data_FK2
# 
_chem_comp.id                                    FK2 
_chem_comp.name                                  "3-oxidanylidenepropanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-07-14 
_chem_comp.pdbx_modified_date                    2019-01-18 
_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                        88.062 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FK2 
_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        6H2G 
_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 
FK2 C1 C1 C 0 1 N N N 4.575 -18.818 -23.015 0.291  0.803  0.214  C1 FK2 1  
FK2 C2 C2 C 0 1 N N N 5.367 -18.967 -24.314 1.486  -0.104 0.358  C2 FK2 2  
FK2 O1 O1 O 0 1 N N N 6.210 -19.855 -24.443 2.441  0.037  -0.368 O1 FK2 3  
FK2 C  C3 C 0 1 N N N 4.733 -17.482 -22.307 -0.949 -0.029 0.012  C  FK2 4  
FK2 O  O2 O 0 1 N N N 4.806 -16.480 -23.004 -0.871 -1.234 -0.013 O  FK2 5  
FK2 O2 O3 O 0 1 N Y N 3.720 -16.945 -21.520 -2.141 0.570  -0.140 O2 FK2 6  
FK2 H1 H1 H 0 1 N N N 3.509 -18.954 -23.249 0.182  1.406  1.116  H1 FK2 7  
FK2 H2 H2 H 0 1 N N N 4.903 -19.609 -22.325 0.433  1.458  -0.646 H2 FK2 8  
FK2 H3 H3 H 0 1 N N N 5.184 -18.284 -25.130 1.488  -0.879 1.109  H3 FK2 9  
FK2 H5 H5 H 0 1 N N N 3.510 -16.071 -21.826 -2.908 -0.006 -0.267 H5 FK2 10 
# 
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 
FK2 O1 C2 DOUB N N 1 
FK2 C2 C1 SING N N 2 
FK2 C1 C  SING N N 3 
FK2 O  C  DOUB N N 4 
FK2 C  O2 SING N N 5 
FK2 C1 H1 SING N N 6 
FK2 C1 H2 SING N N 7 
FK2 C2 H3 SING N N 8 
FK2 O2 H5 SING N N 9 
# 
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 
FK2 InChI            InChI                1.03  "InChI=1S/C3H4O3/c4-2-1-3(5)6/h2H,1H2,(H,5,6)" 
FK2 InChIKey         InChI                1.03  OAKURXIZZOAYBC-UHFFFAOYSA-N                    
FK2 SMILES_CANONICAL CACTVS               3.385 "OC(=O)CC=O"                                   
FK2 SMILES           CACTVS               3.385 "OC(=O)CC=O"                                   
FK2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C(C=O)C(=O)O"                                 
FK2 SMILES           "OpenEye OEToolkits" 2.0.6 "C(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 
FK2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-oxidanylidenepropanoic 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 
FK2 "Create component" 2018-07-14 EBI  
FK2 "Initial release"  2019-01-23 RCSB 
# 
