data_TMH
# 
_chem_comp.id                                    TMH 
_chem_comp.name                                  (+)-3,6,6-TRIMETHYLBICYCLO[3.1.1]HEPT-2-ENE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H16" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-09-26 
_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                        136.234 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TMH 
_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        1MPW 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
TMH C3   C3   C 0 1 N N N 24.924 -14.343 -47.617 0.867  -0.469 1.478  C3   TMH 1  
TMH C2   C2   C 0 1 N N N 23.777 -13.596 -47.572 -0.290 0.144  1.391  C2   TMH 2  
TMH C1   C1   C 0 1 N N R 22.904 -13.687 -46.236 -0.642 0.787  0.060  C1   TMH 3  
TMH C6   C6   C 0 1 N N N 22.685 -15.298 -46.166 0.559  1.570  -0.511 C6   TMH 4  
TMH C5   C5   C 0 1 N N R 24.055 -15.112 -45.283 1.109  0.185  -0.910 C5   TMH 5  
TMH C4   C4   C 0 1 N N N 25.219 -15.229 -46.382 1.789  -0.497 0.284  C4   TMH 6  
TMH C7   C7   C 0 1 N N N 23.545 -13.753 -44.805 -0.356 -0.246 -1.088 C7   TMH 7  
TMH C8   C8   C 0 1 N N N 22.481 -13.803 -43.773 -0.962 0.144  -2.438 C8   TMH 8  
TMH C9   C9   C 0 1 N N N 24.646 -12.817 -44.344 -0.639 -1.698 -0.700 C9   TMH 9  
TMH C10  C10  C 0 1 N N N 23.320 -12.736 -48.633 -1.236 0.201  2.562  C10  TMH 10 
TMH H3   H3   H 0 1 N N N 25.532 -14.243 -48.531 1.158  -0.950 2.400  H3   TMH 11 
TMH H1   H1   H 0 1 N N N 22.189 -12.837 -46.339 -1.605 1.296  0.028  H1   TMH 12 
TMH H61  1H6  H 0 1 N N N 21.757 -15.807 -45.816 1.156  2.080  0.244  H61  TMH 13 
TMH H62  2H6  H 0 1 N N N 22.572 -15.972 -47.047 0.307  2.206  -1.359 H62  TMH 14 
TMH H5   H5   H 0 1 N N N 24.456 -15.747 -44.459 1.705  0.173  -1.823 H5   TMH 15 
TMH H41  1H4  H 0 1 N N N 25.398 -16.289 -46.674 2.712  0.030  0.525  H41  TMH 16 
TMH H42  2H4  H 0 1 N N N 26.218 -14.998 -45.944 2.020  -1.531 0.028  H42  TMH 17 
TMH H81  1H8  H 0 1 N N N 22.936 -13.849 -42.756 -2.023 -0.103 -2.445 H81  TMH 18 
TMH H82  2H8  H 0 1 N N N 21.764 -12.954 -43.870 -0.839 1.216  -2.595 H82  TMH 19 
TMH H83  3H8  H 0 1 N N N 21.766 -14.640 -43.949 -0.456 -0.399 -3.235 H83  TMH 20 
TMH H91  1H9  H 0 1 N N N 25.101 -12.863 -43.327 -1.710 -1.889 -0.762 H91  TMH 21 
TMH H92  2H9  H 0 1 N N N 25.476 -12.891 -45.083 -0.111 -2.366 -1.382 H92  TMH 22 
TMH H93  3H9  H 0 1 N N N 24.281 -11.774 -44.497 -0.296 -1.875 0.318  H93  TMH 23 
TMH H101 1H10 H 0 0 N N N 22.386 -12.127 -48.596 -0.796 -0.321 3.411  H101 TMH 24 
TMH H102 2H10 H 0 0 N N N 24.154 -12.033 -48.862 -1.418 1.242  2.832  H102 TMH 25 
TMH H103 3H10 H 0 0 N N N 23.263 -13.361 -49.554 -2.179 -0.273 2.291  H103 TMH 26 
# 
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 
TMH C3  C2   DOUB N N 1  
TMH C3  C4   SING N N 2  
TMH C3  H3   SING N N 3  
TMH C2  C1   SING N N 4  
TMH C2  C10  SING N N 5  
TMH C1  C6   SING N N 6  
TMH C1  C7   SING N N 7  
TMH C1  H1   SING N N 8  
TMH C6  C5   SING N N 9  
TMH C6  H61  SING N N 10 
TMH C6  H62  SING N N 11 
TMH C5  C4   SING N N 12 
TMH C5  C7   SING N N 13 
TMH C5  H5   SING N N 14 
TMH C4  H41  SING N N 15 
TMH C4  H42  SING N N 16 
TMH C7  C8   SING N N 17 
TMH C7  C9   SING N N 18 
TMH C8  H81  SING N N 19 
TMH C8  H82  SING N N 20 
TMH C8  H83  SING N N 21 
TMH C9  H91  SING N N 22 
TMH C9  H92  SING N N 23 
TMH C9  H93  SING N N 24 
TMH C10 H101 SING N N 25 
TMH C10 H102 SING N N 26 
TMH C10 H103 SING N N 27 
# 
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 
TMH SMILES           ACDLabs              10.04 C1=C(C2CC(C1)C2(C)C)C                                                     
TMH InChI            InChI                1.02b InChI=1/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m1/s1 
TMH InChIKey         InChI                1.02b GRWFGVWFFZKLTI-RKDXNWHRBM                                                 
TMH SMILES_CANONICAL CACTVS               3.341 CC1=CC[C@@H]2C[C@H]1C2(C)C                                                
TMH SMILES           CACTVS               3.341 CC1=CC[CH]2C[CH]1C2(C)C                                                   
TMH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1=CC[C@@H]2C[C@H]1C2(C)C                                                
TMH SMILES           "OpenEye OEToolkits" 1.5.0 CC1=CCC2CC1C2(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 
TMH "SYSTEMATIC NAME" ACDLabs              10.04 (1R,5R)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene 
TMH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (1R,5R)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene 
# 
