data_PR6
# 
_chem_comp.id                                    PR6 
_chem_comp.name                                  "3-chloro-3-oxopropanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H3 Cl O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-05-13 
_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                        122.507 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PR6 
_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        3MLC 
_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 
PR6 CL   CL   CL 0 0 N Y N 94.383 57.223 49.862 -2.404 0.345  0.000  CL   PR6 1  
PR6 CAH  CAH  C  0 1 N N N 94.554 56.279 48.928 -0.748 -0.175 0.001  CAH  PR6 2  
PR6 OAI  OAI  O  0 1 N N N 94.349 56.538 47.742 -0.486 -1.354 -0.002 OAI  PR6 3  
PR6 CAJ  CAJ  C  0 1 N N N 95.061 54.887 49.302 0.362  0.844  -0.001 CAJ  PR6 4  
PR6 CAK  CAK  C  0 1 N N N 96.540 54.955 48.829 1.693  0.137  0.000  CAK  PR6 5  
PR6 OAL  OAL  O  0 1 N N N 96.805 54.436 47.722 1.735  -1.071 0.002  OAL  PR6 6  
PR6 OAM  OAM  O  0 1 N N N 97.357 55.579 49.550 2.831  0.849  -0.001 OAM  PR6 7  
PR6 HAJ  HAJ  H  0 1 N N N 94.979 54.691 50.381 0.282  1.467  -0.891 HAJ  PR6 8  
PR6 HAJA HAJA H  0 0 N N N 94.499 54.090 48.794 0.282  1.469  0.888  HAJA PR6 9  
PR6 HOAM HOAM H  0 0 N N N 98.207 55.596 49.125 3.660  0.351  -0.000 HOAM PR6 10 
# 
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 
PR6 CAH CL   SING N N 1 
PR6 OAI CAH  DOUB N N 2 
PR6 CAH CAJ  SING N N 3 
PR6 CAK CAJ  SING N N 4 
PR6 CAJ HAJ  SING N N 5 
PR6 CAJ HAJA SING N N 6 
PR6 OAL CAK  DOUB N N 7 
PR6 CAK OAM  SING N N 8 
PR6 OAM HOAM SING N N 9 
# 
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 
PR6 SMILES           ACDLabs              12.01 "ClC(=O)CC(=O)O"                                
PR6 SMILES_CANONICAL CACTVS               3.370 "OC(=O)CC(Cl)=O"                                
PR6 SMILES           CACTVS               3.370 "OC(=O)CC(Cl)=O"                                
PR6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C(C(=O)O)C(=O)Cl"                              
PR6 SMILES           "OpenEye OEToolkits" 1.7.0 "C(C(=O)O)C(=O)Cl"                              
PR6 InChI            InChI                1.03  "InChI=1S/C3H3ClO3/c4-2(5)1-3(6)7/h1H2,(H,6,7)" 
PR6 InChIKey         InChI                1.03  UUOFSRVHZJTWDE-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 
PR6 "SYSTEMATIC NAME" ACDLabs              12.01 "3-chloro-3-oxopropanoic acid"  
PR6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "3-chloro-3-oxo-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 
PR6 "Create component"  2010-05-13 RCSB 
PR6 "Modify descriptor" 2011-06-04 RCSB 
#