data_UGS # _chem_comp.id UGS _chem_comp.name "N-(4-methoxypyridin-2-yl)-2-(naphthalen-2-yl)acetamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H16 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-05-18 _chem_comp.pdbx_modified_date 2020-05-22 _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 292.332 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UGS _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 5RGY _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 UGS N1 N1 N 0 1 N N N 10.648 3.365 22.176 1.723 1.254 0.478 N1 UGS 1 UGS C4 C1 C 0 1 Y N N 10.121 2.068 22.141 2.763 0.401 0.111 C4 UGS 2 UGS C5 C2 C 0 1 N N N 11.223 4.026 23.203 0.448 0.922 0.195 C5 UGS 3 UGS C6 C3 C 0 1 N N N 11.894 5.328 22.819 -0.684 1.783 0.693 C6 UGS 4 UGS C7 C4 C 0 1 Y N N 11.119 6.534 23.299 -1.997 1.197 0.243 C7 UGS 5 UGS C8 C5 C 0 1 Y N N 10.031 6.996 22.566 -2.539 1.586 -0.981 C8 UGS 6 UGS C10 C6 C 0 1 Y N N 9.710 8.832 24.101 -4.412 0.144 -0.623 C10 UGS 7 UGS C13 C7 C 0 1 Y N N 10.498 10.205 26.405 -5.730 -1.703 0.974 C13 UGS 8 UGS C15 C8 C 0 1 Y N N 10.804 8.362 24.870 -3.859 -0.256 0.619 C15 UGS 9 UGS C17 C9 C 0 1 Y N N 10.354 1.112 23.138 4.063 0.698 0.497 C17 UGS 10 UGS O1 O1 O 0 1 N N N 11.220 3.628 24.357 0.211 -0.070 -0.462 O1 UGS 11 UGS N N2 N 0 1 Y N N 9.431 1.805 21.019 2.501 -0.686 -0.599 N UGS 12 UGS C3 C10 C 0 1 Y N N 8.982 0.553 20.849 3.453 -1.521 -0.968 C3 UGS 13 UGS C2 C11 C 0 1 Y N N 9.182 -0.471 21.757 4.769 -1.292 -0.626 C2 UGS 14 UGS C1 C12 C 0 1 Y N N 9.868 -0.169 22.925 5.090 -0.162 0.124 C1 UGS 15 UGS O O2 O 0 1 N N N 10.104 -1.012 23.980 6.375 0.096 0.479 O UGS 16 UGS C C13 C 0 1 N N N 9.641 -2.362 23.890 7.366 -0.839 0.048 C UGS 17 UGS C16 C14 C 0 1 Y N N 11.490 7.203 24.439 -2.634 0.293 1.036 C16 UGS 18 UGS C9 C15 C 0 1 Y N N 9.341 8.109 22.944 -3.723 1.076 -1.417 C9 UGS 19 UGS C14 C16 C 0 1 Y N N 11.173 9.075 26.039 -4.546 -1.192 1.410 C14 UGS 20 UGS C12 C17 C 0 1 Y N N 9.433 10.668 25.648 -6.274 -1.310 -0.248 C12 UGS 21 UGS C11 C18 C 0 1 Y N N 9.037 10.005 24.520 -5.637 -0.405 -1.040 C11 UGS 22 UGS H1 H1 H 0 1 N N N 10.590 3.874 21.317 1.917 2.084 0.941 H1 UGS 23 UGS H2 H2 H 0 1 N N N 12.899 5.353 23.264 -0.658 1.823 1.782 H2 UGS 24 UGS H3 H3 H 0 1 N N N 11.977 5.374 21.723 -0.578 2.791 0.291 H3 UGS 25 UGS H4 H4 H 0 1 N N N 9.726 6.461 21.678 -2.011 2.303 -1.592 H4 UGS 26 UGS H5 H5 H 0 1 N N N 10.797 10.743 27.293 -6.256 -2.423 1.583 H5 UGS 27 UGS H6 H6 H 0 1 N N N 10.893 1.364 24.040 4.273 1.583 1.079 H6 UGS 28 UGS H7 H7 H 0 1 N N N 8.430 0.330 19.948 3.198 -2.398 -1.546 H7 UGS 29 UGS H8 H8 H 0 1 N N N 8.818 -1.469 21.564 5.542 -1.981 -0.933 H8 UGS 30 UGS H9 H9 H 0 1 N N N 9.907 -2.904 24.810 7.368 -0.891 -1.041 H9 UGS 31 UGS H10 H10 H 0 1 N N N 8.548 -2.367 23.765 8.347 -0.515 0.397 H10 UGS 32 UGS H11 H11 H 0 1 N N N 10.111 -2.854 23.026 7.141 -1.823 0.459 H11 UGS 33 UGS H12 H12 H 0 1 N N N 12.324 6.836 25.019 -2.200 -0.002 1.980 H12 UGS 34 UGS H13 H13 H 0 1 N N N 8.502 8.443 22.352 -4.130 1.387 -2.367 H13 UGS 35 UGS H14 H14 H 0 1 N N N 11.994 8.722 26.645 -4.136 -1.506 2.359 H14 UGS 36 UGS H15 H15 H 0 1 N N N 8.910 11.563 25.953 -7.215 -1.730 -0.570 H15 UGS 37 UGS H16 H16 H 0 1 N N N 8.204 10.379 23.944 -6.071 -0.110 -1.984 H16 UGS 38 # # 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 UGS C3 N DOUB Y N 1 UGS C3 C2 SING Y N 2 UGS N C4 SING Y N 3 UGS C2 C1 DOUB Y N 4 UGS C4 N1 SING N N 5 UGS C4 C17 DOUB Y N 6 UGS N1 C5 SING N N 7 UGS C8 C9 DOUB Y N 8 UGS C8 C7 SING Y N 9 UGS C6 C5 SING N N 10 UGS C6 C7 SING N N 11 UGS C1 C17 SING Y N 12 UGS C1 O SING N N 13 UGS C9 C10 SING Y N 14 UGS C5 O1 DOUB N N 15 UGS C7 C16 DOUB Y N 16 UGS C O SING N N 17 UGS C10 C11 DOUB Y N 18 UGS C10 C15 SING Y N 19 UGS C16 C15 SING Y N 20 UGS C11 C12 SING Y N 21 UGS C15 C14 DOUB Y N 22 UGS C12 C13 DOUB Y N 23 UGS C14 C13 SING Y N 24 UGS N1 H1 SING N N 25 UGS C6 H2 SING N N 26 UGS C6 H3 SING N N 27 UGS C8 H4 SING N N 28 UGS C13 H5 SING N N 29 UGS C17 H6 SING N N 30 UGS C3 H7 SING N N 31 UGS C2 H8 SING N N 32 UGS C H9 SING N N 33 UGS C H10 SING N N 34 UGS C H11 SING N N 35 UGS C16 H12 SING N N 36 UGS C9 H13 SING N N 37 UGS C14 H14 SING N N 38 UGS C12 H15 SING N N 39 UGS C11 H16 SING N N 40 # # 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 UGS SMILES ACDLabs 12.01 "N(C(=O)Cc2cc1c(cccc1)cc2)c3cc(ccn3)OC" UGS InChI InChI 1.03 "InChI=1S/C18H16N2O2/c1-22-16-8-9-19-17(12-16)20-18(21)11-13-6-7-14-4-2-3-5-15(14)10-13/h2-10,12H,11H2,1H3,(H,19,20,21)" UGS InChIKey InChI 1.03 LGUXBXKDCLNCEH-UHFFFAOYSA-N UGS SMILES_CANONICAL CACTVS 3.385 "COc1ccnc(NC(=O)Cc2ccc3ccccc3c2)c1" UGS SMILES CACTVS 3.385 "COc1ccnc(NC(=O)Cc2ccc3ccccc3c2)c1" UGS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccnc(c1)NC(=O)Cc2ccc3ccccc3c2" UGS SMILES "OpenEye OEToolkits" 2.0.7 "COc1ccnc(c1)NC(=O)Cc2ccc3ccccc3c2" # # 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 UGS "SYSTEMATIC NAME" ACDLabs 12.01 "N-(4-methoxypyridin-2-yl)-2-(naphthalen-2-yl)acetamide" UGS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-(4-methoxypyridin-2-yl)-2-naphthalen-2-yl-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 UGS "Create component" 2020-05-18 RCSB UGS "Initial release" 2020-05-27 RCSB ##