data_JG1 # _chem_comp.id JG1 _chem_comp.name "7-phenyl-1-[5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl]heptan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H21 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-12-03 _chem_comp.pdbx_modified_date 2011-11-04 _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 335.400 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JG1 _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 3PPM _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 JG1 N1 N1 N 0 1 Y N N 32.553 -38.913 7.659 6.880 0.948 0.002 N1 JG1 1 JG1 C2 C2 C 0 1 Y N N 33.395 -39.945 7.862 6.344 -0.267 0.000 C2 JG1 2 JG1 C3 C3 C 0 1 Y N N 32.948 -41.090 8.519 7.159 -1.400 -0.002 C3 JG1 3 JG1 C4 C4 C 0 1 Y N N 31.614 -41.147 8.928 8.534 -1.240 -0.002 C4 JG1 4 JG1 C5 C5 C 0 1 Y N N 30.762 -40.065 8.683 9.050 0.048 -0.000 C5 JG1 5 JG1 C6 C6 C 0 1 Y N N 31.282 -38.948 8.033 8.184 1.128 0.002 C6 JG1 6 JG1 C7 C7 C 0 1 Y N N 34.727 -39.884 7.447 4.874 -0.420 0.001 C7 JG1 7 JG1 N8 N8 N 0 1 Y N N 35.427 -38.900 6.857 4.209 -1.560 0.005 N8 JG1 8 JG1 N9 N9 N 0 1 Y N N 36.606 -39.261 6.673 2.946 -1.315 0.004 N9 JG1 9 JG1 C10 C10 C 0 1 Y N N 36.719 -40.527 7.076 2.755 -0.011 -0.000 C10 JG1 10 JG1 O11 O11 O 0 1 Y N N 35.549 -40.946 7.631 3.971 0.575 0.004 O11 JG1 11 JG1 C12 C12 C 0 1 N N N 37.970 -41.381 7.106 1.461 0.676 -0.003 C12 JG1 12 JG1 C13 C13 C 0 1 N N N 39.318 -40.748 6.725 0.184 -0.124 0.000 C13 JG1 13 JG1 O14 O14 O 0 1 N N N 37.883 -42.565 7.446 1.418 1.888 -0.007 O14 JG1 14 JG1 C15 C15 C 0 1 N N N 40.433 -41.767 6.525 -1.014 0.829 -0.003 C15 JG1 15 JG1 C16 C16 C 0 1 N N N 41.741 -41.035 6.199 -2.311 0.017 -0.000 C16 JG1 16 JG1 C17 C17 C 0 1 N N N 42.879 -42.010 5.894 -3.508 0.970 -0.004 C17 JG1 17 JG1 C18 C18 C 0 1 N N N 43.210 -42.979 7.022 -4.805 0.158 -0.001 C18 JG1 18 JG1 C19 C19 C 0 1 N N N 44.356 -43.887 6.565 -6.003 1.111 -0.004 C19 JG1 19 JG1 C20 C20 C 0 1 Y N N 44.742 -44.910 7.638 -7.280 0.311 -0.001 C20 JG1 20 JG1 C21 C21 C 0 1 Y N N 44.992 -46.228 7.271 -7.863 -0.065 -1.197 C21 JG1 21 JG1 C22 C22 C 0 1 Y N N 45.348 -47.169 8.233 -9.035 -0.798 -1.194 C22 JG1 22 JG1 C23 C23 C 0 1 Y N N 45.442 -46.796 9.569 -9.624 -1.155 0.004 C23 JG1 23 JG1 C24 C24 C 0 1 Y N N 45.183 -45.481 9.937 -9.040 -0.780 1.200 C24 JG1 24 JG1 C25 C25 C 0 1 Y N N 44.837 -44.538 8.972 -7.866 -0.051 1.197 C25 JG1 25 JG1 H3 H3 H 0 1 N N N 33.619 -41.915 8.708 6.722 -2.388 -0.003 H3 JG1 26 JG1 H4 H4 H 0 1 N N N 31.241 -42.026 9.433 9.190 -2.098 -0.004 H4 JG1 27 JG1 H5 H5 H 0 1 N N N 29.727 -40.095 8.990 10.119 0.206 -0.000 H5 JG1 28 JG1 H6 H6 H 0 1 N N N 30.642 -38.101 7.832 8.583 2.131 0.004 H6 JG1 29 JG1 H13 H13 H 0 1 N N N 39.184 -40.198 5.782 0.148 -0.755 -0.887 H13 JG1 30 JG1 H13A H13A H 0 0 N N N 39.618 -40.067 7.535 0.148 -0.748 0.893 H13A JG1 31 JG1 H15 H15 H 0 1 N N N 40.562 -42.356 7.445 -0.978 1.461 0.884 H15 JG1 32 JG1 H15A H15A H 0 0 N N N 40.171 -42.439 5.694 -0.978 1.454 -0.896 H15A JG1 33 JG1 H16 H16 H 0 1 N N N 41.578 -40.397 5.318 -2.346 -0.614 -0.888 H16 JG1 34 JG1 H16A H16A H 0 0 N N N 42.026 -40.421 7.066 -2.346 -0.608 0.892 H16A JG1 35 JG1 H17 H17 H 0 1 N N N 42.584 -42.605 5.017 -3.473 1.601 0.884 H17 JG1 36 JG1 H17A H17A H 0 0 N N N 43.782 -41.417 5.686 -3.473 1.595 -0.896 H17A JG1 37 JG1 H18 H18 H 0 1 N N N 43.515 -42.417 7.917 -4.841 -0.474 -0.888 H18 JG1 38 JG1 H18A H18A H 0 0 N N N 42.326 -43.588 7.261 -4.841 -0.467 0.892 H18A JG1 39 JG1 H19 H19 H 0 1 N N N 44.037 -44.428 5.662 -5.967 1.742 0.883 H19 JG1 40 JG1 H19A H19A H 0 0 N N N 45.233 -43.261 6.344 -5.967 1.735 -0.897 H19A JG1 41 JG1 H21 H21 H 0 1 N N N 44.910 -46.523 6.235 -7.403 0.215 -2.134 H21 JG1 42 JG1 H22 H22 H 0 1 N N N 45.551 -48.189 7.942 -9.491 -1.091 -2.129 H22 JG1 43 JG1 H23 H23 H 0 1 N N N 45.715 -47.525 10.318 -10.540 -1.728 0.006 H23 JG1 44 JG1 H24 H24 H 0 1 N N N 45.250 -45.189 10.975 -9.501 -1.059 2.136 H24 JG1 45 JG1 H25 H25 H 0 1 N N N 44.642 -43.516 9.262 -7.409 0.239 2.131 H25 JG1 46 # 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 JG1 N1 C2 DOUB Y N 1 JG1 N1 C6 SING Y N 2 JG1 C7 C2 SING Y N 3 JG1 C2 C3 SING Y N 4 JG1 C3 C4 DOUB Y N 5 JG1 C3 H3 SING N N 6 JG1 C5 C4 SING Y N 7 JG1 C4 H4 SING N N 8 JG1 C6 C5 DOUB Y N 9 JG1 C5 H5 SING N N 10 JG1 C6 H6 SING N N 11 JG1 N8 C7 DOUB Y N 12 JG1 C7 O11 SING Y N 13 JG1 N9 N8 SING Y N 14 JG1 N9 C10 DOUB Y N 15 JG1 C10 C12 SING N N 16 JG1 C10 O11 SING Y N 17 JG1 C13 C12 SING N N 18 JG1 C12 O14 DOUB N N 19 JG1 C15 C13 SING N N 20 JG1 C13 H13 SING N N 21 JG1 C13 H13A SING N N 22 JG1 C16 C15 SING N N 23 JG1 C15 H15 SING N N 24 JG1 C15 H15A SING N N 25 JG1 C17 C16 SING N N 26 JG1 C16 H16 SING N N 27 JG1 C16 H16A SING N N 28 JG1 C17 C18 SING N N 29 JG1 C17 H17 SING N N 30 JG1 C17 H17A SING N N 31 JG1 C19 C18 SING N N 32 JG1 C18 H18 SING N N 33 JG1 C18 H18A SING N N 34 JG1 C19 C20 SING N N 35 JG1 C19 H19 SING N N 36 JG1 C19 H19A SING N N 37 JG1 C21 C20 DOUB Y N 38 JG1 C20 C25 SING Y N 39 JG1 C21 C22 SING Y N 40 JG1 C21 H21 SING N N 41 JG1 C22 C23 DOUB Y N 42 JG1 C22 H22 SING N N 43 JG1 C23 C24 SING Y N 44 JG1 C23 H23 SING N N 45 JG1 C25 C24 DOUB Y N 46 JG1 C24 H24 SING N N 47 JG1 C25 H25 SING N N 48 # 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 JG1 SMILES ACDLabs 12.01 "O=C(c1nnc(o1)c2ncccc2)CCCCCCc3ccccc3" JG1 SMILES_CANONICAL CACTVS 3.370 "O=C(CCCCCCc1ccccc1)c2oc(nn2)c3ccccn3" JG1 SMILES CACTVS 3.370 "O=C(CCCCCCc1ccccc1)c2oc(nn2)c3ccccn3" JG1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)CCCCCCC(=O)c2nnc(o2)c3ccccn3" JG1 SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)CCCCCCC(=O)c2nnc(o2)c3ccccn3" JG1 InChI InChI 1.03 "InChI=1S/C20H21N3O2/c24-18(14-7-2-1-4-10-16-11-5-3-6-12-16)20-23-22-19(25-20)17-13-8-9-15-21-17/h3,5-6,8-9,11-13,15H,1-2,4,7,10,14H2" JG1 InChIKey InChI 1.03 BYQFWIOGPFHXFV-UHFFFAOYSA-N # 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 JG1 "SYSTEMATIC NAME" ACDLabs 12.01 "7-phenyl-1-[5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl]heptan-1-one" JG1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "7-phenyl-1-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)heptan-1-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 JG1 "Create component" 2010-12-03 RCSB JG1 "Modify aromatic_flag" 2011-06-04 RCSB JG1 "Modify descriptor" 2011-06-04 RCSB #