data_9EX # _chem_comp.id 9EX _chem_comp.name "(2S)-2-methyl-3-sulfanyl-propan-1-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H10 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-30 _chem_comp.pdbx_modified_date 2019-03-15 _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 106.187 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9EX _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5ZJC _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 9EX C2 C1 C 0 1 N N S -3.859 -0.646 -15.710 -0.454 -0.022 -0.176 C2 9EX 1 9EX C4 C2 C 0 1 N N N -4.335 -0.713 -14.251 -0.450 -1.467 0.324 C4 9EX 2 9EX O1 O1 O 0 1 N N N -2.353 0.538 -17.131 -2.860 0.038 -0.389 O1 9EX 3 9EX C3 C3 C 0 1 N N N -2.596 0.235 -15.791 -1.750 0.665 0.257 C3 9EX 4 9EX C1 C4 C 0 1 N N N -3.571 -2.021 -16.282 0.742 0.726 0.417 C1 9EX 5 9EX S1 S1 S 0 1 N N N -5.106 -3.024 -16.366 2.281 0.003 -0.215 S1 9EX 6 9EX H1 H1 H 0 1 N N N -4.649 -0.173 -16.312 -0.384 -0.014 -1.264 H1 9EX 7 9EX H2 H2 H 0 1 N N N -4.530 0.304 -13.881 -0.519 -1.475 1.412 H2 9EX 8 9EX H3 H3 H 0 1 N N N -5.259 -1.307 -14.194 -1.302 -2.000 -0.098 H3 9EX 9 9EX H4 H4 H 0 1 N N N -3.557 -1.184 -13.633 0.474 -1.957 0.016 H4 9EX 10 9EX H5 H5 H 0 1 N N N -1.577 1.081 -17.198 -3.717 0.423 -0.160 H5 9EX 11 9EX H6 H6 H 0 1 N N N -1.737 -0.309 -15.372 -1.863 0.579 1.338 H6 9EX 12 9EX H7 H7 H 0 1 N N N -2.754 1.164 -15.223 -1.715 1.718 -0.022 H7 9EX 13 9EX H8 H8 H 0 1 N N N -2.840 -2.533 -15.640 0.691 1.777 0.132 H8 9EX 14 9EX H9 H9 H 0 1 N N N -3.156 -1.911 -17.295 0.721 0.643 1.503 H9 9EX 15 9EX H10 H10 H 0 1 N N N -4.672 -4.141 -16.869 3.231 0.747 0.379 H10 9EX 16 # # 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 9EX O1 C3 SING N N 1 9EX S1 C1 SING N N 2 9EX C1 C2 SING N N 3 9EX C3 C2 SING N N 4 9EX C2 C4 SING N N 5 9EX C2 H1 SING N N 6 9EX C4 H2 SING N N 7 9EX C4 H3 SING N N 8 9EX C4 H4 SING N N 9 9EX O1 H5 SING N N 10 9EX C3 H6 SING N N 11 9EX C3 H7 SING N N 12 9EX C1 H8 SING N N 13 9EX C1 H9 SING N N 14 9EX S1 H10 SING N N 15 # # 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 9EX InChI InChI 1.03 "InChI=1S/C4H10OS/c1-4(2-5)3-6/h4-6H,2-3H2,1H3/t4-/m0/s1" 9EX InChIKey InChI 1.03 FCIVYWQHILCTLI-BYPYZUCNSA-N 9EX SMILES_CANONICAL CACTVS 3.385 "C[C@@H](CO)CS" 9EX SMILES CACTVS 3.385 "C[CH](CO)CS" 9EX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H](CO)CS" 9EX SMILES "OpenEye OEToolkits" 2.0.6 "CC(CO)CS" # _pdbx_chem_comp_identifier.comp_id 9EX _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(2~{S})-2-methyl-3-sulfanyl-propan-1-ol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9EX "Create component" 2018-03-30 RCSB 9EX "Initial release" 2019-03-20 RCSB ##