data_RSA
# 
_chem_comp.id                                    RSA 
_chem_comp.name                                  "N-PROPARGYL-1(S)-AMINOINDAN" 
_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                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-01-22 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                     RSA 
_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        1S2Y 
_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 
RSA C13  C13  C 0 1 N N N 53.972 152.289 22.000 -0.925 0.916  -4.523 C13  RSA 1  
RSA C12  C12  C 0 1 N N N 54.185 153.174 22.900 -0.675 0.252  -3.588 C12  RSA 2  
RSA C11  C11  C 0 1 N N N 53.033 153.759 23.706 -0.361 -0.580 -2.416 C11  RSA 3  
RSA N10  N10  N 0 1 N N N 53.247 154.316 24.834 0.587  0.131  -1.549 N10  RSA 4  
RSA C9   C9   C 0 1 N N S 52.128 154.857 25.569 0.856  -0.749 -0.405 C9   RSA 5  
RSA C1   C1   C 0 1 N N N 51.693 154.241 26.910 2.283  -0.508 0.131  C1   RSA 6  
RSA C2   C2   C 0 1 N N N 51.578 155.379 27.951 2.049  0.549  1.230  C2   RSA 7  
RSA C3   C3   C 0 1 Y N N 52.126 156.558 27.215 0.622  0.337  1.688  C3   RSA 8  
RSA C8   C8   C 0 1 Y N N 52.424 156.275 25.914 -0.062 -0.409 0.748  C8   RSA 9  
RSA C7   C7   C 0 1 Y N N 52.940 157.235 25.064 -1.394 -0.727 0.957  C7   RSA 10 
RSA C4   C4   C 0 1 Y N N 52.325 157.825 27.736 -0.025 0.763  2.835  C4   RSA 11 
RSA C5   C5   C 0 1 Y N N 52.842 158.804 26.897 -1.353 0.446  3.042  C5   RSA 12 
RSA C6   C6   C 0 1 Y N N 53.147 158.510 25.570 -2.038 -0.300 2.102  C6   RSA 13 
RSA H13  H13  H 0 1 N N N 53.791 151.535 21.234 -1.149 1.510  -5.359 H13  RSA 14 
RSA H111 1H11 H 0 0 N N N 52.268 152.961 23.851 0.083  -1.519 -2.746 H111 RSA 15 
RSA H112 2H11 H 0 0 N N N 52.486 154.483 23.058 -1.276 -0.787 -1.861 H112 RSA 16 
RSA H10  H10  H 0 1 N N N 53.946 155.049 24.712 1.450  0.208  -2.065 H10  RSA 17 
RSA H9   H9   H 0 1 N N N 51.298 154.644 24.855 0.733  -1.793 -0.694 H9   RSA 18 
RSA H11  1H1  H 0 1 N N N 52.368 153.419 27.245 2.697  -1.423 0.556  H11  RSA 19 
RSA H12  2H1  H 0 1 N N N 50.757 153.641 26.824 2.931  -0.116 -0.652 H12  RSA 20 
RSA H21  1H2  H 0 1 N N N 52.071 155.169 28.929 2.739  0.392  2.059  H21  RSA 21 
RSA H22  2H2  H 0 1 N N N 50.556 155.525 28.371 2.170  1.552  0.821  H22  RSA 22 
RSA H7   H7   H 0 1 N N N 53.179 156.991 24.015 -1.930 -1.310 0.223  H7   RSA 23 
RSA H4   H4   H 0 1 N N N 52.079 158.048 28.788 0.509  1.347  3.570  H4   RSA 24 
RSA H5   H5   H 0 1 N N N 53.012 159.822 27.287 -1.855 0.780  3.937  H5   RSA 25 
RSA H6   H6   H 0 1 N N N 53.557 159.295 24.913 -3.077 -0.549 2.262  H6   RSA 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 
RSA C13 C12  TRIP N N 1  
RSA C13 H13  SING N N 2  
RSA C12 C11  SING N N 3  
RSA C11 N10  SING N N 4  
RSA C11 H111 SING N N 5  
RSA C11 H112 SING N N 6  
RSA N10 C9   SING N N 7  
RSA N10 H10  SING N N 8  
RSA C9  C1   SING N N 9  
RSA C9  C8   SING N N 10 
RSA C9  H9   SING N N 11 
RSA C1  C2   SING N N 12 
RSA C1  H11  SING N N 13 
RSA C1  H12  SING N N 14 
RSA C2  C3   SING N N 15 
RSA C2  H21  SING N N 16 
RSA C2  H22  SING N N 17 
RSA C3  C8   DOUB Y N 18 
RSA C3  C4   SING Y N 19 
RSA C8  C7   SING Y N 20 
RSA C7  C6   DOUB Y N 21 
RSA C7  H7   SING N N 22 
RSA C4  C5   DOUB Y N 23 
RSA C4  H4   SING N N 24 
RSA C5  C6   SING Y N 25 
RSA C5  H5   SING N N 26 
RSA 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 
RSA SMILES           ACDLabs              10.04 C#CCNC2c1ccccc1CC2                                                                     
RSA SMILES_CANONICAL CACTVS               3.341 "C#CCN[C@H]1CCc2ccccc12"                                                               
RSA SMILES           CACTVS               3.341 "C#CCN[CH]1CCc2ccccc12"                                                                
RSA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C#CCN[C@H]1CCc2c1cccc2"                                                               
RSA SMILES           "OpenEye OEToolkits" 1.5.0 C#CCNC1CCc2c1cccc2                                                                     
RSA InChI            InChI                1.03  "InChI=1S/C12H13N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12-13H,7-9H2/t12-/m0/s1" 
RSA InChIKey         InChI                1.03  RUOKEQAAGRXIBM-LBPRGKRZSA-N                                                            
# 
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 
RSA "SYSTEMATIC NAME" ACDLabs              10.04 "(1S)-N-prop-2-yn-1-yl-2,3-dihydro-1H-inden-1-amine" 
RSA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine"    
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
RSA "Create component"  2004-01-22 RCSB 
RSA "Modify descriptor" 2011-06-04 RCSB 
# 
