data_UV1 # _chem_comp.id UV1 _chem_comp.name "6-methoxy-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H13 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-06-02 _chem_comp.pdbx_modified_date 2020-06-12 _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 191.226 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UV1 _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 5RK1 _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 UV1 C4 C1 C 0 1 Y N N -18.237 10.745 24.237 -0.174 2.224 -0.094 C4 UV1 1 UV1 C5 C2 C 0 1 Y N N -18.596 12.044 24.700 0.444 1.035 0.263 C5 UV1 2 UV1 C6 C3 C 0 1 N N N -19.777 12.882 26.696 2.562 0.050 -0.103 C6 UV1 3 UV1 C7 C4 C 0 1 N N N -18.474 13.445 27.187 1.927 -0.875 -1.104 C7 UV1 4 UV1 C8 C5 C 0 1 N N N -18.175 14.709 26.386 1.169 -1.996 -0.393 C8 UV1 5 UV1 C10 C6 C 0 1 Y N N -17.849 13.153 24.365 -0.298 -0.132 0.369 C10 UV1 6 UV1 N N1 N 0 1 N N N -19.706 12.096 25.531 1.824 0.996 0.505 N UV1 7 UV1 C C7 C 0 1 N N N -14.803 13.878 22.378 -3.786 -1.153 -0.087 C UV1 8 UV1 O O1 O 0 1 N N N -15.938 14.050 23.251 -2.389 -1.251 0.199 O UV1 9 UV1 C1 C8 C 0 1 Y N N -16.738 12.941 23.525 -1.659 -0.109 0.106 C1 UV1 10 UV1 C2 C9 C 0 1 Y N N -16.436 11.689 23.056 -2.274 1.083 -0.251 C2 UV1 11 UV1 C3 C10 C 0 1 Y N N -17.220 10.592 23.447 -1.533 2.246 -0.343 C3 UV1 12 UV1 C9 C11 C 0 1 N N N -18.096 14.533 24.873 0.376 -1.413 0.780 C9 UV1 13 UV1 O1 O2 O 0 1 N N N -20.859 13.044 27.259 3.742 -0.058 0.157 O1 UV1 14 UV1 H1 H1 H 0 1 N N N -18.814 9.885 24.545 0.406 3.132 -0.173 H1 UV1 15 UV1 H2 H2 H 0 1 N N N -17.670 12.710 27.038 1.233 -0.309 -1.726 H2 UV1 16 UV1 H3 H3 H 0 1 N N N -18.553 13.691 28.256 2.703 -1.309 -1.734 H3 UV1 17 UV1 H4 H4 H 0 1 N N N -17.209 15.106 26.730 0.483 -2.472 -1.094 H4 UV1 18 UV1 H5 H5 H 0 1 N N N -18.969 15.440 26.600 1.878 -2.735 -0.020 H5 UV1 19 UV1 H6 H6 H 0 1 N N N -20.502 11.542 25.288 2.240 1.641 1.099 H6 UV1 20 UV1 H7 H7 H 0 1 N N N -14.279 14.838 22.263 -3.924 -0.799 -1.108 H7 UV1 21 UV1 H8 H8 H 0 1 N N N -14.117 13.135 22.811 -4.249 -2.133 0.024 H8 UV1 22 UV1 H9 H9 H 0 1 N N N -15.147 13.529 21.393 -4.250 -0.452 0.607 H9 UV1 23 UV1 H10 H10 H 0 1 N N N -15.599 11.547 22.389 -3.335 1.103 -0.451 H10 UV1 24 UV1 H11 H11 H 0 1 N N N -16.972 9.605 23.084 -2.016 3.172 -0.617 H11 UV1 25 UV1 H12 H12 H 0 1 N N N -17.280 15.173 24.506 -0.379 -2.132 1.098 H12 UV1 26 UV1 H13 H13 H 0 1 N N N -19.051 14.877 24.448 1.053 -1.214 1.610 H13 UV1 27 # # 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 UV1 C O SING N N 1 UV1 C2 C3 DOUB Y N 2 UV1 C2 C1 SING Y N 3 UV1 O C1 SING N N 4 UV1 C3 C4 SING Y N 5 UV1 C1 C10 DOUB Y N 6 UV1 C4 C5 DOUB Y N 7 UV1 C10 C5 SING Y N 8 UV1 C10 C9 SING N N 9 UV1 C5 N SING N N 10 UV1 C9 C8 SING N N 11 UV1 N C6 SING N N 12 UV1 C8 C7 SING N N 13 UV1 C6 C7 SING N N 14 UV1 C6 O1 DOUB N N 15 UV1 C4 H1 SING N N 16 UV1 C7 H2 SING N N 17 UV1 C7 H3 SING N N 18 UV1 C8 H4 SING N N 19 UV1 C8 H5 SING N N 20 UV1 N H6 SING N N 21 UV1 C H7 SING N N 22 UV1 C H8 SING N N 23 UV1 C H9 SING N N 24 UV1 C2 H10 SING N N 25 UV1 C3 H11 SING N N 26 UV1 C9 H12 SING N N 27 UV1 C9 H13 SING N N 28 # # 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 UV1 SMILES ACDLabs 12.01 "c2c1NC(CCCc1c(OC)cc2)=O" UV1 InChI InChI 1.03 "InChI=1S/C11H13NO2/c1-14-10-6-3-5-9-8(10)4-2-7-11(13)12-9/h3,5-6H,2,4,7H2,1H3,(H,12,13)" UV1 InChIKey InChI 1.03 NEMWEYAZCVDHEF-UHFFFAOYSA-N UV1 SMILES_CANONICAL CACTVS 3.385 "COc1cccc2NC(=O)CCCc12" UV1 SMILES CACTVS 3.385 "COc1cccc2NC(=O)CCCc12" UV1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cccc2c1CCCC(=O)N2" UV1 SMILES "OpenEye OEToolkits" 2.0.7 "COc1cccc2c1CCCC(=O)N2" # # 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 UV1 "SYSTEMATIC NAME" ACDLabs 12.01 "6-methoxy-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one" UV1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-methoxy-1,3,4,5-tetrahydro-1-benzazepin-2-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site UV1 "Create component" 2020-06-02 RCSB UV1 "Initial release" 2020-06-17 RCSB ##