data_KDY # _chem_comp.id KDY _chem_comp.name "2-(1H-indol-4-yl)ethan-1-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H12 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-27 _chem_comp.pdbx_modified_date 2019-11-22 _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 160.216 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KDY _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 6N5V _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 KDY C1 C1 C 0 1 N N N 30.029 42.867 -1.030 -2.665 0.180 -0.595 C1 KDY 1 KDY C10 C2 C 0 1 Y N N 26.526 43.013 0.339 0.494 0.343 0.190 C10 KDY 2 KDY C2 C3 C 0 1 N N N 29.055 43.237 0.103 -1.917 -0.175 0.691 C2 KDY 3 KDY C3 C4 C 0 1 Y N N 27.638 43.569 -0.325 -0.514 -0.609 0.353 C3 KDY 4 KDY C4 C5 C 0 1 Y N N 27.380 44.415 -1.401 -0.223 -1.936 0.205 C4 KDY 5 KDY C5 C6 C 0 1 Y N N 26.083 44.723 -1.816 1.066 -2.345 -0.107 C5 KDY 6 KDY C6 C7 C 0 1 Y N N 24.991 44.197 -1.185 2.076 -1.422 -0.273 C6 KDY 7 KDY C7 C8 C 0 1 Y N N 25.223 43.339 -0.107 1.804 -0.067 -0.119 C7 KDY 8 KDY C8 C9 C 0 1 Y N N 25.034 41.945 1.635 1.800 2.177 0.017 C8 KDY 9 KDY C9 C10 C 0 1 Y N N 26.371 42.121 1.445 0.536 1.805 0.273 C9 KDY 10 KDY N1 N1 N 0 1 N N N 30.509 44.015 -1.819 -4.032 0.603 -0.266 N1 KDY 11 KDY N2 N2 N 0 1 Y N N 24.335 42.671 0.705 2.573 1.071 -0.216 N2 KDY 12 KDY H1 H1 H 0 1 N N N 29.516 42.172 -1.711 -2.146 0.992 -1.105 H1 KDY 13 KDY H2 H2 H 0 1 N N N 30.901 42.367 -0.584 -2.701 -0.693 -1.247 H2 KDY 14 KDY H3 H3 H 0 1 N N N 29.007 42.386 0.798 -1.880 0.697 1.343 H3 KDY 15 KDY H4 H4 H 0 1 N N N 29.464 44.114 0.626 -2.435 -0.988 1.200 H4 KDY 16 KDY H5 H5 H 0 1 N N N 28.214 44.848 -1.934 -1.003 -2.673 0.331 H5 KDY 17 KDY H6 H6 H 0 1 N N N 25.940 45.391 -2.653 1.280 -3.398 -0.221 H6 KDY 18 KDY H7 H7 H 0 1 N N N 23.988 44.435 -1.507 3.076 -1.750 -0.515 H7 KDY 19 KDY H8 H8 H 0 1 N N N 24.591 41.327 2.402 2.156 3.196 0.002 H8 KDY 20 KDY H9 H9 H 0 1 N N N 27.165 41.671 2.022 -0.293 2.460 0.498 H9 KDY 21 KDY H10 H10 H 0 1 N N N 31.133 43.693 -2.531 -4.026 1.370 0.389 H10 KDY 22 KDY H11 H11 H 0 1 N N N 29.730 44.477 -2.243 -4.547 0.843 -1.100 H11 KDY 23 KDY H13 H13 H 0 1 N N N 23.339 42.709 0.629 3.519 1.088 -0.429 H13 KDY 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 KDY N1 C1 SING N N 1 KDY C5 C4 DOUB Y N 2 KDY C5 C6 SING Y N 3 KDY C4 C3 SING Y N 4 KDY C6 C7 DOUB Y N 5 KDY C1 C2 SING N N 6 KDY C3 C2 SING N N 7 KDY C3 C10 DOUB Y N 8 KDY C7 C10 SING Y N 9 KDY C7 N2 SING Y N 10 KDY C10 C9 SING Y N 11 KDY N2 C8 SING Y N 12 KDY C9 C8 DOUB Y N 13 KDY C1 H1 SING N N 14 KDY C1 H2 SING N N 15 KDY C2 H3 SING N N 16 KDY C2 H4 SING N N 17 KDY C4 H5 SING N N 18 KDY C5 H6 SING N N 19 KDY C6 H7 SING N N 20 KDY C8 H8 SING N N 21 KDY C9 H9 SING N N 22 KDY N1 H10 SING N N 23 KDY N1 H11 SING N N 24 KDY N2 H13 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 KDY SMILES ACDLabs 12.01 "C(Cc2c1ccnc1ccc2)N" KDY InChI InChI 1.03 "InChI=1S/C10H12N2/c11-6-4-8-2-1-3-10-9(8)5-7-12-10/h1-3,5,7,12H,4,6,11H2" KDY InChIKey InChI 1.03 XBARKDQKGSJDLG-UHFFFAOYSA-N KDY SMILES_CANONICAL CACTVS 3.385 NCCc1cccc2[nH]ccc12 KDY SMILES CACTVS 3.385 NCCc1cccc2[nH]ccc12 KDY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c2cc[nH]c2c1)CCN" KDY SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c2cc[nH]c2c1)CCN" # # 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 KDY "SYSTEMATIC NAME" ACDLabs 12.01 "2-(1H-indol-4-yl)ethan-1-amine" KDY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(1~{H}-indol-4-yl)ethanamine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KDY "Create component" 2018-11-27 RCSB KDY "Initial release" 2019-11-27 RCSB ##