data_JEY # _chem_comp.id JEY _chem_comp.name "N-[2-(5-methoxy-2-phenyl-1H-indol-3-yl)ethyl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H20 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 2-phenylmelatonin _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-06 _chem_comp.pdbx_modified_date 2020-06-17 _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 308.374 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JEY _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 6ME8 _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 JEY C4 C1 C 0 1 N N N 40.474 -35.104 95.531 -0.665 0.803 1.018 C4 JEY 1 JEY C3 C2 C 0 1 N N N 39.825 -36.396 95.076 -1.146 1.710 -0.116 C3 JEY 2 JEY C2 C3 C 0 1 N N N 37.570 -37.087 94.399 -2.491 3.724 -0.381 C2 JEY 3 JEY O2 O1 O 0 1 N N N 37.911 -38.177 93.939 -2.299 3.660 -1.576 O2 JEY 4 JEY C1 C4 C 0 1 N N N 36.130 -36.673 94.375 -3.326 4.841 0.190 C1 JEY 5 JEY O1 O2 O 0 1 N N N 40.484 -36.664 100.803 4.904 1.271 0.373 O1 JEY 6 JEY N1 N1 N 0 1 N N N 38.395 -36.193 94.955 -1.958 2.796 0.438 N1 JEY 7 JEY C10 C5 C 0 1 Y N N 41.396 -36.407 99.817 3.927 0.350 0.156 C10 JEY 8 JEY C11 C6 C 0 1 Y N N 40.965 -36.030 98.539 2.617 0.650 0.469 C11 JEY 9 JEY C12 C7 C 0 1 Y N N 41.903 -35.828 97.519 1.617 -0.300 0.239 C12 JEY 10 JEY C13 C8 C 0 1 N N N 39.987 -35.502 101.485 6.237 0.898 0.021 C13 JEY 11 JEY C14 C9 C 0 1 Y N N 44.751 -34.427 94.078 -2.243 -2.619 -1.039 C14 JEY 12 JEY C15 C10 C 0 1 Y N N 45.176 -33.996 92.816 -3.557 -3.037 -1.001 C15 JEY 13 JEY C16 C11 C 0 1 Y N N 44.332 -34.125 91.710 -4.325 -2.812 0.128 C16 JEY 14 JEY C17 C12 C 0 1 Y N N 43.062 -34.680 91.873 -3.781 -2.170 1.225 C17 JEY 15 JEY C18 C13 C 0 1 Y N N 42.647 -35.122 93.133 -2.467 -1.748 1.200 C18 JEY 16 JEY C19 C14 C 0 1 Y N N 43.475 -34.986 94.260 -1.688 -1.970 0.064 C19 JEY 17 JEY N2 N2 N 0 1 Y N N 43.963 -35.756 96.598 0.781 -2.276 -0.424 N2 JEY 18 JEY C5 C15 C 0 1 Y N N 41.785 -35.414 96.187 0.170 -0.315 0.448 C5 JEY 19 JEY C6 C16 C 0 1 Y N N 43.064 -35.412 95.615 -0.278 -1.526 0.032 C6 JEY 20 JEY C7 C17 C 0 1 Y N N 43.267 -36.036 97.762 1.950 -1.553 -0.310 C7 JEY 21 JEY C8 C18 C 0 1 Y N N 43.695 -36.448 99.027 3.276 -1.834 -0.619 C8 JEY 22 JEY C9 C19 C 0 1 Y N N 42.761 -36.631 100.050 4.253 -0.891 -0.387 C9 JEY 23 JEY H1 H1 H 0 1 N N N 40.643 -34.451 94.662 -0.065 1.383 1.719 H1 JEY 24 JEY H2 H2 H 0 1 N N N 39.815 -34.595 96.249 -1.527 0.383 1.538 H2 JEY 25 JEY H3 H3 H 0 1 N N N 40.023 -37.187 95.814 -0.284 2.129 -0.636 H3 JEY 26 JEY H4 H4 H 0 1 N N N 40.239 -36.692 94.101 -1.746 1.129 -0.817 H4 JEY 27 JEY H5 H5 H 0 1 N N N 35.527 -37.467 93.911 -3.387 4.734 1.273 H5 JEY 28 JEY H6 H6 H 0 1 N N N 35.781 -36.502 95.404 -2.868 5.799 -0.055 H6 JEY 29 JEY H7 H7 H 0 1 N N N 36.025 -35.746 93.793 -4.329 4.799 -0.236 H7 JEY 30 JEY H8 H8 H 0 1 N N N 38.005 -35.341 95.305 -2.111 2.848 1.395 H8 JEY 31 JEY H9 H9 H 0 1 N N N 39.912 -35.895 98.341 2.366 1.612 0.891 H9 JEY 32 JEY H10 H10 H 0 1 N N N 39.264 -35.809 102.255 6.916 1.722 0.245 H10 JEY 33 JEY H11 H11 H 0 1 N N N 40.824 -34.970 101.960 6.532 0.019 0.594 H11 JEY 34 JEY H12 H12 H 0 1 N N N 39.492 -34.837 100.762 6.282 0.670 -1.044 H12 JEY 35 JEY H13 H13 H 0 1 N N N 45.414 -34.328 94.925 -1.643 -2.799 -1.920 H13 JEY 36 JEY H14 H14 H 0 1 N N N 46.158 -33.563 92.697 -3.988 -3.539 -1.855 H14 JEY 37 JEY H15 H15 H 0 1 N N N 44.661 -33.797 90.735 -5.354 -3.140 0.152 H15 JEY 38 JEY H16 H16 H 0 1 N N N 42.399 -34.768 91.025 -4.385 -1.997 2.103 H16 JEY 39 JEY H17 H17 H 0 1 N N N 41.673 -35.576 93.242 -2.043 -1.246 2.057 H17 JEY 40 JEY H18 H18 H 0 1 N N N 44.956 -35.797 96.490 0.715 -3.178 -0.774 H18 JEY 41 JEY H19 H19 H 0 1 N N N 44.744 -36.624 99.213 3.541 -2.792 -1.040 H19 JEY 42 JEY H20 H20 H 0 1 N N N 43.093 -36.947 101.028 5.281 -1.114 -0.632 H20 JEY 43 # # 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 JEY C16 C17 DOUB Y N 1 JEY C16 C15 SING Y N 2 JEY C17 C18 SING Y N 3 JEY C15 C14 DOUB Y N 4 JEY C18 C19 DOUB Y N 5 JEY O2 C2 DOUB N N 6 JEY C14 C19 SING Y N 7 JEY C19 C6 SING N N 8 JEY C1 C2 SING N N 9 JEY C2 N1 SING N N 10 JEY N1 C3 SING N N 11 JEY C3 C4 SING N N 12 JEY C4 C5 SING N N 13 JEY C6 C5 DOUB Y N 14 JEY C6 N2 SING Y N 15 JEY C5 C12 SING Y N 16 JEY N2 C7 SING Y N 17 JEY C12 C7 DOUB Y N 18 JEY C12 C11 SING Y N 19 JEY C7 C8 SING Y N 20 JEY C11 C10 DOUB Y N 21 JEY C8 C9 DOUB Y N 22 JEY C10 C9 SING Y N 23 JEY C10 O1 SING N N 24 JEY O1 C13 SING N N 25 JEY C4 H1 SING N N 26 JEY C4 H2 SING N N 27 JEY C3 H3 SING N N 28 JEY C3 H4 SING N N 29 JEY C1 H5 SING N N 30 JEY C1 H6 SING N N 31 JEY C1 H7 SING N N 32 JEY N1 H8 SING N N 33 JEY C11 H9 SING N N 34 JEY C13 H10 SING N N 35 JEY C13 H11 SING N N 36 JEY C13 H12 SING N N 37 JEY C14 H13 SING N N 38 JEY C15 H14 SING N N 39 JEY C16 H15 SING N N 40 JEY C17 H16 SING N N 41 JEY C18 H17 SING N N 42 JEY N2 H18 SING N N 43 JEY C8 H19 SING N N 44 JEY C9 H20 SING N N 45 # # 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 JEY SMILES ACDLabs 12.01 "C(c3c1cc(OC)ccc1nc3c2ccccc2)CNC(=O)C" JEY InChI InChI 1.03 "InChI=1S/C19H20N2O2/c1-13(22)20-11-10-16-17-12-15(23-2)8-9-18(17)21-19(16)14-6-4-3-5-7-14/h3-9,12,21H,10-11H2,1-2H3,(H,20,22)" JEY InChIKey InChI 1.03 OFCLARYYBGKCHN-UHFFFAOYSA-N JEY SMILES_CANONICAL CACTVS 3.385 "COc1ccc2[nH]c(c(CCNC(C)=O)c2c1)c3ccccc3" JEY SMILES CACTVS 3.385 "COc1ccc2[nH]c(c(CCNC(C)=O)c2c1)c3ccccc3" JEY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)NCCc1c2cc(ccc2[nH]c1c3ccccc3)OC" JEY SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)NCCc1c2cc(ccc2[nH]c1c3ccccc3)OC" # # 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 JEY "SYSTEMATIC NAME" ACDLabs 12.01 "N-[2-(5-methoxy-2-phenyl-1H-indol-3-yl)ethyl]acetamide" JEY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[2-(5-methoxy-2-phenyl-1~{H}-indol-3-yl)ethyl]ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JEY "Create component" 2018-09-06 RCSB JEY "Initial release" 2019-04-24 RCSB JEY "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id JEY _pdbx_chem_comp_synonyms.name 2-phenylmelatonin _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##