data_MPR
# 
_chem_comp.id                                    MPR 
_chem_comp.name                                  "2-MERCAPTO-PROPION ALDEHYDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H6 O S" 
_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                    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                        90.144 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MPR 
_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        1ETN 
_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 
MPR C1  C1  C 0 1 N N N 5.806 3.753 -0.877 0.256  0.318  -1.927 C1  MPR 1  
MPR O   O   O 0 1 N N N 6.480 3.537 0.121  -0.192 -0.391 -2.795 O   MPR 2  
MPR C2  C2  C 0 1 N N N 6.239 3.406 -2.252 -0.393 0.349  -0.568 C2  MPR 3  
MPR C3  C3  C 0 1 N N N 7.726 3.789 -2.579 0.619  -0.089 0.490  C3  MPR 4  
MPR S3  S3  S 0 1 N N N 7.926 5.570 -2.862 -0.162 -0.052 2.127  S3  MPR 5  
MPR H1  H1  H 0 1 N N N 4.865 4.231 -0.556 1.123  0.931  -2.126 H1  MPR 6  
MPR H21 1H2 H 0 1 N N N 5.596 3.896 -2.969 -1.246 -0.329 -0.558 H21 MPR 7  
MPR H22 2H2 H 0 1 N N N 6.127 2.324 -2.391 -0.731 1.361  -0.350 H22 MPR 8  
MPR H31 1H3 H 0 1 N N N 8.363 3.478 -1.751 1.472  0.589  0.480  H31 MPR 9  
MPR H32 2H3 H 0 1 N N N 8.060 3.249 -3.463 0.958  -1.102 0.272  H32 MPR 10 
MPR HS3 HS3 H 0 1 N N N 8.825 5.801 -3.059 0.869  -0.459 2.888  HS3 MPR 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 
MPR C1 O   DOUB N N 1  
MPR C1 C2  SING N N 2  
MPR C1 H1  SING N N 3  
MPR C2 C3  SING N N 4  
MPR C2 H21 SING N N 5  
MPR C2 H22 SING N N 6  
MPR C3 S3  SING N N 7  
MPR C3 H31 SING N N 8  
MPR C3 H32 SING N N 9  
MPR S3 HS3 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 
MPR SMILES           ACDLabs              10.04 O=CCCS                                
MPR InChI            InChI                1.02b InChI=1/C3H6OS/c4-2-1-3-5/h2,5H,1,3H2 
MPR InChIKey         InChI                1.02b BMYLOHDOJPEVOR-UHFFFAOYAF             
MPR SMILES_CANONICAL CACTVS               3.341 SCCC=O                                
MPR SMILES           CACTVS               3.341 SCCC=O                                
MPR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CS)C=O                              
MPR SMILES           "OpenEye OEToolkits" 1.5.0 C(CS)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 
MPR "SYSTEMATIC NAME" ACDLabs              10.04 3-sulfanylpropanal 
MPR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-sulfanylpropanal 
# 
