data_LDD # _chem_comp.id LDD _chem_comp.name "(azepan-1-yl)(4-methoxyphenyl)methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H19 N O2" _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 233.306 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LDD _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 5QOP _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 LDD N1 N1 N 0 1 N N N -39.322 19.119 81.469 -1.785 0.334 -0.641 N1 LDD 1 LDD C4 C1 C 0 1 Y N N -36.051 19.362 79.856 1.409 0.994 0.827 C4 LDD 2 LDD C5 C2 C 0 1 Y N N -36.936 18.840 80.803 0.608 0.683 -0.275 C5 LDD 3 LDD C6 C3 C 0 1 Y N N -36.397 18.306 81.974 1.125 -0.101 -1.310 C6 LDD 4 LDD C7 C4 C 0 1 Y N N -35.033 18.320 82.211 2.420 -0.564 -1.240 C7 LDD 5 LDD C8 C5 C 0 1 N N N -38.419 18.820 80.509 -0.779 1.181 -0.346 C8 LDD 6 LDD C10 C6 C 0 1 N N N -40.033 20.844 83.154 -3.735 0.675 0.799 C10 LDD 7 LDD C13 C7 C 0 1 N N N -41.408 19.998 80.397 -2.429 -2.059 -0.299 C13 LDD 8 LDD C1 C8 C 0 1 N N N -31.878 19.256 80.614 5.248 -0.355 1.080 C1 LDD 9 LDD C11 C9 C 0 1 N N N -40.485 21.721 82.003 -3.993 -0.744 1.087 C11 LDD 10 LDD C12 C10 C 0 1 N N N -41.703 21.202 81.263 -2.742 -1.613 1.108 C12 LDD 11 LDD C14 C11 C 0 1 N N N -40.735 18.858 81.150 -1.457 -1.068 -0.965 C14 LDD 12 LDD C2 C12 C 0 1 Y N N -34.166 18.845 81.259 3.213 -0.253 -0.142 C2 LDD 13 LDD C3 C13 C 0 1 Y N N -34.683 19.362 80.072 2.703 0.527 0.889 C3 LDD 14 LDD C9 C14 C 0 1 N N N -39.044 19.748 82.770 -3.141 0.836 -0.623 C9 LDD 15 LDD O1 O1 O 0 1 N N N -32.832 18.818 81.583 4.488 -0.712 -0.077 O1 LDD 16 LDD O2 O2 O 0 1 N N N -38.785 18.524 79.367 -1.015 2.356 -0.137 O2 LDD 17 LDD H1 H1 H 0 1 N N N -36.442 19.774 78.937 1.015 1.604 1.627 H1 LDD 18 LDD H2 H2 H 0 1 N N N -37.057 17.873 82.711 0.509 -0.344 -2.163 H2 LDD 19 LDD H3 H3 H 0 1 N N N -34.642 17.923 83.136 2.819 -1.170 -2.040 H3 LDD 20 LDD H4 H4 H 0 1 N N N -39.556 21.487 83.908 -4.669 1.233 0.864 H4 LDD 21 LDD H5 H5 H 0 1 N N N -40.922 20.366 83.590 -3.029 1.067 1.531 H5 LDD 22 LDD H6 H6 H 0 1 N N N -40.745 20.313 79.577 -1.973 -3.049 -0.271 H6 LDD 23 LDD H7 H7 H 0 1 N N N -42.356 19.628 79.980 -3.352 -2.105 -0.877 H7 LDD 24 LDD H8 H8 H 0 1 N N N -30.864 19.170 81.032 5.323 0.731 1.144 H8 LDD 25 LDD H9 H9 H 0 1 N N N -31.957 18.630 79.713 4.753 -0.738 1.972 H9 LDD 26 LDD H10 H10 H 0 1 N N N -32.078 20.305 80.351 6.247 -0.785 1.006 H10 LDD 27 LDD H11 H11 H 0 1 N N N -39.655 21.803 81.286 -4.476 -0.817 2.062 H11 LDD 28 LDD H12 H12 H 0 1 N N N -40.724 22.718 82.403 -4.678 -1.131 0.333 H12 LDD 29 LDD H13 H13 H 0 1 N N N -42.091 22.007 80.622 -2.917 -2.486 1.736 H13 LDD 30 LDD H14 H14 H 0 1 N N N -42.468 20.921 82.002 -1.901 -1.043 1.504 H14 LDD 31 LDD H15 H15 H 0 1 N N N -41.280 18.693 82.091 -1.501 -1.202 -2.046 H15 LDD 32 LDD H16 H16 H 0 1 N N N -40.790 17.951 80.530 -0.444 -1.282 -0.624 H16 LDD 33 LDD H17 H17 H 0 1 N N N -34.017 19.762 79.322 3.323 0.767 1.741 H17 LDD 34 LDD H18 H18 H 0 1 N N N -39.074 18.968 83.545 -3.142 1.890 -0.900 H18 LDD 35 LDD H19 H19 H 0 1 N N N -38.037 20.189 82.733 -3.746 0.273 -1.334 H19 LDD 36 # # 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 LDD O2 C8 DOUB N N 1 LDD C4 C3 DOUB Y N 2 LDD C4 C5 SING Y N 3 LDD C3 C2 SING Y N 4 LDD C13 C14 SING N N 5 LDD C13 C12 SING N N 6 LDD C8 C5 SING N N 7 LDD C8 N1 SING N N 8 LDD C1 O1 SING N N 9 LDD C5 C6 DOUB Y N 10 LDD C14 N1 SING N N 11 LDD C2 O1 SING N N 12 LDD C2 C7 DOUB Y N 13 LDD C12 C11 SING N N 14 LDD N1 C9 SING N N 15 LDD C6 C7 SING Y N 16 LDD C11 C10 SING N N 17 LDD C9 C10 SING N N 18 LDD C4 H1 SING N N 19 LDD C6 H2 SING N N 20 LDD C7 H3 SING N N 21 LDD C10 H4 SING N N 22 LDD C10 H5 SING N N 23 LDD C13 H6 SING N N 24 LDD C13 H7 SING N N 25 LDD C1 H8 SING N N 26 LDD C1 H9 SING N N 27 LDD C1 H10 SING N N 28 LDD C11 H11 SING N N 29 LDD C11 H12 SING N N 30 LDD C12 H13 SING N N 31 LDD C12 H14 SING N N 32 LDD C14 H15 SING N N 33 LDD C14 H16 SING N N 34 LDD C3 H17 SING N N 35 LDD C9 H18 SING N N 36 LDD C9 H19 SING N N 37 # # 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 LDD SMILES ACDLabs 12.01 "N1(CCCCCC1)C(c2ccc(cc2)OC)=O" LDD InChI InChI 1.03 "InChI=1S/C14H19NO2/c1-17-13-8-6-12(7-9-13)14(16)15-10-4-2-3-5-11-15/h6-9H,2-5,10-11H2,1H3" LDD InChIKey InChI 1.03 OOKCGNCOULVMQS-UHFFFAOYSA-N LDD SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1)C(=O)N2CCCCCC2" LDD SMILES CACTVS 3.385 "COc1ccc(cc1)C(=O)N2CCCCCC2" LDD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1)C(=O)N2CCCCCC2" LDD SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1)C(=O)N2CCCCCC2" # # 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 LDD "SYSTEMATIC NAME" ACDLabs 12.01 "(azepan-1-yl)(4-methoxyphenyl)methanone" LDD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "azepan-1-yl-(4-methoxyphenyl)methanone" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LDD "Create component" 2019-02-22 RCSB LDD "Initial release" 2019-05-08 RCSB ##