data_RAS
# 
_chem_comp.id                                    RAS 
_chem_comp.name                                  N-PROPARGYL-1(R)-AMINONDAN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H13 N" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         RASAGILINE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-01-15 
_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                        171.238 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RAS 
_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        1S2Q 
_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 
RAS N10  N10  N 0 1 N N N 54.127 154.454 24.820 -1.596 -0.687 0.291  N10  RAS 1  
RAS C11  C11  C 0 1 N N N 53.963 153.808 23.719 -2.397 0.126  -0.633 C11  RAS 2  
RAS C12  C12  C 0 1 N N N 54.990 152.758 23.283 -3.657 0.515  0.022  C12  RAS 3  
RAS C13  C13  C 0 1 N N N 55.011 152.203 22.116 -4.662 0.825  0.544  C13  RAS 4  
RAS C9   C9   C 0 1 N N R 53.142 155.436 25.231 -0.360 -1.039 -0.420 C9   RAS 5  
RAS C1   C1   C 0 1 N N N 53.735 156.856 25.325 0.258  -2.320 0.181  C1   RAS 6  
RAS C2   C2   C 0 1 N N N 53.211 157.489 26.634 1.772  -2.054 0.044  C2   RAS 7  
RAS C3   C3   C 0 1 Y N N 52.714 156.306 27.401 1.911  -0.546 0.046  C3   RAS 8  
RAS C8   C8   C 0 1 Y N N 52.687 155.176 26.634 0.685  0.038  -0.222 C8   RAS 9  
RAS C7   C7   C 0 1 Y N N 52.260 153.967 27.153 0.575  1.416  -0.268 C7   RAS 10 
RAS C4   C4   C 0 1 Y N N 52.322 156.294 28.728 3.021  0.252  0.264  C4   RAS 11 
RAS C5   C5   C 0 1 Y N N 51.889 155.087 29.265 2.909  1.627  0.215  C5   RAS 12 
RAS C6   C6   C 0 1 Y N N 51.860 153.933 28.483 1.684  2.210  -0.051 C6   RAS 13 
RAS H10  H10  H 0 1 N N N 55.043 154.903 24.799 -1.329 -0.082 1.054  H10  RAS 14 
RAS H111 1H11 H 0 0 N N N 53.843 154.547 22.892 -2.618 -0.453 -1.529 H111 RAS 15 
RAS H112 2H11 H 0 0 N N N 52.957 153.329 23.739 -1.839 1.022  -0.907 H112 RAS 16 
RAS H13  H13  H 0 1 N N N 55.029 151.735 21.132 -5.560 1.103  1.011  H13  RAS 17 
RAS H9   H9   H 0 1 N N N 52.331 155.361 24.469 -0.562 -1.180 -1.482 H9   RAS 18 
RAS H11  1H1  H 0 1 N N N 53.521 157.478 24.425 -0.023 -2.430 1.229  H11  RAS 19 
RAS H12  2H1  H 0 1 N N N 54.847 156.869 25.250 -0.035 -3.198 -0.394 H12  RAS 20 
RAS H21  1H2  H 0 1 N N N 52.460 158.301 26.491 2.310  -2.485 0.888  H21  RAS 21 
RAS H22  2H2  H 0 1 N N N 53.954 158.118 27.178 2.144  -2.466 -0.894 H22  RAS 22 
RAS H7   H7   H 0 1 N N N 52.239 153.059 26.527 -0.381 1.872  -0.476 H7   RAS 23 
RAS H4   H4   H 0 1 N N N 52.354 157.214 29.336 3.979  -0.203 0.472  H4   RAS 24 
RAS H5   H5   H 0 1 N N N 51.566 155.045 30.319 3.777  2.247  0.385  H5   RAS 25 
RAS H6   H6   H 0 1 N N N 51.516 152.981 28.922 1.594  3.286  -0.090 H6   RAS 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 
RAS N10 C11  SING N N 1  
RAS N10 C9   SING N N 2  
RAS N10 H10  SING N N 3  
RAS C11 C12  SING N N 4  
RAS C11 H111 SING N N 5  
RAS C11 H112 SING N N 6  
RAS C12 C13  TRIP N N 7  
RAS C13 H13  SING N N 8  
RAS C9  C1   SING N N 9  
RAS C9  C8   SING N N 10 
RAS C9  H9   SING N N 11 
RAS C1  C2   SING N N 12 
RAS C1  H11  SING N N 13 
RAS C1  H12  SING N N 14 
RAS C2  C3   SING N N 15 
RAS C2  H21  SING N N 16 
RAS C2  H22  SING N N 17 
RAS C3  C8   DOUB Y N 18 
RAS C3  C4   SING Y N 19 
RAS C8  C7   SING Y N 20 
RAS C7  C6   DOUB Y N 21 
RAS C7  H7   SING N N 22 
RAS C4  C5   DOUB Y N 23 
RAS C4  H4   SING N N 24 
RAS C5  C6   SING Y N 25 
RAS C5  H5   SING N N 26 
RAS C6  H6   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 
RAS SMILES           ACDLabs              10.04 C#CCNC2c1ccccc1CC2                                                                  
RAS InChI            InChI                1.02b InChI=1/C12H13N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12-13H,7-9H2/t12-/m1/s1 
RAS InChIKey         InChI                1.02b RUOKEQAAGRXIBM-GFCCVEGCBG                                                           
RAS SMILES_CANONICAL CACTVS               3.341 C#CCN[C@@H]1CCc2ccccc12                                                             
RAS SMILES           CACTVS               3.341 C#CCN[CH]1CCc2ccccc12                                                               
RAS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C#CCN[C@@H]1CCc2c1cccc2                                                             
RAS SMILES           "OpenEye OEToolkits" 1.5.0 C#CCNC1CCc2c1cccc2                                                                  
# 
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 
RAS "SYSTEMATIC NAME" ACDLabs              10.04 (1R)-N-prop-2-yn-1-yl-2,3-dihydro-1H-inden-1-amine 
RAS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine    
# 
