data_7DH
# 
_chem_comp.id                                    7DH 
_chem_comp.name                                  "(3E)-5-hydroxy-2-oxopent-3-enoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H6 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-10-10 
_chem_comp.pdbx_modified_date                    2018-02-16 
_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                        130.099 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7DH 
_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        5TIG 
_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 
7DH C01 C1 C 0 1 N N N 56.321 -7.918  38.865 -2.921 0.508  0.359  C01 7DH 1  
7DH C02 C2 C 0 1 N N N 56.180 -9.365  38.508 -1.639 -0.277 0.257  C02 7DH 2  
7DH C03 C3 C 0 1 N N N 56.373 -10.268 39.475 -0.470 0.362  0.156  C03 7DH 3  
7DH C04 C4 C 0 1 N N N 55.369 -11.385 39.682 0.777  -0.402 0.058  C04 7DH 4  
7DH C05 C5 C 0 1 N N N 55.435 -12.111 40.994 2.082  0.312  -0.055 C05 7DH 5  
7DH O06 O1 O 0 1 N Y N 54.529 -12.922 41.305 2.112  1.525  -0.065 O06 7DH 6  
7DH O07 O2 O 0 1 N N N 56.401 -11.887 41.765 3.227  -0.389 -0.145 O07 7DH 7  
7DH O08 O3 O 0 1 N N N 54.540 -11.707 38.840 0.747  -1.616 0.068  O08 7DH 8  
7DH O1  O4 O 0 1 N Y N 55.727 -7.035  39.591 -3.900 -0.062 -0.512 O1  7DH 9  
7DH H1  H1 H 0 1 N N N 57.344 -7.886  39.268 -3.286 0.477  1.385  H1  7DH 10 
7DH H2  H2 H 0 1 N N N 56.302 -7.441  37.874 -2.737 1.543  0.070  H2  7DH 11 
7DH H3  H3 H 0 1 N N N 55.931 -9.670  37.502 -1.665 -1.357 0.267  H3  7DH 12 
7DH H5  H5 H 0 1 N N N 57.245 -10.202 40.109 -0.444 1.442  0.147  H5  7DH 13 
7DH H7  H7 H 0 1 N N N 56.306 -12.410 42.552 4.048  0.117  -0.217 H7  7DH 14 
7DH H8  H8 H 0 1 N N N 56.182 -6.205  39.516 -4.752 0.394  -0.499 H8  7DH 15 
# 
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 
7DH C02 C01 SING N N 1  
7DH C02 C03 DOUB N E 2  
7DH O08 C04 DOUB N N 3  
7DH C03 C04 SING N N 4  
7DH C04 C05 SING N N 5  
7DH C05 O06 DOUB N N 6  
7DH C05 O07 SING N N 7  
7DH C01 O1  SING N N 8  
7DH C01 H1  SING N N 9  
7DH C01 H2  SING N N 10 
7DH C02 H3  SING N N 11 
7DH C03 H5  SING N N 12 
7DH O07 H7  SING N N 13 
7DH O1  H8  SING N N 14 
# 
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 
7DH SMILES           ACDLabs              12.01 "C(O)\C=C\C(C(=O)O)=O"                                         
7DH InChI            InChI                1.03  "InChI=1S/C5H6O4/c6-3-1-2-4(7)5(8)9/h1-2,6H,3H2,(H,8,9)/b2-1+" 
7DH InChIKey         InChI                1.03  NQCOHZOKLYGXBP-OWOJBTEDSA-N                                    
7DH SMILES_CANONICAL CACTVS               3.385 "OC\C=C\C(=O)C(O)=O"                                           
7DH SMILES           CACTVS               3.385 "OCC=CC(=O)C(O)=O"                                             
7DH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C(C=CC(=O)C(=O)O)O"                                           
7DH SMILES           "OpenEye OEToolkits" 2.0.6 "C(C=CC(=O)C(=O)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 
7DH "SYSTEMATIC NAME" ACDLabs              12.01 "(3E)-5-hydroxy-2-oxopent-3-enoic acid"        
7DH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-oxidanyl-2-oxidanylidene-pent-3-enoic 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 
7DH "Create component" 2016-10-10 RCSB 
7DH "Initial release"  2018-02-21 RCSB 
#