data_TCM
# 
_chem_comp.id                                    TCM 
_chem_comp.name                                  THIOCAMPHOR 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H16 S" 
_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                        168.299 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TCM 
_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        8CPP 
_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 
TCM C1   C1   C 0 1 N N R 46.105 44.219 13.032 -0.493 0.549  0.045  C1   TCM 1  
TCM C2   C2   C 0 1 N N N 46.994 45.495 13.110 0.273  -0.140 -1.091 C2   TCM 2  
TCM C3   C3   C 0 1 N N N 47.438 45.620 14.590 1.385  -0.933 -0.393 C3   TCM 3  
TCM C4   C4   C 0 1 N N R 46.747 44.356 15.205 1.205  -0.625 1.124  C4   TCM 4  
TCM C5   C5   C 0 1 N N N 45.194 44.642 15.306 1.617  0.870  1.286  C5   TCM 5  
TCM C6   C6   C 0 1 N N N 44.753 44.554 13.795 0.494  1.659  0.573  C6   TCM 6  
TCM C7   C7   C 0 1 N N N 46.847 43.270 14.072 -0.358 -0.504 1.201  C7   TCM 7  
TCM C8   C8   C 0 1 N N N 48.268 42.801 13.710 -1.054 -1.823 0.860  C8   TCM 8  
TCM C9   C9   C 0 1 N N N 46.217 41.887 14.335 -0.826 0.054  2.546  C9   TCM 9  
TCM C10  C10  C 0 1 N N N 45.804 43.672 11.666 -1.913 1.018  -0.276 C10  TCM 10 
TCM S2   S2   S 0 1 N N N 47.329 46.243 12.197 -0.036 -0.059 -2.658 S2   TCM 11 
TCM H31  1H3  H 0 1 N N N 48.537 45.698 14.758 2.363  -0.579 -0.717 H31  TCM 12 
TCM H32  2H3  H 0 1 N N N 47.197 46.589 15.085 1.278  -1.998 -0.601 H32  TCM 13 
TCM H4   H4   H 0 1 N N N 47.193 44.077 16.188 1.671  -1.328 1.815  H4   TCM 14 
TCM H51  1H5  H 0 1 N N N 44.633 43.976 16.003 1.662  1.141  2.340  H51  TCM 15 
TCM H52  2H5  H 0 1 N N N 44.919 45.589 15.825 2.577  1.055  0.803  H52  TCM 16 
TCM H61  1H6  H 0 1 N N N 44.220 45.457 13.416 -0.008 2.323  1.276  H61  TCM 17 
TCM H62  2H6  H 0 1 N N N 43.921 43.837 13.597 0.901  2.228  -0.262 H62  TCM 18 
TCM H81  1H8  H 0 1 N N N 48.787 42.136 14.438 -0.844 -2.556 1.639  H81  TCM 19 
TCM H82  2H8  H 0 1 N N N 48.252 42.311 12.708 -2.130 -1.659 0.796  H82  TCM 20 
TCM H83  3H8  H 0 1 N N N 48.907 43.689 13.497 -0.685 -2.192 -0.095 H83  TCM 21 
TCM H91  1H9  H 0 1 N N N 46.736 41.222 15.063 -0.615 -0.669 3.333  H91  TCM 22 
TCM H92  2H9  H 0 1 N N N 45.153 42.016 14.643 -0.299 0.984  2.757  H92  TCM 23 
TCM H93  3H9  H 0 1 N N N 46.087 41.348 13.367 -1.899 0.245  2.506  H93  TCM 24 
TCM H101 1H10 H 0 0 N N N 45.167 42.758 11.610 -1.877 1.772  -1.063 H101 TCM 25 
TCM H102 2H10 H 0 0 N N N 45.354 44.475 11.036 -2.508 0.170  -0.613 H102 TCM 26 
TCM H103 3H10 H 0 0 N N N 46.759 43.491 11.121 -2.365 1.448  0.617  H103 TCM 27 
# 
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 
TCM C1  C2   SING N N 1  
TCM C1  C6   SING N N 2  
TCM C1  C7   SING N N 3  
TCM C1  C10  SING N N 4  
TCM C2  C3   SING N N 5  
TCM C2  S2   DOUB N N 6  
TCM C3  C4   SING N N 7  
TCM C3  H31  SING N N 8  
TCM C3  H32  SING N N 9  
TCM C4  C5   SING N N 10 
TCM C4  C7   SING N N 11 
TCM C4  H4   SING N N 12 
TCM C5  C6   SING N N 13 
TCM C5  H51  SING N N 14 
TCM C5  H52  SING N N 15 
TCM C6  H61  SING N N 16 
TCM C6  H62  SING N N 17 
TCM C7  C8   SING N N 18 
TCM C7  C9   SING N N 19 
TCM C8  H81  SING N N 20 
TCM C8  H82  SING N N 21 
TCM C8  H83  SING N N 22 
TCM C9  H91  SING N N 23 
TCM C9  H92  SING N N 24 
TCM C9  H93  SING N N 25 
TCM C10 H101 SING N N 26 
TCM C10 H102 SING N N 27 
TCM C10 H103 SING N N 28 
# 
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 
TCM SMILES           ACDLabs              10.04 S=C1CC2CCC1(C)C2(C)C                                                       
TCM InChI            InChI                1.02b InChI=1/C10H16S/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1 
TCM InChIKey         InChI                1.02b AAADKYXUTOBAGS-XCBNKYQSBB                                                  
TCM SMILES_CANONICAL CACTVS               3.341 CC1(C)[C@@H]2CC[C@@]1(C)C(=S)C2                                            
TCM SMILES           CACTVS               3.341 CC1(C)[CH]2CC[C]1(C)C(=S)C2                                                
TCM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1([C@@H]2CC[C@]1(C(=S)C2)C)C                                             
TCM SMILES           "OpenEye OEToolkits" 1.5.0 CC1(C2CCC1(C(=S)C2)C)C                                                     
# 
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 
TCM "SYSTEMATIC NAME" ACDLabs              10.04 (1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2-thione 
TCM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptane-6-thione 
# 
