data_AD8
# 
_chem_comp.id                                    AD8 
_chem_comp.name                                  1-(adamantan-1-yl)-2-(1H-imidazol-1-yl)ethanone 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H20 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         2-(1H-imidazol-1-yl)-1-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]ethanone 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-05-12 
_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                        244.332 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AD8 
_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        3CZY 
_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 
AD8 N    N    N 0 1 Y N N 5.606 -18.619 1.076  2.966  -0.404 -0.213 N    AD8 1  
AD8 CAQ  CAQ  C 0 1 Y N N 6.403 -19.251 0.211  3.732  -0.696 0.860  CAQ  AD8 2  
AD8 NAP  NAP  N 0 1 Y N N 6.114 -18.791 -1.017 4.919  -0.186 0.678  NAP  AD8 3  
AD8 CAO  CAO  C 0 1 Y N N 5.155 -17.847 -0.929 4.954  0.443  -0.506 CAO  AD8 4  
AD8 CAN  CAN  C 0 1 Y N N 4.821 -17.754 0.407  3.743  0.313  -1.082 CAN  AD8 5  
AD8 CA   CA   C 0 1 N N N 5.591 -18.871 2.508  1.566  -0.789 -0.413 CA   AD8 6  
AD8 C    C    C 0 1 N N N 4.645 -20.024 2.769  0.666  0.283  0.145  C    AD8 7  
AD8 O    O    O 0 1 N N N 4.018 -20.521 1.836  1.144  1.267  0.657  O    AD8 8  
AD8 CAE  CAE  C 0 1 N N N 4.437 -20.567 4.168  -0.830 0.127  0.065  CAE  AD8 9  
AD8 CAF  CAF  C 0 1 N N N 4.492 -22.105 4.154  -1.253 0.016  -1.401 CAF  AD8 10 
AD8 CAI  CAI  C 0 1 N N N 3.068 -20.064 4.652  -1.505 1.346  0.699  CAI  AD8 11 
AD8 CAD  CAD  C 0 1 N N N 5.525 -20.024 5.105  -1.253 -1.137 0.815  CAD  AD8 12 
AD8 CAC  CAC  C 0 1 N N N 5.307 -20.574 6.519  -2.772 -1.295 0.733  CAC  AD8 13 
AD8 CAB  CAB  C 0 1 N N N 5.301 -22.113 6.491  -3.195 -1.407 -0.733 CAB  AD8 14 
AD8 CAH  CAH  C 0 1 N N N 3.955 -20.073 7.019  -3.447 -0.077 1.367  CAH  AD8 15 
AD8 CAJ  CAJ  C 0 1 N N N 2.833 -20.554 6.088  -3.024 1.188  0.617  CAJ  AD8 16 
AD8 CAG  CAG  C 0 1 N N N 2.838 -22.086 6.050  -3.447 1.076  -0.849 CAG  AD8 17 
AD8 CAA  CAA  C 0 1 N N N 4.189 -22.639 5.566  -2.773 -0.142 -1.483 CAA  AD8 18 
AD8 HAQ  HAQ  H 0 1 N N N 7.145 -19.997 0.455  3.414  -1.258 1.726  HAQ  AD8 19 
AD8 HAO  HAO  H 0 1 N N N 4.732 -17.277 -1.743 5.804  0.959  -0.926 HAO  AD8 20 
AD8 HAN  HAN  H 0 1 N N N 4.070 -17.108 0.836  3.441  0.706  -2.042 HAN  AD8 21 
AD8 HA   HA   H 0 1 N N N 6.603 -19.129 2.855  1.371  -0.909 -1.479 HA   AD8 22 
AD8 HAA  HAA  H 0 1 N N N 5.258 -17.974 3.050  1.372  -1.730 0.101  HAA  AD8 23 
AD8 HAF  HAF  H 0 1 N N N 3.745 -22.493 3.446  -0.953 0.917  -1.936 HAF  AD8 24 
AD8 HAFA HAFA H 0 0 N N N 5.494 -22.435 3.843  -0.773 -0.852 -1.853 HAFA AD8 25 
AD8 HAI  HAI  H 0 1 N N N 3.050 -18.964 4.629  -1.203 1.425  1.744  HAI  AD8 26 
AD8 HAIA HAIA H 0 0 N N N 2.277 -20.452 3.994  -1.204 2.247  0.165  HAIA AD8 27 
AD8 HAD  HAD  H 0 1 N N N 6.514 -20.338 4.739  -0.772 -2.005 0.363  HAD  AD8 28 
AD8 HADA HADA H 0 0 N N N 5.473 -18.925 5.128  -0.951 -1.058 1.860  HADA AD8 29 
AD8 HAC  HAC  H 0 1 N N N 6.116 -20.235 7.183  -3.073 -2.197 1.268  HAC  AD8 30 
AD8 HAB  HAB  H 0 1 N N N 6.274 -22.469 6.120  -2.715 -2.275 -1.185 HAB  AD8 31 
AD8 HABA HABA H 0 0 N N N 5.117 -22.484 7.510  -4.278 -1.519 -0.791 HABA AD8 32 
AD8 HAH  HAH  H 0 1 N N N 3.777 -20.462 8.032  -4.529 -0.190 1.309  HAH  AD8 33 
AD8 HAHA HAHA H 0 0 N N N 3.963 -18.973 7.033  -3.145 0.002  2.412  HAHA AD8 34 
AD8 HAJ  HAJ  H 0 1 N N N 1.879 -20.159 6.468  -3.505 2.056  1.069  HAJ  AD8 35 
AD8 HAG  HAG  H 0 1 N N N 2.644 -22.465 7.064  -4.530 0.964  -0.907 HAG  AD8 36 
AD8 HAGA HAGA H 0 0 N N N 2.060 -22.415 5.346  -3.147 1.977  -1.383 HAGA AD8 37 
AD8 HAAA HAAA H 0 0 N N N 4.146 -23.738 5.567  -3.075 -0.221 -2.527 HAAA AD8 38 
# 
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 
AD8 CAQ N    SING N N 1  
AD8 CAN N    SING Y N 2  
AD8 N   CA   SING N N 3  
AD8 NAP CAQ  DOUB Y N 4  
AD8 CAQ HAQ  SING Y N 5  
AD8 NAP CAO  SING Y N 6  
AD8 CAO CAN  DOUB N N 7  
AD8 CAO HAO  SING Y N 8  
AD8 CAN HAN  SING N N 9  
AD8 CA  C    SING N N 10 
AD8 CA  HA   SING N N 11 
AD8 CA  HAA  SING N N 12 
AD8 O   C    DOUB N N 13 
AD8 C   CAE  SING N N 14 
AD8 CAF CAE  SING N N 15 
AD8 CAE CAI  SING N N 16 
AD8 CAE CAD  SING N N 17 
AD8 CAF CAA  SING N N 18 
AD8 CAF HAF  SING N N 19 
AD8 CAF HAFA SING N N 20 
AD8 CAI CAJ  SING N N 21 
AD8 CAI HAI  SING N N 22 
AD8 CAI HAIA SING N N 23 
AD8 CAD CAC  SING N N 24 
AD8 CAD HAD  SING N N 25 
AD8 CAD HADA SING N N 26 
AD8 CAB CAC  SING N N 27 
AD8 CAC CAH  SING N N 28 
AD8 CAC HAC  SING N N 29 
AD8 CAA CAB  SING N N 30 
AD8 CAB HAB  SING N N 31 
AD8 CAB HABA SING N N 32 
AD8 CAJ CAH  SING N N 33 
AD8 CAH HAH  SING N N 34 
AD8 CAH HAHA SING N N 35 
AD8 CAG CAJ  SING N N 36 
AD8 CAJ HAJ  SING N N 37 
AD8 CAA CAG  SING N N 38 
AD8 CAG HAG  SING N N 39 
AD8 CAG HAGA SING N N 40 
AD8 CAA HAAA SING N N 41 
# 
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 
AD8 SMILES           ACDLabs              10.04 O=C(C13CC2CC(CC(C1)C2)C3)Cn4ccnc4                                                                              
AD8 InChI            InChI                1.02b InChI=1/C15H20N2O/c18-14(9-17-2-1-16-10-17)15-6-11-3-12(7-15)5-13(4-11)8-15/h1-2,10-13H,3-9H2/t11-,12+,13-,15- 
AD8 InChIKey         InChI                1.02b BBCQJSMDKDHVKG-BVMXXOESBR                                                                                      
AD8 SMILES_CANONICAL CACTVS               3.341 O=C(Cn1ccnc1)C23CC4CC(CC(C4)C2)C3                                                                              
AD8 SMILES           CACTVS               3.341 O=C(Cn1ccnc1)C23CC4CC(CC(C4)C2)C3                                                                              
AD8 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cn(cn1)CC(=O)C23CC4CC(C2)CC(C4)C3                                                                            
AD8 SMILES           "OpenEye OEToolkits" 1.5.0 c1cn(cn1)CC(=O)C23CC4CC(C2)CC(C4)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 
AD8 "SYSTEMATIC NAME" ACDLabs              10.04 2-(1H-imidazol-1-yl)-1-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]ethanone 
AD8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-(1-adamantyl)-2-imidazol-1-yl-ethanone                                   
# 
