data_D1T
# 
_chem_comp.id                                    D1T 
_chem_comp.name                                  DECANE-1-THIOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H22 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-07-26 
_chem_comp.pdbx_modified_date                    2011-06-04 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        174.347 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     D1T 
_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        ? 
_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 
D1T C10  C10  C 0 1 N N N 32.053 13.466 42.997 6.929  -0.475 0.000  C10  D1T 1  
D1T C9   C9   C 0 1 N N N 30.516 13.572 42.959 5.698  0.433  -0.000 C9   D1T 2  
D1T C8   C8   C 0 1 N N N 29.921 13.687 44.366 4.431  -0.424 0.000  C8   D1T 3  
D1T C7   C7   C 0 1 N N N 28.382 13.699 44.363 3.200  0.485  -0.000 C7   D1T 4  
D1T C6   C6   C 0 1 N N N 27.766 12.290 44.316 1.933  -0.373 0.000  C6   D1T 5  
D1T C5   C5   C 0 1 N N N 26.232 12.369 44.326 0.702  0.536  -0.000 C5   D1T 6  
D1T C4   C4   C 0 1 N N N 25.714 12.482 45.753 -0.565 -0.322 0.000  C4   D1T 7  
D1T C3   C3   C 0 1 N N N 24.250 12.012 45.872 -1.796 0.587  -0.000 C3   D1T 8  
D1T C2   C2   C 0 1 N N N 23.645 12.386 47.236 -3.063 -0.270 0.000  C2   D1T 9  
D1T C1   C1   C 0 1 N N N 22.124 12.527 47.064 -4.294 0.639  -0.000 C1   D1T 10 
D1T S1   S1   S 0 1 N N N 21.222 12.694 48.643 -5.796 -0.378 0.000  S1   D1T 11 
D1T H101 1H10 H 0 0 N N N 32.445 13.441 41.969 7.831  0.135  -0.000 H101 D1T 12 
D1T H102 2H10 H 0 0 N N N 32.467 14.337 43.526 6.916  -1.105 0.890  H102 D1T 13 
D1T H103 3H10 H 0 0 N N N 32.344 12.545 43.523 6.916  -1.105 -0.890 H103 D1T 14 
D1T H91  1H9  H 0 1 N N N 30.238 14.467 42.384 5.711  1.062  0.890  H91  D1T 15 
D1T H92  2H9  H 0 1 N N N 30.120 12.659 42.491 5.711  1.062  -0.890 H92  D1T 16 
D1T H81  1H8  H 0 1 N N N 30.260 12.824 44.958 4.418  -1.053 -0.890 H81  D1T 17 
D1T H82  2H8  H 0 1 N N N 30.261 14.641 44.795 4.418  -1.053 0.890  H82  D1T 18 
D1T H71  1H7  H 0 1 N N N 28.039 14.194 45.283 3.213  1.114  0.890  H71  D1T 19 
D1T H72  2H7  H 0 1 N N N 28.059 14.230 43.456 3.213  1.114  -0.890 H72  D1T 20 
D1T H61  1H6  H 0 1 N N N 28.094 11.785 43.396 1.920  -1.002 -0.890 H61  D1T 21 
D1T H62  2H6  H 0 1 N N N 28.098 11.728 45.201 1.920  -1.002 0.890  H62  D1T 22 
D1T H51  1H5  H 0 1 N N N 25.913 13.254 43.755 0.715  1.165  0.890  H51  D1T 23 
D1T H52  2H5  H 0 1 N N N 25.825 11.454 43.870 0.715  1.165  -0.890 H52  D1T 24 
D1T H41  1H4  H 0 1 N N N 26.339 11.855 46.405 -0.578 -0.951 -0.890 H41  D1T 25 
D1T H42  2H4  H 0 1 N N N 25.759 13.540 46.051 -0.578 -0.951 0.890  H42  D1T 26 
D1T H31  1H3  H 0 1 N N N 23.658 12.492 45.079 -1.783 1.217  0.890  H31  D1T 27 
D1T H32  2H3  H 0 1 N N N 24.230 10.917 45.774 -1.783 1.217  -0.890 H32  D1T 28 
D1T H21  1H2  H 0 1 N N N 23.867 11.600 47.972 -3.076 -0.899 -0.890 H21  D1T 29 
D1T H22  2H2  H 0 1 N N N 24.076 13.332 47.596 -3.076 -0.899 0.890  H22  D1T 30 
D1T H11  1H1  H 0 1 N N N 21.930 13.427 46.462 -4.281 1.268  0.890  H11  D1T 31 
D1T H12  2H1  H 0 1 N N N 21.765 11.606 46.581 -4.281 1.268  -0.890 H12  D1T 32 
D1T HS1  HS1  H 0 1 N N N 22.072 12.734 49.626 -6.781 0.538  -0.000 HS1  D1T 33 
# 
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 
D1T C10 C9   SING N N 1  
D1T C10 H101 SING N N 2  
D1T C10 H102 SING N N 3  
D1T C10 H103 SING N N 4  
D1T C9  C8   SING N N 5  
D1T C9  H91  SING N N 6  
D1T C9  H92  SING N N 7  
D1T C8  C7   SING N N 8  
D1T C8  H81  SING N N 9  
D1T C8  H82  SING N N 10 
D1T C7  C6   SING N N 11 
D1T C7  H71  SING N N 12 
D1T C7  H72  SING N N 13 
D1T C6  C5   SING N N 14 
D1T C6  H61  SING N N 15 
D1T C6  H62  SING N N 16 
D1T C5  C4   SING N N 17 
D1T C5  H51  SING N N 18 
D1T C5  H52  SING N N 19 
D1T C4  C3   SING N N 20 
D1T C4  H41  SING N N 21 
D1T C4  H42  SING N N 22 
D1T C3  C2   SING N N 23 
D1T C3  H31  SING N N 24 
D1T C3  H32  SING N N 25 
D1T C2  C1   SING N N 26 
D1T C2  H21  SING N N 27 
D1T C2  H22  SING N N 28 
D1T C1  S1   SING N N 29 
D1T C1  H11  SING N N 30 
D1T C1  H12  SING N N 31 
D1T S1  HS1  SING N N 32 
# 
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 
D1T SMILES           ACDLabs              10.04 SCCCCCCCCCC                                               
D1T SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCS                                               
D1T SMILES           CACTVS               3.341 CCCCCCCCCCS                                               
D1T SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCS                                               
D1T SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCS                                               
D1T InChI            InChI                1.03  InChI=1S/C10H22S/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3 
D1T InChIKey         InChI                1.03  VTXVGVNLYGSIAR-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 
D1T "SYSTEMATIC NAME" ACDLabs              10.04 decane-1-thiol 
D1T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 decane-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 
D1T "Create component"  2007-07-26 RCSB 
D1T "Modify descriptor" 2011-06-04 RCSB 
# 
