data_JPG
# 
_chem_comp.id                                    JPG 
_chem_comp.name                                  "1-(2-phenoxyphenyl)ethan-1-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H12 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-09-12 
_chem_comp.pdbx_modified_date                    2018-10-05 
_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                        212.244 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JPG 
_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        5QG6 
_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 
JPG C13  C1  C 0 1 Y N N -26.511 27.205 -9.740  3.627  0.104  1.195  C13  JPG 1  
JPG C15  C2  C 0 1 Y N N -28.061 26.997 -8.095  3.621  0.104  -1.202 C15  JPG 2  
JPG C01  C3  C 0 1 N N N -29.375 31.642 -10.648 -4.006 1.562  -0.002 C01  JPG 3  
JPG C02  C4  C 0 1 N N N -28.382 32.750 -10.285 -2.517 1.327  0.000  C02  JPG 4  
JPG O03  O1  O 0 1 N N N -28.645 33.879 -10.426 -1.755 2.270  0.001  O03  JPG 5  
JPG C04  C5  C 0 1 Y N N -27.024 32.322 -9.755  -1.991 -0.043 0.001  C04  JPG 6  
JPG C05  C6  C 0 1 Y N N -26.001 33.161 -9.965  -2.867 -1.134 -0.006 C05  JPG 7  
JPG C06  C7  C 0 1 Y N N -24.787 32.889 -9.555  -2.365 -2.417 -0.005 C06  JPG 8  
JPG C07  C8  C 0 1 Y N N -24.536 31.756 -8.877  -0.996 -2.633 0.003  C07  JPG 9  
JPG C08  C9  C 0 1 Y N N -25.488 30.937 -8.630  -0.119 -1.566 0.010  C08  JPG 10 
JPG C09  C10 C 0 1 Y N N -26.736 31.149 -9.080  -0.604 -0.267 0.003  C09  JPG 11 
JPG O10  O2  O 0 1 N N N -27.647 30.303 -8.773  0.256  0.781  0.004  O10  JPG 12 
JPG C11  C11 C 0 1 Y N N -27.465 29.065 -8.830  1.588  0.513  0.001  C11  JPG 13 
JPG C12  C12 C 0 1 Y N N -26.595 28.518 -9.665  2.273  0.377  1.201  C12  JPG 14 
JPG C14  C13 C 0 1 Y N N -27.230 26.444 -8.946  4.301  -0.032 -0.005 C14  JPG 15 
JPG C16  C14 C 0 1 Y N N -28.226 28.233 -8.039  2.267  0.376  -1.201 C16  JPG 16 
JPG H131 H1  H 0 0 N N N -25.846 26.751 -10.460 4.161  0.002  2.128  H131 JPG 17 
JPG H151 H2  H 0 0 N N N -28.620 26.363 -7.422  4.150  -0.002 -2.137 H151 JPG 18 
JPG H011 H3  H 0 0 N N N -30.302 32.092 -11.034 -4.525 0.604  -0.003 H011 JPG 19 
JPG H012 H4  H 0 0 N N N -28.934 30.993 -11.419 -4.286 2.127  0.887  H012 JPG 20 
JPG H013 H5  H 0 0 N N N -29.602 31.045 -9.752  -4.283 2.126  -0.893 H013 JPG 21 
JPG H051 H6  H 0 0 N N N -26.182 34.089 -10.488 -3.934 -0.971 -0.012 H051 JPG 22 
JPG H061 H7  H 0 0 N N N -23.983 33.579 -9.763  -3.041 -3.259 -0.010 H061 JPG 23 
JPG H071 H8  H 0 0 N N N -23.533 31.537 -8.541  -0.612 -3.642 0.004  H071 JPG 24 
JPG H081 H9  H 0 0 N N N -25.283 30.053 -8.045  0.946  -1.744 0.017  H081 JPG 25 
JPG H121 H10 H 0 0 N N N -25.961 29.141 -10.278 1.747  0.482  2.138  H121 JPG 26 
JPG H141 H11 H 0 0 N N N -27.137 25.369 -8.994  5.360  -0.244 -0.007 H141 JPG 27 
JPG H161 H12 H 0 0 N N N -28.965 28.650 -7.371  1.737  0.483  -2.136 H161 JPG 28 
# 
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 
JPG C01 C02  SING N N 1  
JPG O03 C02  DOUB N N 2  
JPG C02 C04  SING N N 3  
JPG C05 C04  DOUB Y N 4  
JPG C05 C06  SING Y N 5  
JPG C04 C09  SING Y N 6  
JPG C13 C12  DOUB Y N 7  
JPG C13 C14  SING Y N 8  
JPG C12 C11  SING Y N 9  
JPG C06 C07  DOUB Y N 10 
JPG C09 O10  SING N N 11 
JPG C09 C08  DOUB Y N 12 
JPG C14 C15  DOUB Y N 13 
JPG C07 C08  SING Y N 14 
JPG C11 O10  SING N N 15 
JPG C11 C16  DOUB Y N 16 
JPG C15 C16  SING Y N 17 
JPG C13 H131 SING N N 18 
JPG C15 H151 SING N N 19 
JPG C01 H011 SING N N 20 
JPG C01 H012 SING N N 21 
JPG C01 H013 SING N N 22 
JPG C05 H051 SING N N 23 
JPG C06 H061 SING N N 24 
JPG C07 H071 SING N N 25 
JPG C08 H081 SING N N 26 
JPG C12 H121 SING N N 27 
JPG C14 H141 SING N N 28 
JPG C16 H161 SING N N 29 
# 
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 
JPG SMILES           ACDLabs              12.01 "c2cc(Oc1c(C(C)=O)cccc1)ccc2"                                                
JPG InChI            InChI                1.03  "InChI=1S/C14H12O2/c1-11(15)13-9-5-6-10-14(13)16-12-7-3-2-4-8-12/h2-10H,1H3" 
JPG InChIKey         InChI                1.03  KPBCVVSDGJBODL-UHFFFAOYSA-N                                                  
JPG SMILES_CANONICAL CACTVS               3.385 "CC(=O)c1ccccc1Oc2ccccc2"                                                    
JPG SMILES           CACTVS               3.385 "CC(=O)c1ccccc1Oc2ccccc2"                                                    
JPG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)c1ccccc1Oc2ccccc2"                                                    
JPG SMILES           "OpenEye OEToolkits" 2.0.6 "CC(=O)c1ccccc1Oc2ccccc2"                                                    
# 
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 
JPG "SYSTEMATIC NAME" ACDLabs              12.01 "1-(2-phenoxyphenyl)ethan-1-one" 
JPG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-(2-phenoxyphenyl)ethanone"    
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JPG "Create component" 2018-09-12 RCSB 
JPG "Initial release"  2018-10-10 RCSB 
# 
