data_SHF
# 
_chem_comp.id                                    SHF 
_chem_comp.name                                  "LAEVULINIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H8 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        116.115 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SHF 
_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        1H7N 
_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 
SHF C4  C4  C 0 1 N N N 19.412 24.768 16.284 0.075  0.000  1.936  C4  SHF 1  
SHF C5  C5  C 0 1 N N N 19.191 25.162 17.732 -0.805 0.000  3.159  C5  SHF 2  
SHF C3  C3  C 0 1 N N N 19.771 25.848 15.276 -0.543 0.000  0.562  C3  SHF 3  
SHF C2  C2  C 0 1 N N N 21.270 25.920 15.035 0.562  0.000  -0.495 C2  SHF 4  
SHF C1  C1  C 0 1 N N N 21.644 26.849 13.884 -0.056 0.000  -1.869 C1  SHF 5  
SHF O4  O4  O 0 1 N Y N 19.286 23.530 15.910 1.276  0.000  2.057  O4  SHF 6  
SHF O1  O1  O 0 1 N N N 20.818 27.696 13.474 -1.258 0.000  -1.990 O1  SHF 7  
SHF OH1 OH1 O 0 1 N N N 22.786 26.714 13.396 0.728  0.000  -2.958 OH1 SHF 8  
SHF H51 1H5 H 0 1 N N N 18.927 24.369 18.471 -0.184 0.000  4.054  H51 SHF 9  
SHF H52 2H5 H 0 1 N N N 20.090 25.710 18.097 -1.434 0.890  3.153  H52 SHF 10 
SHF H53 3H5 H 0 1 N N N 18.417 25.963 17.772 -1.434 -0.890 3.153  H53 SHF 11 
SHF H31 1H3 H 0 1 N N N 19.212 25.713 14.320 -1.161 -0.890 0.441  H31 SHF 12 
SHF H32 2H3 H 0 1 N N N 19.360 26.839 15.579 -1.161 0.890  0.441  H32 SHF 13 
SHF H21 1H2 H 0 1 N N N 21.810 26.204 15.968 1.180  0.890  -0.374 H21 SHF 14 
SHF H22 2H2 H 0 1 N N N 21.697 24.902 14.880 1.180  -0.890 -0.374 H22 SHF 15 
SHF HO1 HO1 H 0 1 N N N 23.018 27.292 12.679 0.331  0.000  -3.840 HO1 SHF 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 
SHF C4  C5  SING N N 1  
SHF C4  C3  SING N N 2  
SHF C4  O4  DOUB N N 3  
SHF C5  H51 SING N N 4  
SHF C5  H52 SING N N 5  
SHF C5  H53 SING N N 6  
SHF C3  C2  SING N N 7  
SHF C3  H31 SING N N 8  
SHF C3  H32 SING N N 9  
SHF C2  C1  SING N N 10 
SHF C2  H21 SING N N 11 
SHF C2  H22 SING N N 12 
SHF C1  O1  DOUB N N 13 
SHF C1  OH1 SING N N 14 
SHF OH1 HO1 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 
SHF SMILES           ACDLabs              10.04 O=C(C)CCC(=O)O                                           
SHF InChI            InChI                1.02b InChI=1/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)/f/h7H 
SHF InChIKey         InChI                1.02b JOOXCMJARBKPKM-QDQILVOLCJ                                
SHF SMILES_CANONICAL CACTVS               3.341 CC(=O)CCC(O)=O                                           
SHF SMILES           CACTVS               3.341 CC(=O)CCC(O)=O                                           
SHF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)CCC(=O)O                                           
SHF SMILES           "OpenEye OEToolkits" 1.5.0 CC(=O)CCC(=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 
SHF "SYSTEMATIC NAME" ACDLabs              10.04 "4-oxopentanoic acid" 
SHF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-oxopentanoic acid" 
# 
