data_RM1 # _chem_comp.id RM1 _chem_comp.name "N-METHYL-1(R)-AMINOINDAN" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H13 N" _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 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 147.217 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RM1 _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 2C67 _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 RM1 C10 C10 C 0 1 N N N 53.722 149.239 24.667 -2.732 1.563 -0.210 C10 RM1 1 RM1 N10 N10 N 0 1 N N N 53.672 150.505 25.400 -2.282 0.400 0.567 N10 RM1 2 RM1 C9 C9 C 0 1 N N R 52.790 151.578 24.950 -1.372 -0.360 -0.299 C9 RM1 3 RM1 C8 C8 C 0 1 Y N N 52.584 152.665 25.958 0.044 0.158 -0.157 C8 RM1 4 RM1 C7 C7 C 0 1 Y N N 52.070 152.527 27.189 0.525 1.454 -0.107 C7 RM1 5 RM1 C6 C6 C 0 1 Y N N 51.925 153.626 27.952 1.880 1.688 0.030 C6 RM1 6 RM1 C5 C5 C 0 1 Y N N 52.262 154.842 27.485 2.758 0.624 0.121 C5 RM1 7 RM1 C4 C4 C 0 1 Y N N 52.785 154.966 26.251 2.280 -0.670 0.074 C4 RM1 8 RM1 C3 C3 C 0 1 Y N N 52.958 153.853 25.514 0.922 -0.907 -0.064 C3 RM1 9 RM1 C2 C2 C 0 1 N N N 53.560 153.790 24.137 0.157 -2.211 -0.142 C2 RM1 10 RM1 C1 C1 C 0 1 N N N 53.522 152.293 23.805 -1.311 -1.836 0.150 C1 RM1 11 RM1 H101 1H10 H 0 0 N N N 54.396 148.420 25.011 -3.245 1.223 -1.109 H101 RM1 12 RM1 H102 2H10 H 0 0 N N N 53.953 149.460 23.599 -3.414 2.162 0.394 H102 RM1 13 RM1 H103 3H10 H 0 0 N N N 52.686 148.835 24.592 -1.869 2.167 -0.491 H103 RM1 14 RM1 H10 H10 H 0 1 N N N 54.620 150.875 25.468 -1.726 0.758 1.329 H10 RM1 15 RM1 H9 H9 H 0 1 N N N 51.813 151.169 24.602 -1.696 -0.294 -1.338 H9 RM1 16 RM1 H7 H7 H 0 1 N N N 51.773 151.535 27.568 -0.160 2.285 -0.177 H7 RM1 17 RM1 H6 H6 H 0 1 N N N 51.524 153.529 28.975 2.252 2.701 0.067 H6 RM1 18 RM1 H5 H5 H 0 1 N N N 52.110 155.736 28.113 3.817 0.806 0.229 H5 RM1 19 RM1 H4 H4 H 0 1 N N N 53.065 155.956 25.853 2.967 -1.501 0.145 H4 RM1 20 RM1 H2C1 1H2C H 0 0 N N N 53.063 154.445 23.383 0.525 -2.911 0.609 H2C1 RM1 21 RM1 H2C2 2H2C H 0 0 N N N 54.568 154.259 24.050 0.246 -2.643 -1.138 H2C2 RM1 22 RM1 H1C1 1H1C H 0 0 N N N 53.074 152.082 22.806 -1.530 -1.926 1.214 H1C1 RM1 23 RM1 H1C2 2H1C H 0 0 N N N 54.533 151.868 23.605 -1.993 -2.449 -0.440 H1C2 RM1 24 # 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 RM1 C10 N10 SING N N 1 RM1 C10 H101 SING N N 2 RM1 C10 H102 SING N N 3 RM1 C10 H103 SING N N 4 RM1 N10 C9 SING N N 5 RM1 N10 H10 SING N N 6 RM1 C9 C8 SING N N 7 RM1 C9 C1 SING N N 8 RM1 C9 H9 SING N N 9 RM1 C8 C7 DOUB Y N 10 RM1 C8 C3 SING Y N 11 RM1 C7 C6 SING Y N 12 RM1 C7 H7 SING N N 13 RM1 C6 C5 DOUB Y N 14 RM1 C6 H6 SING N N 15 RM1 C5 C4 SING Y N 16 RM1 C5 H5 SING N N 17 RM1 C4 C3 DOUB Y N 18 RM1 C4 H4 SING N N 19 RM1 C3 C2 SING N N 20 RM1 C2 C1 SING N N 21 RM1 C2 H2C1 SING N N 22 RM1 C2 H2C2 SING N N 23 RM1 C1 H1C1 SING N N 24 RM1 C1 H1C2 SING N N 25 # 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 RM1 SMILES ACDLabs 10.04 c1cccc2c1CCC2NC RM1 SMILES_CANONICAL CACTVS 3.341 "CN[C@@H]1CCc2ccccc12" RM1 SMILES CACTVS 3.341 "CN[CH]1CCc2ccccc12" RM1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN[C@@H]1CCc2c1cccc2" RM1 SMILES "OpenEye OEToolkits" 1.5.0 CNC1CCc2c1cccc2 RM1 InChI InChI 1.03 "InChI=1S/C10H13N/c1-11-10-7-6-8-4-2-3-5-9(8)10/h2-5,10-11H,6-7H2,1H3/t10-/m1/s1" RM1 InChIKey InChI 1.03 AIXUYZODYPPNAV-SNVBAGLBSA-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 RM1 "SYSTEMATIC NAME" ACDLabs 10.04 "(1R)-N-methyl-2,3-dihydro-1H-inden-1-amine" RM1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1R)-N-methyl-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 RM1 "Create component" 2005-11-07 EBI RM1 "Modify descriptor" 2011-06-04 RCSB #