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 
# 
