data_6Y5
# 
_chem_comp.id                                    6Y5 
_chem_comp.name                                  "5-fluoranyl-2-oxidanylidene-pentanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H7 F O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-07-21 
_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                        134.106 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6Y5 
_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        5KX3 
_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 
6Y5 O10 O1 O 0 1 N N N 22.688 9.072  124.891 -0.720 -1.535 -0.003 O10 6Y5 1  
6Y5 C5  C1 C 0 1 N N N 22.764 8.882  126.105 -0.860 -0.335 -0.004 C5  6Y5 2  
6Y5 C6  C2 C 0 1 N N N 22.186 9.853  127.022 -2.229 0.255  0.000  C6  6Y5 3  
6Y5 O8  O2 O 0 1 N N N 21.198 10.526 126.660 -2.370 1.460  -0.001 O8  6Y5 4  
6Y5 O7  O3 O 0 1 N N N 22.671 9.945  128.172 -3.308 -0.549 0.005  O7  6Y5 5  
6Y5 C4  C3 C 0 1 N N N 23.437 7.659  126.718 0.349  0.565  -0.003 C4  6Y5 6  
6Y5 C3  C4 C 0 1 N N N 23.585 6.440  125.796 1.619  -0.287 -0.000 C3  6Y5 7  
6Y5 C2  C5 C 0 1 N N N 24.787 6.681  124.874 2.846  0.627  0.001  C2  6Y5 8  
6Y5 F1  F1 F 0 1 N N N 25.963 6.695  125.605 4.008  -0.153 0.003  F1  6Y5 9  
6Y5 H1  H1 H 0 1 N N N 22.175 10.580 128.675 -4.175 -0.120 0.007  H1  6Y5 10 
6Y5 H2  H2 H 0 1 N N N 22.844 7.351  127.591 0.335  1.194  -0.893 H2  6Y5 11 
6Y5 H3  H3 H 0 1 N N N 24.444 7.958  127.046 0.332  1.195  0.887  H3  6Y5 12 
6Y5 H4  H4 H 0 1 N N N 22.673 6.315  125.194 1.634  -0.916 0.890  H4  6Y5 13 
6Y5 H5  H5 H 0 1 N N N 23.753 5.535  126.399 1.636  -0.917 -0.890 H5  6Y5 14 
6Y5 H6  H6 H 0 1 N N N 24.665 7.649  124.366 2.832  1.255  -0.890 H6  6Y5 15 
6Y5 H7  H7 H 0 1 N N N 24.836 5.877  124.125 2.830  1.256  0.890  H7  6Y5 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 
6Y5 C2  F1 SING N N 1  
6Y5 C2  C3 SING N N 2  
6Y5 O10 C5 DOUB N N 3  
6Y5 C3  C4 SING N N 4  
6Y5 C5  C4 SING N N 5  
6Y5 C5  C6 SING N N 6  
6Y5 O8  C6 DOUB N N 7  
6Y5 C6  O7 SING N N 8  
6Y5 O7  H1 SING N N 9  
6Y5 C4  H2 SING N N 10 
6Y5 C4  H3 SING N N 11 
6Y5 C3  H4 SING N N 12 
6Y5 C3  H5 SING N N 13 
6Y5 C2  H6 SING N N 14 
6Y5 C2  H7 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 
6Y5 InChI            InChI                1.03  "InChI=1S/C5H7FO3/c6-3-1-2-4(7)5(8)9/h1-3H2,(H,8,9)" 
6Y5 InChIKey         InChI                1.03  PKJPKDDIJZVSME-UHFFFAOYSA-N                          
6Y5 SMILES_CANONICAL CACTVS               3.385 "OC(=O)C(=O)CCCF"                                    
6Y5 SMILES           CACTVS               3.385 "OC(=O)C(=O)CCCF"                                    
6Y5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "C(CC(=O)C(=O)O)CF"                                  
6Y5 SMILES           "OpenEye OEToolkits" 2.0.5 "C(CC(=O)C(=O)O)CF"                                  
# 
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 
6Y5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "5-fluoranyl-2-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 
6Y5 "Create component" 2016-07-21 RCSB 
6Y5 "Initial release"  2018-02-21 RCSB 
#