data_RMA # _chem_comp.id RMA _chem_comp.name "N-[(1S)-2,3-DIHYDRO-1H-INDEN-1-YL]-N-METHYL-N-PROP-2-YNYLAMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H15 N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N-METHYL-N-PROPARGYL-1(R)-AMINOINDAN" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-01-15 _chem_comp.pdbx_modified_date 2021-03-01 _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 185.265 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RMA _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 1S3B _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 RMA C13 C13 C 0 1 N N N 53.989 151.355 21.836 3.678 -1.998 0.759 C13 RMA 1 RMA C12 C12 C 0 1 N N N 53.968 151.844 23.037 2.787 -1.235 0.710 C12 RMA 2 RMA C11 C11 C 0 1 N N N 53.021 152.949 23.526 1.670 -0.277 0.648 C11 RMA 3 RMA N10 N10 N 0 1 N N N 53.057 153.385 24.742 1.559 0.258 -0.716 N10 RMA 4 RMA C10 C10 C 0 1 N N N 53.914 152.899 25.576 2.630 1.252 -0.867 C10 RMA 5 RMA C9 C9 C 0 1 N N R 52.119 154.437 25.138 0.289 0.992 -0.779 C9 RMA 6 RMA C1 C1 C 0 1 N N N 52.791 155.819 25.121 0.223 2.046 0.347 C1 RMA 7 RMA C2 C2 C 0 1 N N N 52.462 156.541 26.441 -1.275 2.040 0.719 C2 RMA 8 RMA C3 C3 C 0 1 Y N N 51.849 155.462 27.272 -1.771 0.659 0.346 C3 RMA 9 RMA C8 C8 C 0 1 Y N N 51.667 154.307 26.567 -0.872 0.057 -0.517 C8 RMA 10 RMA C7 C7 C 0 1 Y N N 51.111 153.189 27.158 -1.123 -1.219 -0.990 C7 RMA 11 RMA C4 C4 C 0 1 Y N N 51.494 155.565 28.601 -2.917 -0.016 0.728 C4 RMA 12 RMA C5 C5 C 0 1 Y N N 50.938 154.452 29.213 -3.166 -1.289 0.253 C5 RMA 13 RMA C6 C6 C 0 1 Y N N 50.756 153.275 28.497 -2.267 -1.891 -0.608 C6 RMA 14 RMA H13 H13 H 0 1 N N N 54.007 150.944 20.827 4.474 -2.681 0.803 H13 RMA 15 RMA H111 1H11 H 0 0 N N N 51.976 152.624 23.310 1.853 0.540 1.345 H111 RMA 16 RMA H112 2H11 H 0 0 N N N 53.137 153.825 22.845 0.743 -0.783 0.916 H112 RMA 17 RMA H101 1H10 H 0 0 N N N 54.933 153.001 25.134 2.589 1.680 -1.869 H101 RMA 18 RMA H102 2H10 H 0 0 N N N 53.945 153.275 26.625 2.499 2.043 -0.129 H102 RMA 19 RMA H103 3H10 H 0 0 N N N 53.792 151.791 25.602 3.596 0.771 -0.717 H103 RMA 20 RMA H9 H9 H 0 1 N N N 51.277 154.335 24.414 0.177 1.471 -1.752 H9 RMA 21 RMA H11 1H1 H 0 1 N N N 52.511 156.419 24.224 0.834 1.743 1.197 H11 RMA 22 RMA H12 2H1 H 0 1 N N N 53.888 155.759 24.929 0.527 3.026 -0.021 H12 RMA 23 RMA H21 1H2 H 0 1 N N N 51.833 157.454 26.327 -1.400 2.211 1.788 H21 RMA 24 RMA H22 2H2 H 0 1 N N N 53.328 157.059 26.916 -1.809 2.800 0.149 H22 RMA 25 RMA H7 H7 H 0 1 N N N 50.956 152.261 26.582 -0.421 -1.690 -1.663 H7 RMA 26 RMA H4 H4 H 0 1 N N N 51.650 156.506 29.156 -3.620 0.453 1.401 H4 RMA 27 RMA H5 H5 H 0 1 N N N 50.639 154.503 30.274 -4.061 -1.813 0.553 H5 RMA 28 RMA H6 H6 H 0 1 N N N 50.323 152.394 29.000 -2.459 -2.886 -0.981 H6 RMA 29 # # 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 RMA C13 C12 TRIP N N 1 RMA C13 H13 SING N N 2 RMA C12 C11 SING N N 3 RMA C11 N10 SING N N 4 RMA C11 H111 SING N N 5 RMA C11 H112 SING N N 6 RMA N10 C10 SING N N 7 RMA N10 C9 SING N N 8 RMA C10 H101 SING N N 9 RMA C10 H102 SING N N 10 RMA C10 H103 SING N N 11 RMA C9 C1 SING N N 12 RMA C9 C8 SING N N 13 RMA C9 H9 SING N N 14 RMA C1 C2 SING N N 15 RMA C1 H11 SING N N 16 RMA C1 H12 SING N N 17 RMA C2 C3 SING N N 18 RMA C2 H21 SING N N 19 RMA C2 H22 SING N N 20 RMA C3 C8 DOUB Y N 21 RMA C3 C4 SING Y N 22 RMA C8 C7 SING Y N 23 RMA C7 C6 DOUB Y N 24 RMA C7 H7 SING N N 25 RMA C4 C5 DOUB Y N 26 RMA C4 H4 SING N N 27 RMA C5 C6 SING Y N 28 RMA C5 H5 SING N N 29 RMA C6 H6 SING N N 30 # # 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 RMA SMILES ACDLabs 10.04 "C#CCN(C)C2c1ccccc1CC2" RMA SMILES_CANONICAL CACTVS 3.341 "CN(CC#C)[C@@H]1CCc2ccccc12" RMA SMILES CACTVS 3.341 "CN(CC#C)[CH]1CCc2ccccc12" RMA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN(CC#C)[C@@H]1CCc2c1cccc2" RMA SMILES "OpenEye OEToolkits" 1.5.0 "CN(CC#C)C1CCc2c1cccc2" RMA InChI InChI 1.03 "InChI=1S/C13H15N/c1-3-10-14(2)13-9-8-11-6-4-5-7-12(11)13/h1,4-7,13H,8-10H2,2H3/t13-/m1/s1" RMA InChIKey InChI 1.03 CSVGVHNFFZWQJU-CYBMUJFWSA-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 RMA "SYSTEMATIC NAME" ACDLabs 10.04 "(1R)-N-methyl-N-prop-2-yn-1-yl-2,3-dihydro-1H-inden-1-amine" RMA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1R)-N-methyl-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 RMA "Create component" 2004-01-15 RCSB RMA "Modify descriptor" 2011-06-04 RCSB RMA "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id RMA _pdbx_chem_comp_synonyms.name "N-METHYL-N-PROPARGYL-1(R)-AMINOINDAN" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##