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                    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                        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        ? 
_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 -0.187 -0.213 4.186  S5   AJ3 1  
AJ3 C6B  C6B  C 0 1 N N N 25.139 62.968 18.700 0.636  -0.029 2.639  C6B  AJ3 2  
AJ3 C7   C7   C 0 1 N N N 24.395 62.963 19.809 0.002  0.505  1.612  C7   AJ3 3  
AJ3 C8B  C8B  C 0 1 N N N 23.708 64.210 20.277 0.707  0.663  0.289  C8B  AJ3 4  
AJ3 S9   S9   S 0 1 N N R 22.199 63.804 21.270 -0.184 -0.268 -0.985 S9   AJ3 5  
AJ3 C10  C10  C 0 1 N N N 20.834 64.944 20.788 0.857  0.092  -2.425 C10  AJ3 6  
AJ3 C11  C11  C 0 1 N N N 20.224 65.560 21.993 0.293  -0.598 -3.640 C11  AJ3 7  
AJ3 C12  C12  C 0 1 N N N 20.985 66.130 22.901 -0.077 0.105  -4.681 C12  AJ3 8  
AJ3 O13  O13  O 0 1 N N N 21.764 62.373 20.988 -1.471 0.303  -1.177 O13  AJ3 9  
AJ3 HS5  HS5  H 0 1 N N N 26.746 61.604 17.594 0.795  -0.778 4.909  HS5  AJ3 10 
AJ3 H6B  H6B  H 0 1 N N N 24.911 63.902 18.160 1.661  -0.354 2.532  H6B  AJ3 11 
AJ3 H7   H7   H 0 1 N N N 24.350 61.982 20.311 -1.022 0.831  1.720  H7   AJ3 12 
AJ3 H8B1 1H8B H 0 0 N N N 24.403 64.876 20.839 0.735  1.718  0.016  H8B1 AJ3 13 
AJ3 H8B2 2H8B H 0 0 N N N 23.470 64.891 19.427 1.725  0.282  0.373  H8B2 AJ3 14 
AJ3 H101 1H10 H 0 0 N N N 21.174 65.712 20.055 0.880  1.168  -2.597 H101 AJ3 15 
AJ3 H102 2H10 H 0 0 N N N 20.073 64.434 20.151 1.869  -0.267 -2.241 H102 AJ3 16 
AJ3 H11  H11  H 0 1 N N N 19.146 65.596 22.226 0.193  -1.674 -3.652 H11  AJ3 17 
AJ3 H121 1H12 H 0 0 N N N 22.062 66.093 22.667 -0.482 -0.390 -5.551 H121 AJ3 18 
AJ3 H122 2H12 H 0 0 N N N 20.531 66.587 23.796 0.021  1.180  -4.668 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                1.02b InChI=1/C6H10OS2/c1-2-5-9(7)6-3-4-8/h2-4,8H,1,5-6H2/b4-3+/t9-/m1/s1 
AJ3 InChIKey         InChI                1.02b HSVQDVSVQIMRSS-CDAZIORVBY                                           
AJ3 SMILES_CANONICAL CACTVS               3.341 S\C=C\C[S@](=O)CC=C                                                 
AJ3 SMILES           CACTVS               3.341 SC=CC[S](=O)CC=C                                                    
AJ3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C=CC[S@@](=O)C\C=C\S                                                
AJ3 SMILES           "OpenEye OEToolkits" 1.5.0 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     
# 
