data_LFJ # _chem_comp.id LFJ _chem_comp.name "1-[4-(2H-1,3-benzodioxole-5-carbonyl)-2,3,4,5-tetrahydro-1H-1,4-diazepin-1-yl]ethan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H16 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-22 _chem_comp.pdbx_modified_date 2019-05-03 _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 288.299 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LFJ _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 5QOY _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 LFJ N1 N1 N 0 1 N N N -36.722 20.393 83.442 -1.046 -0.922 0.223 N1 LFJ 1 LFJ C4 C1 C 0 1 N N N -35.903 22.200 85.862 -2.694 1.334 -0.808 C4 LFJ 2 LFJ C5 C2 C 0 1 N N N -36.142 20.059 87.116 -4.605 0.597 0.394 C5 LFJ 3 LFJ C6 C3 C 0 1 N N N -36.087 20.688 88.471 -4.877 2.014 0.830 C6 LFJ 4 LFJ C7 C4 C 0 1 N N N -34.882 20.091 85.033 -3.260 -1.053 -0.827 C7 LFJ 5 LFJ C8 C5 C 0 1 N N N -35.266 20.489 83.626 -2.291 -1.697 0.150 C8 LFJ 6 LFJ C10 C6 C 0 1 Y N N -39.290 20.057 81.555 2.509 -1.135 0.357 C10 LFJ 7 LFJ C13 C7 C 0 1 Y N N -39.334 19.940 79.154 3.659 0.860 -0.335 C13 LFJ 8 LFJ C15 C8 C 0 1 Y N N -37.392 19.252 80.284 1.344 0.576 -0.892 C15 LFJ 9 LFJ C1 C9 C 0 1 N N N -37.191 19.327 82.767 0.107 -1.472 -0.206 C1 LFJ 10 LFJ C11 C10 C 0 1 Y N N -39.931 20.238 80.364 3.662 -0.378 0.311 C11 LFJ 11 LFJ C12 C11 C 0 1 N N N -41.320 20.857 78.732 5.562 0.680 0.817 C12 LFJ 12 LFJ C14 C12 C 0 1 Y N N -38.064 19.451 79.077 2.497 1.329 -0.931 C14 LFJ 13 LFJ C2 C13 C 0 1 N N N -37.585 21.438 84.018 -1.043 0.441 0.747 C2 LFJ 14 LFJ C3 C14 C 0 1 N N N -36.876 22.569 84.751 -1.459 1.417 -0.342 C3 LFJ 15 LFJ C9 C15 C 0 1 Y N N -37.978 19.554 81.504 1.340 -0.663 -0.248 C9 LFJ 16 LFJ N2 N2 N 0 1 N N N -35.695 20.755 86.055 -3.544 0.325 -0.391 N2 LFJ 17 LFJ O1 O1 O 0 1 N N N -36.885 18.186 83.101 0.131 -2.636 -0.558 O1 LFJ 18 LFJ O2 O2 O 0 1 N N N -36.618 18.931 86.992 -5.340 -0.299 0.751 O2 LFJ 19 LFJ O3 O3 O 0 1 N N N -41.205 20.713 80.149 4.913 -0.605 0.808 O3 LFJ 20 LFJ O4 O4 O 0 1 N N N -40.201 20.214 78.122 4.906 1.403 -0.241 O4 LFJ 21 LFJ H1 H1 H 0 1 N N N -35.402 22.943 86.464 -3.044 2.064 -1.523 H1 LFJ 22 LFJ H2 H2 H 0 1 N N N -36.512 19.997 89.214 -4.115 2.674 0.414 H2 LFJ 23 LFJ H3 H3 H 0 1 N N N -35.041 20.907 88.731 -5.859 2.322 0.472 H3 LFJ 24 LFJ H4 H4 H 0 1 N N N -36.667 21.623 88.465 -4.852 2.071 1.918 H4 LFJ 25 LFJ H5 H5 H 0 1 N N N -35.008 19.003 85.137 -2.817 -1.036 -1.823 H5 LFJ 26 LFJ H6 H6 H 0 1 N N N -33.827 20.356 85.197 -4.188 -1.625 -0.852 H6 LFJ 27 LFJ H7 H7 H 0 1 N N N -34.766 19.819 82.911 -2.066 -2.711 -0.181 H7 LFJ 28 LFJ H8 H8 H 0 1 N N N -34.946 21.525 83.443 -2.749 -1.737 1.139 H8 LFJ 29 LFJ H9 H9 H 0 1 N N N -39.769 20.290 82.495 2.510 -2.093 0.856 H9 LFJ 30 LFJ H10 H10 H 0 1 N N N -36.389 18.852 80.267 0.442 0.943 -1.361 H10 LFJ 31 LFJ H11 H11 H 0 1 N N N -41.326 21.924 78.466 5.410 1.179 1.774 H11 LFJ 32 LFJ H12 H12 H 0 1 N N N -37.600 19.228 78.128 2.497 2.287 -1.430 H12 LFJ 33 LFJ H13 H13 H 0 1 N N N -38.166 21.883 83.197 -1.742 0.510 1.581 H13 LFJ 34 LFJ H14 H14 H 0 1 N N N -38.269 20.953 84.731 -0.041 0.693 1.095 H14 LFJ 35 LFJ H15 H15 H 0 1 N N N -37.058 23.601 84.491 -0.768 2.155 -0.723 H15 LFJ 36 LFJ H16 H16 H 0 1 N N N -42.253 20.388 78.385 6.627 0.573 0.608 H16 LFJ 37 # # 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 LFJ O4 C12 SING N N 1 LFJ O4 C13 SING N N 2 LFJ C12 O3 SING N N 3 LFJ C14 C13 DOUB Y N 4 LFJ C14 C15 SING Y N 5 LFJ C13 C11 SING Y N 6 LFJ O3 C11 SING N N 7 LFJ C15 C9 DOUB Y N 8 LFJ C11 C10 DOUB Y N 9 LFJ C9 C10 SING Y N 10 LFJ C9 C1 SING N N 11 LFJ C1 O1 DOUB N N 12 LFJ C1 N1 SING N N 13 LFJ N1 C8 SING N N 14 LFJ N1 C2 SING N N 15 LFJ C8 C7 SING N N 16 LFJ C2 C3 SING N N 17 LFJ C3 C4 DOUB N N 18 LFJ C7 N2 SING N N 19 LFJ C4 N2 SING N N 20 LFJ N2 C5 SING N N 21 LFJ O2 C5 DOUB N N 22 LFJ C5 C6 SING N N 23 LFJ C4 H1 SING N N 24 LFJ C6 H2 SING N N 25 LFJ C6 H3 SING N N 26 LFJ C6 H4 SING N N 27 LFJ C7 H5 SING N N 28 LFJ C7 H6 SING N N 29 LFJ C8 H7 SING N N 30 LFJ C8 H8 SING N N 31 LFJ C10 H9 SING N N 32 LFJ C15 H10 SING N N 33 LFJ C12 H11 SING N N 34 LFJ C14 H12 SING N N 35 LFJ C2 H13 SING N N 36 LFJ C2 H14 SING N N 37 LFJ C3 H15 SING N N 38 LFJ C12 H16 SING N N 39 # # 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 LFJ SMILES ACDLabs 12.01 "N1(CCN(C=CC1)C(C)=O)C(=O)c2cc3c(cc2)OCO3" LFJ InChI InChI 1.03 "InChI=1S/C15H16N2O4/c1-11(18)16-5-2-6-17(8-7-16)15(19)12-3-4-13-14(9-12)21-10-20-13/h2-5,9H,6-8,10H2,1H3" LFJ InChIKey InChI 1.03 BVVWUNAJSHTQLD-UHFFFAOYSA-N LFJ SMILES_CANONICAL CACTVS 3.385 "CC(=O)N1CCN(CC=C1)C(=O)c2ccc3OCOc3c2" LFJ SMILES CACTVS 3.385 "CC(=O)N1CCN(CC=C1)C(=O)c2ccc3OCOc3c2" LFJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)N1CCN(CC=C1)C(=O)c2ccc3c(c2)OCO3" LFJ SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)N1CCN(CC=C1)C(=O)c2ccc3c(c2)OCO3" # # 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 LFJ "SYSTEMATIC NAME" ACDLabs 12.01 "1-[4-(2H-1,3-benzodioxole-5-carbonyl)-2,3,4,5-tetrahydro-1H-1,4-diazepin-1-yl]ethan-1-one" LFJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[4-(1,3-benzodioxol-5-ylcarbonyl)-3,5-dihydro-2~{H}-1,4-diazepin-1-yl]ethanone" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LFJ "Create component" 2019-02-22 RCSB LFJ "Initial release" 2019-05-08 RCSB ##