data_RM2
# 
_chem_comp.id                                    RM2 
_chem_comp.name                                  4-HYDROXY-N-PROPARGYL-1(R)-AMINOINDAN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H13 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-11-07 
_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                        187.238 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RM2 
_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        2C66 
_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 
RM2 C13  C13  C 0 1 N N N 54.701 151.360 22.000 -5.325 0.609  -0.044 C13  RM2 1  
RM2 C12  C12  C 0 1 N N N 54.827 152.305 22.948 -4.165 0.357  0.556  C12  RM2 2  
RM2 C11  C11  C 0 1 N N N 53.789 153.064 23.630 -3.009 -0.082 -0.235 C11  RM2 3  
RM2 N10  N10  N 0 1 N N N 54.028 153.728 24.687 -1.879 -0.328 0.349  N10  RM2 4  
RM2 C9   C9   C 0 1 N N R 52.921 154.476 25.317 -0.726 -0.766 -0.440 C9   RM2 5  
RM2 C1   C1   C 0 1 N N N 53.180 155.997 25.376 -0.203 -2.122 0.078  C1   RM2 6  
RM2 C2   C2   C 0 1 N N N 52.686 156.478 26.749 1.320  -1.995 -0.138 C2   RM2 7  
RM2 C3   C3   C 0 1 Y N N 52.223 155.205 27.461 1.604  -0.509 -0.094 C3   RM2 8  
RM2 C8   C8   C 0 1 Y N N 52.382 154.129 26.695 0.429  0.197  -0.263 C8   RM2 9  
RM2 C7   C7   C 0 1 Y N N 51.986 152.928 27.136 0.448  1.582  -0.254 C7   RM2 10 
RM2 C4   C4   C 0 1 Y N N 51.690 155.094 28.706 2.800  0.174  0.094  C4   RM2 11 
RM2 C5   C5   C 0 1 Y N N 51.323 153.869 29.150 2.814  1.560  0.102  C5   RM2 12 
RM2 C6   C6   C 0 1 Y N N 51.470 152.794 28.376 1.638  2.262  -0.072 C6   RM2 13 
RM2 O4   O4   O 0 1 N N N 51.507 156.146 29.537 3.957  -0.518 0.264  O4   RM2 14 
RM2 H131 1H13 H 0 0 N N N 55.488 150.785 21.483 -6.176 0.932  0.538  H131 RM2 15 
RM2 H132 2H13 H 0 0 N N N 53.666 151.127 21.697 -5.417 0.491  -1.114 H132 RM2 16 
RM2 H12  H12  H 0 1 N N N 55.862 152.538 23.251 -4.074 0.475  1.626  H12  RM2 17 
RM2 H11  H11  H 0 1 N N N 52.766 153.063 23.218 -3.100 -0.200 -1.305 H11  RM2 18 
RM2 H9   H9   H 0 1 N N N 52.055 154.354 24.625 -0.996 -0.841 -1.494 H9   RM2 19 
RM2 H1C1 1H1C H 0 0 N N N 52.723 156.554 24.525 -0.436 -2.249 1.135  H1C1 RM2 20 
RM2 H1C2 2H1C H 0 0 N N N 54.241 156.270 25.170 -0.610 -2.945 -0.511 H1C2 RM2 21 
RM2 H2C1 1H2C H 0 0 N N N 51.910 157.277 26.698 1.859  -2.509 0.658  H2C1 RM2 22 
RM2 H2C2 2H2C H 0 0 N N N 53.438 157.070 27.320 1.600  -2.401 -1.110 H2C2 RM2 23 
RM2 H7   H7   H 0 1 N N N 52.082 152.044 26.483 -0.470 2.133  -0.390 H7   RM2 24 
RM2 H5   H5   H 0 1 N N N 50.898 153.760 30.162 3.744  2.091  0.244  H5   RM2 25 
RM2 H6   H6   H 0 1 N N N 51.171 151.799 28.747 1.647  3.342  -0.066 H6   RM2 26 
RM2 H4   H4   H 0 1 N N N 51.134 156.068 30.407 4.057  -0.664 1.215  H4   RM2 27 
# 
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 
RM2 C13 C12  DOUB N N 1  
RM2 C13 H131 SING N N 2  
RM2 C13 H132 SING N N 3  
RM2 C12 C11  SING N N 4  
RM2 C12 H12  SING N N 5  
RM2 C11 N10  DOUB N E 6  
RM2 C11 H11  SING N N 7  
RM2 N10 C9   SING N N 8  
RM2 C9  C1   SING N N 9  
RM2 C9  C8   SING N N 10 
RM2 C9  H9   SING N N 11 
RM2 C1  C2   SING N N 12 
RM2 C1  H1C1 SING N N 13 
RM2 C1  H1C2 SING N N 14 
RM2 C2  C3   SING N N 15 
RM2 C2  H2C1 SING N N 16 
RM2 C2  H2C2 SING N N 17 
RM2 C3  C8   DOUB Y N 18 
RM2 C3  C4   SING Y N 19 
RM2 C8  C7   SING Y N 20 
RM2 C7  C6   DOUB Y N 21 
RM2 C7  H7   SING N N 22 
RM2 C4  C5   DOUB Y N 23 
RM2 C4  O4   SING N N 24 
RM2 C5  C6   SING Y N 25 
RM2 C5  H5   SING N N 26 
RM2 C6  H6   SING N N 27 
RM2 O4  H4   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 
RM2 SMILES           ACDLabs              10.04 Oc1cccc2c1CCC2/N=C/C=C                                                                           
RM2 InChI            InChI                1.02b InChI=1/C12H13NO/c1-2-8-13-11-7-6-10-9(11)4-3-5-12(10)14/h2-5,8,11,14H,1,6-7H2/b13-8+/t11-/m1/s1 
RM2 InChIKey         InChI                1.02b OFWOPQIDDNCCLL-KAQJVSAMBZ                                                                        
RM2 SMILES_CANONICAL CACTVS               3.341 Oc1cccc2[C@@H](CCc12)N=CC=C                                                                      
RM2 SMILES           CACTVS               3.341 Oc1cccc2[CH](CCc12)N=CC=C                                                                        
RM2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C=C\C=N\[C@@H]1CCc2c1cccc2O                                                                      
RM2 SMILES           "OpenEye OEToolkits" 1.5.0 C=CC=NC1CCc2c1cccc2O                                                                             
# 
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 
RM2 "SYSTEMATIC NAME" ACDLabs              10.04 (1R)-1-[(1E)-prop-2-en-1-ylideneamino]-2,3-dihydro-1H-inden-4-ol 
RM2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (1R)-1-(prop-2-enylideneamino)-2,3-dihydro-1H-inden-4-ol         
# 
