data_ADM
# 
_chem_comp.id                                    ADM 
_chem_comp.name                                  ADAMANTANE 
_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                     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                        136.234 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ADM 
_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        4CPP 
_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 
ADM C1   C1   C 0 1 N N N 46.264 44.966 15.015 -1.494 0.186  0.268  C1   ADM 1  
ADM C2   C2   C 0 1 N N N 44.882 44.328 14.560 -0.689 1.016  1.269  C2   ADM 2  
ADM C3   C3   C 0 1 N N N 45.026 43.465 13.261 0.805  0.830  1.001  C3   ADM 3  
ADM C4   C4   C 0 1 N N N 45.595 44.356 12.107 1.130  1.291  -0.420 C4   ADM 4  
ADM C5   C5   C 0 1 N N N 46.961 44.950 12.549 0.324  0.461  -1.422 C5   ADM 5  
ADM C6   C6   C 0 1 N N N 48.001 43.792 12.828 0.689  -1.016 -1.269 C6   ADM 6  
ADM C7   C7   C 0 1 N N N 47.444 42.894 14.008 0.364  -1.478 0.152  C7   ADM 7  
ADM C8   C8   C 0 1 N N N 47.226 43.791 15.320 -1.130 -1.291 0.420  C8   ADM 8  
ADM C9   C9   C 0 1 N N N 46.804 45.857 13.820 -1.170 0.648  -1.154 C9   ADM 9  
ADM C10  C10  C 0 1 N N N 46.047 42.287 13.588 1.170  -0.648 1.154  C10  ADM 10 
ADM H1   H1   H 0 1 N N N 46.165 45.608 15.920 -2.559 0.319  0.459  H1   ADM 11 
ADM H21  1H2  H 0 1 N N N 44.418 43.739 15.385 -0.948 2.069  1.161  H21  ADM 12 
ADM H22  2H2  H 0 1 N N N 44.097 45.110 14.438 -0.920 0.688  2.283  H22  ADM 13 
ADM H3   H3   H 0 1 N N N 44.040 43.053 12.939 1.379  1.421  1.715  H3   ADM 14 
ADM H41  1H4  H 0 1 N N N 45.665 43.803 11.140 0.870  2.344  -0.529 H41  ADM 15 
ADM H42  2H4  H 0 1 N N N 44.874 45.143 11.785 2.194  1.158  -0.611 H42  ADM 16 
ADM H5   H5   H 0 1 N N N 47.342 45.586 11.716 0.555  0.789  -2.435 H5   ADM 17 
ADM H61  1H6  H 0 1 N N N 48.238 43.199 11.913 1.753  -1.149 -1.461 H61  ADM 18 
ADM H62  2H6  H 0 1 N N N 49.027 44.177 13.030 0.115  -1.608 -1.983 H62  ADM 19 
ADM H7   H7   H 0 1 N N N 48.176 42.080 14.219 0.624  -2.531 0.261  H7   ADM 20 
ADM H81  1H8  H 0 1 N N N 48.193 44.145 15.746 -1.361 -1.619 1.434  H81  ADM 21 
ADM H82  2H8  H 0 1 N N N 46.876 43.182 16.186 -1.703 -1.882 -0.292 H82  ADM 22 
ADM H91  1H9  H 0 1 N N N 46.164 46.750 13.630 -1.744 0.056  -1.867 H91  ADM 23 
ADM H92  2H9  H 0 1 N N N 47.745 46.394 14.079 -1.430 1.701  -1.262 H92  ADM 24 
ADM H101 1H10 H 0 0 N N N 45.646 41.585 14.356 0.939  -0.976 2.167  H101 ADM 25 
ADM H102 2H10 H 0 0 N N N 46.139 41.565 12.743 2.235  -0.781 0.962  H102 ADM 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 
ADM C1  C2   SING N N 1  
ADM C1  C8   SING N N 2  
ADM C1  C9   SING N N 3  
ADM C1  H1   SING N N 4  
ADM C2  C3   SING N N 5  
ADM C2  H21  SING N N 6  
ADM C2  H22  SING N N 7  
ADM C3  C4   SING N N 8  
ADM C3  C10  SING N N 9  
ADM C3  H3   SING N N 10 
ADM C4  C5   SING N N 11 
ADM C4  H41  SING N N 12 
ADM C4  H42  SING N N 13 
ADM C5  C6   SING N N 14 
ADM C5  C9   SING N N 15 
ADM C5  H5   SING N N 16 
ADM C6  C7   SING N N 17 
ADM C6  H61  SING N N 18 
ADM C6  H62  SING N N 19 
ADM C7  C8   SING N N 20 
ADM C7  C10  SING N N 21 
ADM C7  H7   SING N N 22 
ADM C8  H81  SING N N 23 
ADM C8  H82  SING N N 24 
ADM C9  H91  SING N N 25 
ADM C9  H92  SING N N 26 
ADM C10 H101 SING N N 27 
ADM C10 H102 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 
ADM SMILES           ACDLabs              10.04 C1C2CC3CC1CC(C2)C3                                                    
ADM InChI            InChI                1.02b InChI=1/C10H16/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H,1-6H2/t7-,8+,9-,10+ 
ADM InChIKey         InChI                1.02b ORILYTVJVMAKLC-YNFQOJQRBB                                             
ADM SMILES_CANONICAL CACTVS               3.341 C1C2CC3CC1CC(C2)C3                                                    
ADM SMILES           CACTVS               3.341 C1C2CC3CC1CC(C2)C3                                                    
ADM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1C2CC3CC1CC(C2)C3                                                    
ADM SMILES           "OpenEye OEToolkits" 1.5.0 C1C2CC3CC1CC(C2)C3                                                    
# 
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 
ADM "SYSTEMATIC NAME" ACDLabs              10.04 tricyclo[3.3.1.1~3,7~]decane 
ADM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 adamantane                   
# 
