data_4PG
# 
_chem_comp.id                                    4PG 
_chem_comp.name                                  1-[4-(2-oxo-2-phenylethyl)phenyl]guanidine 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H15 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-08-29 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        253.299 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4PG 
_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        2R2W 
_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 
4PG C1   C1   C 0 1 N N N 33.874 4.645  27.885 -5.291 0.072  0.310  C1   4PG 1  
4PG C2   C2   C 0 1 Y N N 31.933 5.977  28.441 -3.015 -0.373 -0.320 C2   4PG 2  
4PG C3   C3   C 0 1 Y N N 31.321 5.185  29.466 -2.440 0.327  0.732  C3   4PG 3  
4PG C7   C7   C 0 1 Y N N 31.176 6.999  27.813 -2.254 -0.686 -1.440 C7   4PG 4  
4PG C8   C8   C 0 1 N N N 27.736 6.641  29.702 1.085  0.817  -0.526 C8   4PG 5  
4PG C9   C9   C 0 1 N N N 27.080 7.925  29.218 1.954  -0.269 0.054  C9   4PG 6  
4PG C10  C10  C 0 1 Y N N 27.147 9.239  30.001 3.415  -0.097 0.099  C10  4PG 7  
4PG C11  C11  C 0 1 Y N N 26.504 10.407 29.482 4.000  1.074  -0.391 C11  4PG 8  
4PG C12  C12  C 0 1 Y N N 26.554 11.640 30.192 5.370  1.227  -0.345 C12  4PG 9  
4PG C13  C13  C 0 1 Y N N 27.248 11.722 31.437 6.165  0.225  0.184  C13  4PG 10 
4PG C14  C14  C 0 1 Y N N 27.890 10.571 31.966 5.593  -0.937 0.670  C14  4PG 11 
4PG C15  C15  C 0 1 Y N N 27.841 9.335  31.256 4.224  -1.103 0.637  C15  4PG 12 
4PG N1   N1   N 0 1 N N N 33.244 5.769  28.074 -4.355 -0.767 -0.250 N1   4PG 13 
4PG N2   N2   N 0 1 N N N 35.106 4.749  27.564 -4.934 1.345  0.688  N2   4PG 14 
4PG N3   N3   N 0 1 N N N 33.376 3.469  28.004 -6.516 -0.339 0.478  N3   4PG 15 
4PG C4   C4   C 0 1 Y N N 29.976 5.416  29.851 -1.115 0.710  0.663  C4   4PG 16 
4PG C5   C5   C 0 1 Y N N 29.202 6.439  29.231 -0.360 0.398  -0.453 C5   4PG 17 
4PG C6   C6   C 0 1 Y N N 29.819 7.234  28.199 -0.930 -0.299 -1.503 C6   4PG 18 
4PG O1   O1   O 0 1 N N N 26.477 7.886  28.152 1.449  -1.283 0.485  O1   4PG 19 
4PG H3   H3   H 0 1 N N N 31.889 4.405  29.950 -3.028 0.572  1.604  H3   4PG 20 
4PG H7   H7   H 0 1 N N N 31.627 7.603  27.039 -2.699 -1.230 -2.260 H7   4PG 21 
4PG H81  1H8  H 0 1 N N N 27.737 6.660  30.802 1.225  1.737  0.042  H81  4PG 22 
4PG H82  2H8  H 0 1 N N N 27.154 5.812  29.273 1.362  0.987  -1.566 H82  4PG 23 
4PG H11  H11  H 0 1 N N N 25.975 10.353 28.542 3.382  1.857  -0.804 H11  4PG 24 
4PG H12  H12  H 0 1 N N N 26.066 12.515 29.788 5.824  2.132  -0.723 H12  4PG 25 
4PG H13  H13  H 0 1 N N N 27.285 12.657 31.975 7.237  0.351  0.216  H13  4PG 26 
4PG H14  H14  H 0 1 N N N 28.416 10.632 32.907 6.219  -1.715 1.081  H14  4PG 27 
4PG H15  H15  H 0 1 N N N 28.330 8.463  31.665 3.779  -2.009 1.022  H15  4PG 28 
4PG HN1  HN1  H 0 1 N N N 33.788 6.596  27.933 -4.624 -1.632 -0.597 HN1  4PG 29 
4PG HN21 1HN2 H 0 0 N N N 35.535 3.854  27.443 -5.549 1.887  1.207  HN21 4PG 30 
4PG HN22 2HN2 H 0 0 N N N 35.583 5.620  27.447 -4.068 1.701  0.436  HN22 4PG 31 
4PG HN3  HN3  H 0 1 N N N 32.409 3.499  28.257 -6.769 -1.236 0.208  HN3  4PG 32 
4PG H4   H4   H 0 1 N N N 29.532 4.808  30.625 -0.667 1.255  1.481  H4   4PG 33 
4PG H6   H6   H 0 1 N N N 29.252 8.014  27.713 -0.338 -0.542 -2.374 H6   4PG 34 
# 
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 
4PG N2  C1   SING N N 1  
4PG C7  C6   DOUB N N 2  
4PG C7  C2   SING Y N 3  
4PG C1  N3   DOUB Y N 4  
4PG C1  N1   SING N N 5  
4PG N1  C2   SING Y N 6  
4PG O1  C9   DOUB Y N 7  
4PG C6  C5   SING N N 8  
4PG C2  C3   DOUB N N 9  
4PG C9  C8   SING N N 10 
4PG C9  C10  SING N N 11 
4PG C5  C8   SING N N 12 
4PG C5  C4   DOUB Y N 13 
4PG C3  C4   SING Y N 14 
4PG C11 C10  DOUB Y N 15 
4PG C11 C12  SING N N 16 
4PG C10 C15  SING Y N 17 
4PG C12 C13  DOUB N N 18 
4PG C15 C14  DOUB Y N 19 
4PG C13 C14  SING N N 20 
4PG C3  H3   SING N N 21 
4PG C7  H7   SING Y N 22 
4PG C8  H81  SING N N 23 
4PG C8  H82  SING N N 24 
4PG C11 H11  SING N N 25 
4PG C12 H12  SING N N 26 
4PG C13 H13  SING N N 27 
4PG C14 H14  SING N N 28 
4PG C15 H15  SING N N 29 
4PG N1  HN1  SING N N 30 
4PG N2  HN21 SING N N 31 
4PG N2  HN22 SING Y N 32 
4PG N3  HN3  SING Y N 33 
4PG C4  H4   SING N N 34 
4PG C6  H6   SING N N 35 
# 
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 
4PG SMILES           ACDLabs              10.04 O=C(c1ccccc1)Cc2ccc(NC(=[N@H])N)cc2                                                                                      
4PG InChI            InChI                1.02b InChI=1/C15H15N3O/c16-15(17)18-13-8-6-11(7-9-13)10-14(19)12-4-2-1-3-5-12/h1-9H,10H2,(H4,16,17,18)/f/h16,18H,17H2/b16-15- 
4PG InChIKey         InChI                1.02b MERNPSIIBFTCAI-NZBYFTGNDW                                                                                                
4PG SMILES_CANONICAL CACTVS               3.341 NC(=N)Nc1ccc(CC(=O)c2ccccc2)cc1                                                                                          
4PG SMILES           CACTVS               3.341 NC(=N)Nc1ccc(CC(=O)c2ccccc2)cc1                                                                                          
4PG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [H]/N=C(/N)\Nc1ccc(cc1)CC(=O)c2ccccc2                                                                                    
4PG SMILES           "OpenEye OEToolkits" 1.5.0 [H]N=C(N)Nc1ccc(cc1)CC(=O)c2ccccc2                                                                                       
# 
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 
4PG "SYSTEMATIC NAME" ACDLabs              10.04 1-[4-(2-oxo-2-phenylethyl)phenyl]guanidine 
4PG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-(4-phenacylphenyl)guanidine              
# 
