data_PVO
# 
_chem_comp.id                                    PVO 
_chem_comp.name                                  "2,2-bis(oxidanyl)propanoic acid" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C3 H6 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-08-23 
_chem_comp.pdbx_modified_date                    2023-11-03 
_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                        106.077 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PVO 
_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        5LS7 
_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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
PVO C   CAB C 0 1 N N N Y N Y -10.829 -12.282 6.617 0.886  -0.126 0.014  CAB PVO 1  
PVO O   OAD O 0 1 N N N Y N Y -11.077 -12.228 7.779 1.363  -1.234 0.068  OAD PVO 2  
PVO CA  CAC C 0 1 N N N Y N N -9.317  -12.807 6.283 -0.611 0.050  0.005  CAC PVO 3  
PVO CAE CAE C 0 1 N N N N N N -9.168  -13.049 4.884 -1.021 0.988  1.143  CAE PVO 4  
PVO OAG OAG O 0 1 N N N N N N -8.447  -11.758 6.898 -1.017 0.612  -1.245 OAG PVO 5  
PVO OAF OAF O 0 1 N N N N N N -9.081  -13.903 7.168 -1.241 -1.220 0.184  OAF PVO 6  
PVO H4  H4  H 0 1 N N N N N N -8.146  -13.401 4.679 -0.540 1.957  1.007  H4  PVO 7  
PVO H5  H5  H 0 1 N N N N N N -9.890  -13.815 4.566 -2.104 1.115  1.136  H5  PVO 8  
PVO H6  H6  H 0 1 N N N N N N -9.353  -12.117 4.329 -0.711 0.559  2.096  H6  PVO 9  
PVO H7  H7  H 0 1 N N N N N N -8.924  -11.317 7.591 -0.789 0.070  -2.012 H7  PVO 10 
PVO H8  H8  H 0 1 N N N N N N -9.705  -13.872 7.884 -2.207 -1.182 0.188  H8  PVO 11 
PVO OXT OXT O 0 1 N Y N Y N Y -11.580 -11.878 5.482 1.688  0.949  -0.032 O1  PVO 12 
PVO HXT HXT H 0 1 N Y N Y N Y -12.409 -11.511 5.765 2.641  0.786  -0.019 H2  PVO 13 
# 
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 
PVO CAE CA  SING N N 1  
PVO CA  C   SING N N 2  
PVO CA  OAG SING N N 3  
PVO CA  OAF SING N N 4  
PVO C   O   DOUB N N 5  
PVO CAE H4  SING N N 6  
PVO CAE H5  SING N N 7  
PVO CAE H6  SING N N 8  
PVO OAG H7  SING N N 9  
PVO OAF H8  SING N N 10 
PVO C   OXT SING N N 11 
PVO OXT HXT SING N N 12 
# 
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 
PVO InChI            InChI                1.03  "InChI=1S/C3H6O4/c1-3(6,7)2(4)5/h6-7H,1H3,(H,4,5)" 
PVO InChIKey         InChI                1.03  HPQUMJNDQVOTAZ-UHFFFAOYSA-N                        
PVO SMILES_CANONICAL CACTVS               3.385 "CC(O)(O)C(O)=O"                                   
PVO SMILES           CACTVS               3.385 "CC(O)(O)C(O)=O"                                   
PVO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CC(C(=O)O)(O)O"                                   
PVO SMILES           "OpenEye OEToolkits" 2.0.5 "CC(C(=O)O)(O)O"                                   
# 
_pdbx_chem_comp_identifier.comp_id           PVO 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.5 
_pdbx_chem_comp_identifier.identifier        "2,2-bis(oxidanyl)propanoic 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 
PVO "Create component" 2016-08-23 EBI  
PVO "Initial release"  2017-09-13 RCSB 
PVO "Modify backbone"  2023-11-03 PDBE 
#