data_R9Y # _chem_comp.id R9Y _chem_comp.name "1-(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H16 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-02-10 _chem_comp.pdbx_modified_date 2020-05-29 _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 176.258 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R9Y _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5RC1 _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 R9Y C4 C1 C 0 1 Y N N 24.546 0.750 59.760 0.264 -0.815 0.101 C4 R9Y 1 R9Y C5 C2 C 0 1 Y N N 23.460 1.486 60.244 0.770 0.469 0.202 C5 R9Y 2 R9Y C6 C3 C 0 1 Y N N 23.657 2.772 60.697 -0.109 1.542 0.356 C6 R9Y 3 R9Y N1 N1 N 0 1 N N N 27.582 4.197 59.076 -4.022 -0.141 -0.969 N1 R9Y 4 R9Y C7 C4 C 0 1 Y N N 24.920 3.339 60.671 -1.470 1.327 0.413 C7 R9Y 5 R9Y C8 C5 C 0 1 Y N N 26.021 2.627 60.215 -1.970 0.041 0.319 C8 R9Y 6 R9Y C9 C6 C 0 1 Y N N 25.814 1.331 59.770 -1.105 -1.024 0.163 C9 R9Y 7 R9Y C10 C7 C 0 1 N N N 27.397 3.242 60.217 -3.456 -0.197 0.385 C10 R9Y 8 R9Y C3 C8 C 0 1 N N N 24.327 -0.600 59.123 1.158 -2.014 -0.085 C3 R9Y 9 R9Y C2 C9 C 0 1 N N N 22.846 -0.824 58.776 2.602 -1.638 0.256 C2 R9Y 10 R9Y C1 C10 C 0 1 N N N 22.058 -0.450 60.003 2.926 -0.316 -0.451 C1 R9Y 11 R9Y N N2 N 0 1 N N N 22.157 0.975 60.235 2.135 0.751 0.166 N R9Y 12 R9Y C C11 C 0 1 N N N 21.124 1.533 61.112 2.389 2.041 -0.490 C R9Y 13 R9Y H1 H1 H 0 1 N N N 22.821 3.342 61.075 0.278 2.547 0.431 H1 R9Y 14 R9Y H2 H2 H 0 1 N N N 28.504 4.584 59.110 -3.563 -0.799 -1.581 H2 R9Y 15 R9Y H3 H3 H 0 1 N N N 27.457 3.711 58.211 -5.019 -0.298 -0.951 H3 R9Y 16 R9Y H5 H5 H 0 1 N N N 25.051 4.355 61.012 -2.144 2.162 0.533 H5 R9Y 17 R9Y H6 H6 H 0 1 N N N 26.658 0.755 59.421 -1.498 -2.027 0.089 H6 R9Y 18 R9Y H7 H7 H 0 1 N N N 28.145 2.440 60.135 -3.920 0.570 1.005 H7 R9Y 19 R9Y H8 H8 H 0 1 N N N 27.543 3.785 61.163 -3.648 -1.179 0.818 H8 R9Y 20 R9Y H9 H9 H 0 1 N N N 24.653 -1.383 59.823 0.828 -2.819 0.573 H9 R9Y 21 R9Y H10 H10 H 0 1 N N N 24.924 -0.662 58.201 1.106 -2.349 -1.121 H10 R9Y 22 R9Y H11 H11 H 0 1 N N N 22.554 -0.187 57.928 2.706 -1.514 1.334 H11 R9Y 23 R9Y H12 H12 H 0 1 N N N 22.671 -1.879 58.519 3.279 -2.418 -0.093 H12 R9Y 24 R9Y H13 H13 H 0 1 N N N 21.003 -0.723 59.856 3.987 -0.094 -0.343 H13 R9Y 25 R9Y H14 H14 H 0 1 N N N 22.459 -0.990 60.873 2.672 -0.395 -1.508 H14 R9Y 26 R9Y H15 H15 H 0 1 N N N 21.284 2.615 61.226 1.993 2.016 -1.505 H15 R9Y 27 R9Y H16 H16 H 0 1 N N N 20.132 1.354 60.671 1.900 2.837 0.072 H16 R9Y 28 R9Y H17 H17 H 0 1 N N N 21.179 1.049 62.098 3.462 2.226 -0.523 H17 R9Y 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 R9Y C2 C3 SING N N 1 R9Y C2 C1 SING N N 2 R9Y N1 C10 SING N N 3 R9Y C3 C4 SING N N 4 R9Y C4 C9 DOUB Y N 5 R9Y C4 C5 SING Y N 6 R9Y C9 C8 SING Y N 7 R9Y C1 N SING N N 8 R9Y C8 C10 SING N N 9 R9Y C8 C7 DOUB Y N 10 R9Y N C5 SING N N 11 R9Y N C SING N N 12 R9Y C5 C6 DOUB Y N 13 R9Y C7 C6 SING Y N 14 R9Y C6 H1 SING N N 15 R9Y N1 H2 SING N N 16 R9Y N1 H3 SING N N 17 R9Y C7 H5 SING N N 18 R9Y C9 H6 SING N N 19 R9Y C10 H7 SING N N 20 R9Y C10 H8 SING N N 21 R9Y C3 H9 SING N N 22 R9Y C3 H10 SING N N 23 R9Y C2 H11 SING N N 24 R9Y C2 H12 SING N N 25 R9Y C1 H13 SING N N 26 R9Y C1 H14 SING N N 27 R9Y C H15 SING N N 28 R9Y C H16 SING N N 29 R9Y C H17 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 R9Y SMILES ACDLabs 12.01 "c12cc(ccc1N(CCC2)C)CN" R9Y InChI InChI 1.03 "InChI=1S/C11H16N2/c1-13-6-2-3-10-7-9(8-12)4-5-11(10)13/h4-5,7H,2-3,6,8,12H2,1H3" R9Y InChIKey InChI 1.03 YWWOJPNCKNCDOR-UHFFFAOYSA-N R9Y SMILES_CANONICAL CACTVS 3.385 "CN1CCCc2cc(CN)ccc12" R9Y SMILES CACTVS 3.385 "CN1CCCc2cc(CN)ccc12" R9Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1CCCc2c1ccc(c2)CN" R9Y SMILES "OpenEye OEToolkits" 2.0.6 "CN1CCCc2c1ccc(c2)CN" # # 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 R9Y "SYSTEMATIC NAME" ACDLabs 12.01 "1-(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methanamine" R9Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1-methyl-3,4-dihydro-2~{H}-quinolin-6-yl)methanamine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site R9Y "Create component" 2020-02-10 RCSB R9Y "Modify model coordinates code" 2020-03-19 RCSB R9Y "Initial release" 2020-06-03 RCSB ##