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 2023-11-03 _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 Y N Y 5.806 3.753 -0.877 0.256 0.318 -1.927 C1 MPR 1 MPR O O O 0 1 N N N Y N Y 6.480 3.537 0.121 -0.192 -0.391 -2.795 O MPR 2 MPR C2 C2 C 0 1 N N N 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 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 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 Y N Y N Y 4.865 4.231 -0.556 1.123 0.931 -2.126 H1 MPR 6 MPR H21 1H2 H 0 1 N N N 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 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 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 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 Y N 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 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" MPR InChI InChI 1.03 InChI=1S/C3H6OS/c4-2-1-3-5/h2,5H,1,3H2 MPR InChIKey InChI 1.03 BMYLOHDOJPEVOR-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 MPR "SYSTEMATIC NAME" ACDLabs 10.04 3-sulfanylpropanal MPR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-sulfanylpropanal # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MPR "Create component" 1999-07-08 RCSB MPR "Modify descriptor" 2011-06-04 RCSB MPR "Modify backbone" 2023-11-03 PDBE #