data_440
# 
_chem_comp.id                                    440 
_chem_comp.name                                  3-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}propane-1-thiol 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H16 O3 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-11-05 
_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                        284.394 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     440 
_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        3B92 
_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 
440 C    C    C 0 1 Y N N -0.385 60.414 86.224 -1.978 -0.071 0.922  C    440 1  
440 C1   C1   C 0 1 Y N N -0.639 59.131 85.737 -0.634 -0.352 1.075  C1   440 2  
440 C2   C2   C 0 1 Y N N 1.206  59.362 84.146 -0.478 -0.896 -1.253 C2   440 3  
440 C3   C3   C 0 1 Y N N 1.457  60.649 84.643 -1.822 -0.622 -1.410 C3   440 4  
440 C4   C4   C 0 1 Y N N 0.660  61.178 85.678 -2.577 -0.208 -0.322 C4   440 5  
440 O    O    O 0 1 N N N 0.875  62.503 86.071 -3.900 0.062  -0.474 O    440 6  
440 C5   C5   C 0 1 N N N -0.258 63.220 86.563 -4.614 0.484  0.690  C5   440 7  
440 C6   C6   C 0 1 N N N -3.041 64.888 83.750 -8.554 1.171  -0.291 C6   440 8  
440 C7   C7   C 0 1 N N N -2.016 64.296 84.723 -7.146 0.925  0.059  C7   440 9  
440 C8   C8   C 0 1 N N N -1.230 63.833 85.491 -6.023 0.729  0.339  C8   440 10 
440 C9   C9   C 0 1 Y N N 0.154  58.616 84.700 0.115  -0.763 -0.011 C9   440 11 
440 O1   O1   O 0 1 N N N -1.642 56.891 83.996 1.959  -1.482 1.553  O1   440 12 
440 O2   O2   O 0 1 N N N 0.582  56.830 82.878 2.122  -2.038 -0.853 O2   440 13 
440 S    S    S 0 1 N N N -0.218 57.023 84.070 1.831  -1.113 0.186  S    440 14 
440 C10  C10  C 0 1 N N N 0.305  55.979 85.424 2.655  0.473  -0.124 C10  440 15 
440 C11  C11  C 0 1 N N N 1.692  56.358 85.906 4.168  0.298  0.019  C11  440 16 
440 C12  C12  C 0 1 N N N 2.766  55.716 85.047 4.863  1.636  -0.244 C12  440 17 
440 S1   S1   S 0 1 N N N 4.334  56.552 85.307 6.657  1.429  -0.074 S1   440 18 
440 "H'" "H'" H 0 1 N N N -0.992 60.819 87.020 -2.563 0.251  1.771  "H'" 440 19 
440 H1   H1   H 0 1 N N N -1.440 58.539 86.155 -0.169 -0.249 2.045  H1   440 20 
440 H2   H2   H 0 1 N N N 1.811  58.952 83.351 0.110  -1.218 -2.100 H2   440 21 
440 H3   H3   H 0 1 N N N 2.264  61.237 84.231 -2.285 -0.725 -2.381 H3   440 22 
440 H51  H51  H 0 1 N N N 0.126  64.056 87.167 -4.560 -0.295 1.451  H51  440 23 
440 H52  H52  H 0 1 N N N -0.858 62.478 87.110 -4.170 1.401  1.076  H52  440 24 
440 H61  H61  H 0 1 N N N -4.001 65.030 84.269 -9.099 1.493  0.596  H61  440 25 
440 H62  H62  H 0 1 N N N -2.677 65.858 83.380 -8.608 1.950  -1.053 H62  440 26 
440 H63  H63  H 0 1 N N N -3.181 64.201 82.902 -8.998 0.254  -0.678 H63  440 27 
440 H101 H101 H 0 0 N N N -0.405 56.093 86.257 2.422  0.812  -1.134 H101 440 28 
440 H102 H102 H 0 0 N N N 0.331  54.937 85.071 2.305  1.212  0.596  H102 440 29 
440 H111 H111 H 0 0 N N N 1.814  56.016 86.944 4.401  -0.041 1.028  H111 440 30 
440 H112 H112 H 0 0 N N N 1.798  57.451 85.839 4.518  -0.441 -0.702 H112 440 31 
440 H121 H121 H 0 0 N N N 2.482  55.796 83.987 4.630  1.974  -1.253 H121 440 32 
440 H122 H122 H 0 0 N N N 2.869  54.657 85.325 4.513  2.375  0.477  H122 440 33 
440 H1A  H1A  H 0 1 N N N 4.913  56.754 84.161 7.129  2.662  -0.327 H1A  440 34 
# 
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 
440 O2  S    DOUB N N 1  
440 C6  C7   SING Y N 2  
440 O1  S    DOUB N N 3  
440 S   C9   SING Y N 4  
440 S   C10  SING Y N 5  
440 C2  C3   DOUB N N 6  
440 C2  C9   SING Y N 7  
440 C3  C4   SING N N 8  
440 C9  C1   DOUB N N 9  
440 C7  C8   TRIP Y N 10 
440 C12 S1   SING N N 11 
440 C12 C11  SING N N 12 
440 C10 C11  SING N N 13 
440 C8  C5   SING N N 14 
440 C4  O    SING N N 15 
440 C4  C    DOUB N N 16 
440 C1  C    SING N N 17 
440 O   C5   SING N N 18 
440 C   "H'" SING N N 19 
440 C1  H1   SING Y N 20 
440 C2  H2   SING N N 21 
440 C3  H3   SING N N 22 
440 C5  H51  SING N N 23 
440 C5  H52  SING N N 24 
440 C6  H61  SING N N 25 
440 C6  H62  SING N N 26 
440 C6  H63  SING N N 27 
440 C10 H101 SING N N 28 
440 C10 H102 SING N N 29 
440 C11 H111 SING N N 30 
440 C11 H112 SING N N 31 
440 C12 H121 SING N N 32 
440 C12 H122 SING N N 33 
440 S1  H1A  SING N N 34 
# 
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 
440 SMILES           ACDLabs              10.04 O=S(=O)(c1ccc(OCC#CC)cc1)CCCS                                                             
440 InChI            InChI                1.02b InChI=1/C13H16O3S2/c1-2-3-9-16-12-5-7-13(8-6-12)18(14,15)11-4-10-17/h5-8,17H,4,9-11H2,1H3 
440 InChIKey         InChI                1.02b CARKQNSZFCLNKM-UHFFFAOYAR                                                                 
440 SMILES_CANONICAL CACTVS               3.341 CC#CCOc1ccc(cc1)[S](=O)(=O)CCCS                                                           
440 SMILES           CACTVS               3.341 CC#CCOc1ccc(cc1)[S](=O)(=O)CCCS                                                           
440 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC#CCOc1ccc(cc1)S(=O)(=O)CCCS                                                             
440 SMILES           "OpenEye OEToolkits" 1.5.0 CC#CCOc1ccc(cc1)S(=O)(=O)CCCS                                                             
# 
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 
440 "SYSTEMATIC NAME" ACDLabs              10.04 3-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}propane-1-thiol 
440 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-(4-but-2-ynoxyphenyl)sulfonylpropane-1-thiol          
# 
