data_2OP
# 
_chem_comp.id                                    2OP 
_chem_comp.name                                  "(2S)-2-HYDROXYPROPANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H6 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-12-29 
_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                        90.078 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2OP 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye OEToolkits" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1VQ7 
_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 
2OP C   C   C 0 1 N N N 29.639 -9.816  -5.859 -0.112 -1.273 2.477 C   2OP 1  
2OP O   O   O 0 1 N N N 29.511 -8.819  -5.147 0.790  -1.689 1.805 O   2OP 2  
2OP CB  CB  C 0 1 N N N 31.642 -10.478 -7.196 -0.771 0.408  0.663 CB  2OP 3  
2OP OHN OHN O 0 1 N N N 30.564 -8.342  -7.518 0.730  0.978  2.461 OHN 2OP 4  
2OP CA  CA  C 0 1 N N S 30.327 -9.720  -7.212 -0.408 0.187  2.130 CA  2OP 5  
2OP OXT OXT O 0 1 N Y N 29.196 -11.011 -5.519 0.196  -1.379 3.860 OXT 2OP 6  
2OP HB1 1HB H 0 1 N N N 31.973 -10.661 -8.229 -0.906 1.470  0.438 HB1 2OP 7  
2OP HB2 2HB H 0 1 N N N 32.402 -9.883  -6.668 0.000  0.000  0.000 HB2 2OP 8  
2OP HB3 3HB H 0 1 N N N 31.505 -11.439 -6.679 -1.700 -0.119 0.419 HB3 2OP 9  
2OP HHN HHN H 0 1 N N N 30.617 -7.843  -6.712 1.366  0.864  1.738 HHN 2OP 10 
2OP HA  HA  H 0 1 N N N 29.679 -10.168 -7.980 -1.246 0.535  2.747 HA  2OP 11 
2OP HXT HXT H 0 1 N N N 28.780 -10.964 -4.666 1.091  -1.777 3.920 HXT 2OP 12 
# 
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 
2OP C   O   DOUB N N 1  
2OP C   CA  SING N N 2  
2OP CB  CA  SING N N 3  
2OP CB  HB1 SING N N 4  
2OP CB  HB2 SING N N 5  
2OP CB  HB3 SING N N 6  
2OP OHN CA  SING N N 7  
2OP C   OXT SING N N 8  
2OP OHN HHN SING N N 9  
2OP CA  HA  SING N N 10 
2OP OXT HXT SING N N 11 
# 
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 
2OP SMILES           ACDLabs              10.04 O=C(O)C(O)C                                                   
2OP InChI            InChI                1.02b InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1/f/h5H 
2OP InChIKey         InChI                1.02b JVTAAEKCZFNVCJ-SNQCPAJUDF                                     
2OP SMILES_CANONICAL CACTVS               3.341 C[C@H](O)C(O)=O                                               
2OP SMILES           CACTVS               3.341 C[CH](O)C(O)=O                                                
2OP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H](C(=O)O)O                                              
2OP SMILES           "OpenEye OEToolkits" 1.5.0 CC(C(=O)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 
2OP "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-2-hydroxypropanoic acid" 
2OP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-hydroxypropanoic acid" 
# 
