data_CNR
# 
_chem_comp.id                                    CNR 
_chem_comp.name                                  "(2S)-2-CHLOROPROPANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H5 Cl O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         2-MONOCHLOROPRAPANATE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-10-27 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        108.524 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CNR 
_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 
CNR C1   C1   C  0 1 N N N -17.499 54.230 21.931 0.157  1.953 -2.040 C1   CNR 1  
CNR C2   C2   C  0 1 N N S -18.007 55.345 22.817 -0.706 1.923 -0.799 C2   CNR 2  
CNR C3   C3   C  0 1 N N N -19.525 55.321 22.824 -0.141 1.045 0.308  C3   CNR 3  
CNR CL   CL   CL 0 0 N N N -17.439 56.980 22.291 -2.329 1.321 -1.245 CL   CNR 4  
CNR O1A  O1A  O  0 1 N N N -17.135 53.169 22.494 -0.161 1.540 -3.147 O1A  CNR 5  
CNR O1B  O1B  O  0 1 N N N -17.467 54.400 20.686 1.378  2.496 -1.786 O1B  CNR 6  
CNR H2   H2   H  0 1 N N N -17.603 55.171 23.825 -0.853 2.950 -0.449 H2   CNR 7  
CNR H31  1H3  H  0 1 N N N -19.887 55.315 23.863 0.839  1.399 0.657  H31  CNR 8  
CNR H32  2H3  H  0 1 N N N -19.908 56.213 22.307 0.000  0.000 -0.000 H32  CNR 9  
CNR H33  3H3  H  0 1 N N N -19.880 54.417 22.307 -0.785 1.029 1.199  H33  CNR 10 
CNR HO1B HO1B H  0 0 N N N -17.133 53.616 20.267 1.987  2.532 -2.555 HO1B CNR 11 
# 
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 
CNR C1  C2   SING N N 1  
CNR C1  O1A  DOUB N N 2  
CNR C1  O1B  SING N N 3  
CNR C2  C3   SING N N 4  
CNR C2  CL   SING N N 5  
CNR C2  H2   SING N N 6  
CNR C3  H31  SING N N 7  
CNR C3  H32  SING N N 8  
CNR C3  H33  SING N N 9  
CNR O1B HO1B SING N N 10 
# 
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 
CNR SMILES           ACDLabs              10.04 ClC(C(=O)O)C                                                  
CNR InChI            InChI                1.02b InChI=1/C3H5ClO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)/t2-/m0/s1/f/h5H 
CNR InChIKey         InChI                1.02b GAWAYYRQGQZKCR-SNQCPAJUDE                                     
CNR SMILES_CANONICAL CACTVS               3.341 C[C@H](Cl)C(O)=O                                              
CNR SMILES           CACTVS               3.341 C[CH](Cl)C(O)=O                                               
CNR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H](C(=O)O)Cl                                             
CNR SMILES           "OpenEye OEToolkits" 1.5.0 CC(C(=O)O)Cl                                                  
# 
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 
CNR "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-2-chloropropanoic acid" 
CNR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-chloropropanoic acid" 
# 
