data_AJ3 # _chem_comp.id AJ3 _chem_comp.name "3-(PROP-2-ENE-1-SULFINYL)-PROPENE-1-THIOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H10 O S2" _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 2012-01-05 _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 162.273 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AJ3 _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 1BWC _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 AJ3 S5 S5 S 0 1 N N N 26.217 61.601 18.383 4.118 0.227 -0.206 S5 AJ3 1 AJ3 C6B C6B C 0 1 N N N 25.139 62.968 18.700 2.569 -0.268 0.472 C6B AJ3 2 AJ3 C7 C7 C 0 1 N N N 24.395 62.963 19.809 1.587 -0.641 -0.328 C7 AJ3 3 AJ3 C8B C8B C 0 1 N N N 23.708 64.210 20.277 0.262 -1.064 0.252 C8B AJ3 4 AJ3 S9 S9 S 0 1 N N R 22.199 63.804 21.270 -1.023 0.112 -0.254 S9 AJ3 5 AJ3 C10 C10 C 0 1 N N N 20.834 64.944 20.788 -2.518 -0.555 0.528 C10 AJ3 6 AJ3 C11 C11 C 0 1 N N N 20.224 65.560 21.993 -3.694 0.327 0.197 C11 AJ3 7 AJ3 C12 C12 C 0 1 N N N 20.985 66.130 22.901 -4.679 -0.140 -0.529 C12 AJ3 8 AJ3 O13 O13 O 0 1 N N N 21.764 62.373 20.988 -0.734 1.392 0.292 O13 AJ3 9 AJ3 HS5 HS5 H 0 1 N N N 26.746 61.604 17.594 4.844 0.528 0.886 HS5 AJ3 10 AJ3 H6B H6B H 0 1 N N N 24.911 63.902 18.160 2.422 -0.265 1.542 H6B AJ3 11 AJ3 H7 H7 H 0 1 N N N 24.350 61.982 20.311 1.733 -0.644 -1.398 H7 AJ3 12 AJ3 H8B1 1H8B H 0 0 N N N 24.403 64.876 20.839 0.007 -2.060 -0.113 H8B1 AJ3 13 AJ3 H8B2 2H8B H 0 0 N N N 23.470 64.891 19.427 0.330 -1.082 1.339 H8B2 AJ3 14 AJ3 H101 1H10 H 0 0 N N N 21.174 65.712 20.055 -2.703 -1.563 0.157 H101 AJ3 15 AJ3 H102 2H10 H 0 0 N N N 20.073 64.434 20.151 -2.380 -0.586 1.609 H102 AJ3 16 AJ3 H11 H11 H 0 1 N N N 19.146 65.596 22.226 -3.725 1.344 0.559 H11 AJ3 17 AJ3 H121 1H12 H 0 0 N N N 22.062 66.093 22.667 -4.648 -1.157 -0.891 H121 AJ3 18 AJ3 H122 2H12 H 0 0 N N N 20.531 66.587 23.796 -5.522 0.492 -0.766 H122 AJ3 19 # 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 AJ3 S5 C6B SING N N 1 AJ3 S5 HS5 SING N N 2 AJ3 C6B C7 DOUB N E 3 AJ3 C6B H6B SING N N 4 AJ3 C7 C8B SING N N 5 AJ3 C7 H7 SING N N 6 AJ3 C8B S9 SING N N 7 AJ3 C8B H8B1 SING N N 8 AJ3 C8B H8B2 SING N N 9 AJ3 S9 C10 SING N N 10 AJ3 S9 O13 DOUB N N 11 AJ3 C10 C11 SING N N 12 AJ3 C10 H101 SING N N 13 AJ3 C10 H102 SING N N 14 AJ3 C11 C12 DOUB N N 15 AJ3 C11 H11 SING N N 16 AJ3 C12 H121 SING N N 17 AJ3 C12 H122 SING N N 18 # 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 AJ3 SMILES ACDLabs 10.04 "O=S(C\C=C)C\C=C\S" AJ3 InChI InChI 1.03 "InChI=1S/C6H10OS2/c1-2-5-9(7)6-3-4-8/h2-4,8H,1,5-6H2/b4-3+/t9-/m1/s1" AJ3 InChIKey InChI 1.03 HSVQDVSVQIMRSS-CDAZIORVSA-N AJ3 SMILES_CANONICAL CACTVS 3.385 "S\C=C\C[S@](=O)CC=C" AJ3 SMILES CACTVS 3.385 "SC=CC[S](=O)CC=C" AJ3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 "C=CC[S@@](=O)C/C=C/S" AJ3 SMILES "OpenEye OEToolkits" 1.7.5 "C=CCS(=O)CC=CS" # 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 AJ3 "SYSTEMATIC NAME" ACDLabs 10.04 "(1E)-3-[(R)-prop-2-en-1-ylsulfinyl]prop-1-ene-1-thiol" AJ3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(E)-3-[(R)-prop-2-enylsulfinyl]prop-1-ene-1-thiol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AJ3 "Create component" 1999-07-08 RCSB AJ3 "Modify descriptor" 2011-06-04 RCSB AJ3 "Modify descriptor" 2012-01-05 RCSB AJ3 "Modify coordinates" 2012-01-05 RCSB #