data_PVL
# 
_chem_comp.id                                    PVL 
_chem_comp.name                                  "PYRUVOYL GROUP" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C3 H4 O2" 
_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                    2009-01-07 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      PYR 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        72.063 
_chem_comp.one_letter_code                       X 
_chem_comp.three_letter_code                     PVL 
_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        ? 
_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 
PVL O2  O2  O 0 1 N N N 57.208 52.126 18.191 0.478  1.280  0.000  O2  PVL 1 
PVL C2  C2  C 0 1 N N N 56.458 51.840 17.255 0.466  0.072  0.000  C2  PVL 2 
PVL C3  C3  C 0 1 N N N 56.878 52.169 15.954 -0.829 -0.658 0.000  C3  PVL 3 
PVL O3  O3  O 0 1 N N N 57.953 52.745 15.712 -1.869 -0.044 0.000  O3  PVL 4 
PVL C1  C1  C 0 1 N N N 55.171 51.196 17.657 1.763  -0.694 0.000  C1  PVL 5 
PVL H33 3H3 H 0 1 N N N 56.309 51.954 15.034 -0.840 -1.738 0.000  H33 PVL 6 
PVL H11 1H1 H 0 1 N N N 54.492 50.937 16.810 2.076  -0.879 1.028  H11 PVL 7 
PVL H12 2H1 H 0 1 N N N 55.369 50.294 18.282 1.624  -1.645 -0.514 H12 PVL 8 
PVL H13 3H1 H 0 1 N N N 54.636 51.832 18.399 2.529  -0.113 -0.514 H13 PVL 9 
# 
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 
PVL O2 C2  DOUB N N 1 
PVL C2 C3  SING N N 2 
PVL C2 C1  SING N N 3 
PVL C3 O3  DOUB N N 4 
PVL C3 H33 SING N N 5 
PVL C1 H11 SING N N 6 
PVL C1 H12 SING N N 7 
PVL C1 H13 SING N N 8 
# 
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 
PVL SMILES           ACDLabs              10.04 "O=CC(=O)C"                         
PVL InChI            InChI                1.02b "InChI=1/C3H4O2/c1-3(5)2-4/h2H,1H3" 
PVL InChIKey         InChI                1.02b AIJULSRZWUXGPQ-UHFFFAOYAZ           
PVL SMILES_CANONICAL CACTVS               3.341 "CC(=O)C=O"                         
PVL SMILES           CACTVS               3.341 "CC(=O)C=O"                         
PVL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)C=O"                         
PVL SMILES           "OpenEye OEToolkits" 1.5.0 "CC(=O)C=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 
PVL "SYSTEMATIC NAME" ACDLabs              10.04 2-oxopropanal 
PVL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-oxopropanal 
# 
