data_LAF
# 
_chem_comp.id                                    LAF 
_chem_comp.name                                  "5-FLUOROLEVULINIC 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                     2002-05-21 
_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                        134.106 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LAF 
_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        1GZG 
_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 
LAF C4   C4   C 0 1 N N N 118.969 33.612 -28.397 -0.074 0.000  -1.356 C4   LAF 1  
LAF C5   C5   C 0 1 N N N 117.951 34.023 -29.477 0.806  0.000  -2.579 C5   LAF 2  
LAF C3   C3   C 0 1 N N N 118.523 32.671 -27.266 0.543  0.000  0.017  C3   LAF 3  
LAF C2   C2   C 0 1 N N N 119.658 32.377 -26.284 -0.562 0.000  1.075  C2   LAF 4  
LAF C1   C1   C 0 1 N N N 120.226 30.965 -26.444 0.056  0.000  2.449  C1   LAF 5  
LAF O4   O4   O 0 1 N N N 120.049 33.891 -28.269 -1.276 0.000  -1.477 O4   LAF 6  
LAF O1   O1   O 0 1 N N N 119.385 30.036 -26.504 1.258  0.000  2.570  O1   LAF 7  
LAF OH1  OH1  O 0 1 N N N 121.466 30.821 -26.505 -0.728 0.000  3.538  OH1  LAF 8  
LAF F    F    F 0 1 N N N 118.336 34.517 -30.694 0.008  0.000  -3.728 F    LAF 9  
LAF H5C1 1H5C H 0 0 N N N 117.251 34.760 -29.019 1.435  0.890  -2.573 H5C1 LAF 10 
LAF H5C2 2H5C H 0 0 N N N 117.284 33.149 -29.663 1.435  -0.890 -2.573 H5C2 LAF 11 
LAF H3C1 1H3C H 0 0 N N N 118.085 31.729 -27.672 1.161  0.890  0.138  H3C1 LAF 12 
LAF H3C2 2H3C H 0 0 N N N 117.625 33.069 -26.739 1.161  -0.890 0.138  H3C2 LAF 13 
LAF H2C1 1H2C H 0 0 N N N 119.335 32.562 -25.233 -1.179 -0.890 0.954  H2C1 LAF 14 
LAF H2C2 2H2C H 0 0 N N N 120.464 33.144 -26.363 -1.179 0.890  0.954  H2C2 LAF 15 
LAF H1   H1   H 0 1 N N N 121.819 29.945 -26.604 -0.331 0.000  4.420  H1   LAF 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 
LAF C4  C5   SING N N 1  
LAF C4  C3   SING N N 2  
LAF C4  O4   DOUB N N 3  
LAF C5  F    SING N N 4  
LAF C5  H5C1 SING N N 5  
LAF C5  H5C2 SING N N 6  
LAF C3  C2   SING N N 7  
LAF C3  H3C1 SING N N 8  
LAF C3  H3C2 SING N N 9  
LAF C2  C1   SING N N 10 
LAF C2  H2C1 SING N N 11 
LAF C2  H2C2 SING N N 12 
LAF C1  O1   DOUB N N 13 
LAF C1  OH1  SING N N 14 
LAF OH1 H1   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 
LAF SMILES           ACDLabs              10.04 "FCC(=O)CCC(=O)O"                                    
LAF SMILES_CANONICAL CACTVS               3.341 "OC(=O)CCC(=O)CF"                                    
LAF SMILES           CACTVS               3.341 "OC(=O)CCC(=O)CF"                                    
LAF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CC(=O)O)C(=O)CF"                                  
LAF SMILES           "OpenEye OEToolkits" 1.5.0 "C(CC(=O)O)C(=O)CF"                                  
LAF InChI            InChI                1.03  "InChI=1S/C5H7FO3/c6-3-4(7)1-2-5(8)9/h1-3H2,(H,8,9)" 
LAF InChIKey         InChI                1.03  MBVLGMJBSFUHKW-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 
LAF "SYSTEMATIC NAME" ACDLabs              10.04 "5-fluoro-4-oxopentanoic acid"  
LAF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-fluoro-4-oxo-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 
LAF "Create component"  2002-05-21 EBI  
LAF "Modify descriptor" 2011-06-04 RCSB 
#