data_MPT
# 
_chem_comp.id                                    MPT 
_chem_comp.name                                  "BETA-MERCAPTOPROPIONIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H6 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-01-26 
_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                        106.144 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MPT 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1XY1 
_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 
MPT CA  CA  C 0 1 N N N 19.392 5.714 9.147  -0.594 0.000  0.196  CA  MPT 1  
MPT C   C   C 0 1 N N N 18.131 5.091 8.587  -0.003 0.000  1.582  C   MPT 2  
MPT O   O   O 0 1 N N N 17.488 4.191 9.060  1.196  0.000  1.726  O   MPT 3  
MPT CB  CB  C 0 1 N N N 20.530 4.821 9.169  0.531  0.000  -0.839 CB  MPT 4  
MPT SG  SG  S 0 1 N N N 22.103 5.593 8.460  -0.180 0.000  -2.507 SG  MPT 5  
MPT OXT OXT O 0 1 N N N ?      ?     ?      -0.808 0.000  2.655  OXT MPT 6  
MPT HA1 1HA H 0 1 N N N 19.191 6.034 10.159 -1.210 -0.890 0.063  HA1 MPT 7  
MPT HA2 2HA H 0 1 N N N 19.644 6.572 8.541  -1.210 0.890  0.063  HA2 MPT 8  
MPT HB1 1HB H 0 1 N N N 21.313 5.364 9.677  1.146  0.890  -0.707 HB1 MPT 9  
MPT HB2 2HB H 0 1 N N N 20.225 3.980 9.775  1.146  -0.890 -0.707 HB2 MPT 10 
MPT HG  HG  H 0 1 N N N 21.961 5.770 7.180  0.945  0.000  -3.242 HG  MPT 11 
MPT HXT HXT H 0 1 N N N ?      ?     ?      -0.429 0.000  3.545  HXT MPT 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 
MPT CA  C   SING N N 1  
MPT CA  CB  SING N N 2  
MPT CA  HA1 SING N N 3  
MPT CA  HA2 SING N N 4  
MPT C   O   DOUB N N 5  
MPT C   OXT SING N N 6  
MPT CB  SG  SING N N 7  
MPT CB  HB1 SING N N 8  
MPT CB  HB2 SING N N 9  
MPT SG  HG  SING N N 10 
MPT 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 
MPT SMILES           ACDLabs              10.04 O=C(O)CCS                                            
MPT InChI            InChI                1.02b InChI=1/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)/f/h4H 
MPT InChIKey         InChI                1.02b DKIDEFUBRARXTE-JLSKMEETCI                            
MPT SMILES_CANONICAL CACTVS               3.341 OC(=O)CCS                                            
MPT SMILES           CACTVS               3.341 OC(=O)CCS                                            
MPT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CS)C(=O)O                                          
MPT SMILES           "OpenEye OEToolkits" 1.5.0 C(CS)C(=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 
MPT "SYSTEMATIC NAME" ACDLabs              10.04 "3-sulfanylpropanoic acid" 
MPT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-sulfanylpropanoic acid" 
# 
