC(=O)C(O)=O)C=O"                                             
GXP SMILES           CACTVS               3.385 "O[CH](CC(=O)C(O)=O)C=O"                                               
GXP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C([C@@H](C=O)O)C(=O)C(=O)O"                                           
GXP SMILES           "OpenEye OEToolkits" 1.7.6 "C(C(C=O)O)C(=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 
GXP "SYSTEMATIC NAME" ACDLabs              12.01 "(4S)-4-hydroxy-2,5-dioxopentanoic acid"               
GXP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(4S)-4-oxidanyl-2,5-bis(oxidanylidene)pentanoic 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 
GXP "Create component" 2014-01-16 RCSB 
GXP "Initial release"  2014-12-24 RCSB 
#