data_JEV # _chem_comp.id JEV _chem_comp.name "N-{2-[(8S)-1,6,7,8-tetrahydro-2H-indeno[5,4-b]furan-8-yl]ethyl}propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H21 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Ramelteon _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-06 _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 259.343 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JEV _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 6ME9 _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 JEV C4 C1 C 0 1 N N N 31.627 -32.027 132.431 -2.128 -0.201 -0.482 C4 JEV 1 JEV C3 C2 C 0 1 N N N 29.865 -33.765 132.234 -4.433 0.317 0.115 C3 JEV 2 JEV C2 C3 C 0 1 N N N 28.511 -34.221 132.779 -5.462 0.853 1.078 C2 JEV 3 JEV O2 O1 O 0 1 N N N 30.421 -34.397 131.333 -4.779 -0.115 -0.964 O2 JEV 4 JEV C1 C4 C 0 1 N N N 27.398 -33.735 131.847 -6.854 0.736 0.454 C1 JEV 5 JEV O1 O2 O 0 1 N N N 32.698 -32.824 138.557 4.399 1.768 0.400 O1 JEV 6 JEV C7 C5 C 0 1 N N N 35.005 -31.522 133.210 0.120 -2.147 -1.029 C7 JEV 7 JEV C8 C6 C 0 1 N N N 35.933 -32.357 134.070 1.069 -2.737 0.036 C8 JEV 8 JEV C9 C7 C 0 1 Y N N 35.293 -32.546 135.299 2.136 -1.684 0.243 C9 JEV 9 JEV C10 C8 C 0 1 Y N N 35.800 -33.028 136.506 3.391 -1.776 0.821 C10 JEV 10 JEV C11 C9 C 0 1 Y N N 34.980 -33.123 137.627 4.205 -0.667 0.908 C11 JEV 11 JEV C12 C10 C 0 1 Y N N 33.627 -32.775 137.557 3.773 0.559 0.409 C12 JEV 12 JEV C15 C11 C 0 1 N N N 31.533 -32.119 138.087 3.775 2.618 -0.577 C15 JEV 13 JEV C14 C12 C 0 1 N N N 31.678 -32.068 136.575 2.328 2.073 -0.630 C14 JEV 14 JEV C13 C13 C 0 1 Y N N 33.123 -32.330 136.351 2.517 0.639 -0.175 C13 JEV 15 JEV C16 C14 C 0 1 Y N N 33.939 -32.220 135.214 1.699 -0.470 -0.258 C16 JEV 16 JEV C6 C15 C 0 1 N N S 33.644 -31.729 133.828 0.308 -0.627 -0.835 C6 JEV 17 JEV C5 C16 C 0 1 N N N 32.821 -32.750 133.044 -0.737 -0.084 0.142 C5 JEV 18 JEV N1 N1 N 0 1 N N N 30.367 -32.670 132.835 -3.129 0.319 0.454 N1 JEV 19 JEV H1 H1 H 0 1 N N N 31.712 -32.055 131.335 -2.162 0.375 -1.407 H1 JEV 20 JEV H2 H2 H 0 1 N N N 31.624 -30.981 132.772 -2.343 -1.247 -0.698 H2 JEV 21 JEV H3 H3 H 0 1 N N N 28.359 -33.799 133.783 -5.429 0.277 2.003 H3 JEV 22 JEV H4 H4 H 0 1 N N N 28.489 -35.319 132.835 -5.248 1.900 1.294 H4 JEV 23 JEV H5 H5 H 0 1 N N N 26.423 -34.062 132.238 -6.887 1.312 -0.471 H5 JEV 24 JEV H6 H6 H 0 1 N N N 27.420 -32.637 131.791 -7.068 -0.311 0.238 H6 JEV 25 JEV H7 H7 H 0 1 N N N 27.551 -34.157 130.843 -7.598 1.123 1.150 H7 JEV 26 JEV H8 H8 H 0 1 N N N 35.018 -31.873 132.167 0.425 -2.450 -2.030 H8 JEV 27 JEV H9 H9 H 0 1 N N N 35.292 -30.460 133.243 -0.912 -2.438 -0.832 H9 JEV 28 JEV H10 H10 H 0 1 N N N 36.122 -33.328 133.589 0.529 -2.916 0.965 H10 JEV 29 JEV H11 H11 H 0 1 N N N 36.887 -31.830 134.218 1.516 -3.662 -0.328 H11 JEV 30 JEV H12 H12 H 0 1 N N N 36.835 -33.329 136.571 3.733 -2.724 1.209 H12 JEV 31 JEV H13 H13 H 0 1 N N N 35.394 -33.470 138.562 5.181 -0.750 1.363 H13 JEV 32 JEV H14 H14 H 0 1 N N N 31.503 -31.102 138.506 3.784 3.657 -0.248 H14 JEV 33 JEV H15 H15 H 0 1 N N N 30.617 -32.659 138.368 4.264 2.517 -1.546 H15 JEV 34 JEV H16 H16 H 0 1 N N N 31.394 -31.079 136.187 1.681 2.618 0.057 H16 JEV 35 JEV H17 H17 H 0 1 N N N 31.060 -32.841 136.095 1.934 2.112 -1.646 H17 JEV 36 JEV H18 H18 H 0 1 N N N 33.103 -30.772 133.873 0.235 -0.112 -1.792 H18 JEV 37 JEV H19 H19 H 0 1 N N N 32.469 -33.543 133.720 -0.522 0.963 0.358 H19 JEV 38 JEV H20 H20 H 0 1 N N N 33.437 -33.193 132.248 -0.703 -0.660 1.067 H20 JEV 39 JEV H21 H21 H 0 1 N N N 29.856 -32.272 133.597 -2.852 0.666 1.317 H21 JEV 40 # # 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 JEV O2 C3 DOUB N N 1 JEV C1 C2 SING N N 2 JEV C3 C2 SING N N 3 JEV C3 N1 SING N N 4 JEV C4 N1 SING N N 5 JEV C4 C5 SING N N 6 JEV C5 C6 SING N N 7 JEV C7 C6 SING N N 8 JEV C7 C8 SING N N 9 JEV C6 C16 SING N N 10 JEV C8 C9 SING N N 11 JEV C16 C9 DOUB Y N 12 JEV C16 C13 SING Y N 13 JEV C9 C10 SING Y N 14 JEV C13 C14 SING N N 15 JEV C13 C12 DOUB Y N 16 JEV C10 C11 DOUB Y N 17 JEV C14 C15 SING N N 18 JEV C12 C11 SING Y N 19 JEV C12 O1 SING N N 20 JEV C15 O1 SING N N 21 JEV C4 H1 SING N N 22 JEV C4 H2 SING N N 23 JEV C2 H3 SING N N 24 JEV C2 H4 SING N N 25 JEV C1 H5 SING N N 26 JEV C1 H6 SING N N 27 JEV C1 H7 SING N N 28 JEV C7 H8 SING N N 29 JEV C7 H9 SING N N 30 JEV C8 H10 SING N N 31 JEV C8 H11 SING N N 32 JEV C10 H12 SING N N 33 JEV C11 H13 SING N N 34 JEV C15 H14 SING N N 35 JEV C15 H15 SING N N 36 JEV C14 H16 SING N N 37 JEV C14 H17 SING N N 38 JEV C6 H18 SING N N 39 JEV C5 H19 SING N N 40 JEV C5 H20 SING N N 41 JEV N1 H21 SING N N 42 # # 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 JEV SMILES ACDLabs 12.01 "C(NC(CC)=O)CC3CCc2ccc1OCCc1c23" JEV InChI InChI 1.03 "InChI=1S/C16H21NO2/c1-2-15(18)17-9-7-12-4-3-11-5-6-14-13(16(11)12)8-10-19-14/h5-6,12H,2-4,7-10H2,1H3,(H,17,18)/t12-/m0/s1" JEV InChIKey InChI 1.03 YLXDSYKOBKBWJQ-LBPRGKRZSA-N JEV SMILES_CANONICAL CACTVS 3.385 "CCC(=O)NCC[C@@H]1CCc2ccc3OCCc3c12" JEV SMILES CACTVS 3.385 "CCC(=O)NCC[CH]1CCc2ccc3OCCc3c12" JEV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC(=O)NCC[C@@H]1CCc2c1c3c(cc2)OCC3" JEV SMILES "OpenEye OEToolkits" 2.0.6 "CCC(=O)NCCC1CCc2c1c3c(cc2)OCC3" # # 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 JEV "SYSTEMATIC NAME" ACDLabs 12.01 "N-{2-[(8S)-1,6,7,8-tetrahydro-2H-indeno[5,4-b]furan-8-yl]ethyl}propanamide" JEV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[2-[(8~{S})-2,6,7,8-tetrahydro-1~{H}-cyclopenta[e][1]benzofuran-8-yl]ethyl]propanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JEV "Create component" 2018-09-06 RCSB JEV "Modify synonyms" 2018-09-06 RCSB JEV "Initial release" 2019-04-24 RCSB JEV "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id JEV _pdbx_chem_comp_synonyms.name Ramelteon _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##