data_PIM
# 
_chem_comp.id                                    PIM 
_chem_comp.name                                  4-PHENYL-1H-IMIDAZOLE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H8 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        144.173 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PIM 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1PHF 
_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 
PIM N1  N1  N 0 1 Y N N 48.728 45.931 12.942 -0.962 0.475  1.830  N1  PIM 1  
PIM C2  C2  C 0 1 Y N N 48.931 46.332 11.620 -0.545 0.269  3.099  C2  PIM 2  
PIM N3  N3  N 0 1 Y N N 47.843 46.277 11.022 0.626  -0.306 3.072  N3  PIM 3  
PIM C4  C4  C 0 1 Y N N 46.890 45.836 11.830 1.006  -0.490 1.803  C4  PIM 4  
PIM C5  C5  C 0 1 Y N N 47.433 45.582 13.040 0.020  -0.011 0.998  C5  PIM 5  
PIM C6  C6  C 0 1 Y N N 46.808 45.066 14.317 0.008  -0.005 -0.481 C6  PIM 6  
PIM C7  C7  C 0 1 Y N N 47.337 43.903 14.904 1.174  0.290  -1.189 C7  PIM 7  
PIM C8  C8  C 0 1 Y N N 46.815 43.473 16.154 1.157  0.294  -2.568 C8  PIM 8  
PIM C9  C9  C 0 1 Y N N 45.850 44.256 16.778 -0.011 0.005  -3.250 C9  PIM 9  
PIM C10 C10 C 0 1 Y N N 45.288 45.370 16.159 -1.170 -0.288 -2.553 C10 PIM 10 
PIM C11 C11 C 0 1 Y N N 45.860 45.789 14.951 -1.165 -0.301 -1.174 C11 PIM 11 
PIM HN1 HN1 H 0 1 N N N 49.406 45.898 13.702 -1.797 0.885  1.558  HN1 PIM 12 
PIM H2  H2  H 0 1 N N N 49.850 46.656 11.104 -1.092 0.537  3.990  H2  PIM 13 
PIM H4  H4  H 0 1 N N N 45.832 45.703 11.545 1.930  -0.943 1.475  H4  PIM 14 
PIM H7  H7  H 0 1 N N N 48.140 43.342 14.397 2.087  0.516  -0.658 H7  PIM 15 
PIM H8  H8  H 0 1 N N N 47.155 42.540 16.635 2.058  0.523  -3.118 H8  PIM 16 
PIM H9  H9  H 0 1 N N N 45.520 43.985 17.795 -0.020 0.010  -4.330 H9  PIM 17 
PIM H10 H10 H 0 1 N N N 44.428 45.897 16.605 -2.080 -0.512 -3.091 H10 PIM 18 
PIM H11 H11 H 0 1 N N N 45.548 46.734 14.475 -2.070 -0.532 -0.631 H11 PIM 19 
# 
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 
PIM N1  C2  SING Y N 1  
PIM N1  C5  SING Y N 2  
PIM N1  HN1 SING N N 3  
PIM C2  N3  DOUB Y N 4  
PIM C2  H2  SING N N 5  
PIM N3  C4  SING Y N 6  
PIM C4  C5  DOUB Y N 7  
PIM C4  H4  SING N N 8  
PIM C5  C6  SING N N 9  
PIM C6  C7  DOUB Y N 10 
PIM C6  C11 SING Y N 11 
PIM C7  C8  SING Y N 12 
PIM C7  H7  SING N N 13 
PIM C8  C9  DOUB Y N 14 
PIM C8  H8  SING N N 15 
PIM C9  C10 SING Y N 16 
PIM C9  H9  SING N N 17 
PIM C10 C11 DOUB Y N 18 
PIM C10 H10 SING N N 19 
PIM C11 H11 SING N N 20 
# 
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 
PIM SMILES           ACDLabs              10.04 n2cc(c1ccccc1)nc2                                                  
PIM InChI            InChI                1.02b InChI=1/C9H8N2/c1-2-4-8(5-3-1)9-6-10-7-11-9/h1-7H,(H,10,11)/f/h11H 
PIM InChIKey         InChI                1.02b XHLKOHSAWQPOFO-WXRBYKJCCV                                          
PIM SMILES_CANONICAL CACTVS               3.341 [nH]1cncc1c2ccccc2                                                 
PIM SMILES           CACTVS               3.341 [nH]1cncc1c2ccccc2                                                 
PIM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)c2cnc[nH]2                                               
PIM SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)c2cnc[nH]2                                               
# 
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 
PIM "SYSTEMATIC NAME" ACDLabs              10.04 5-phenyl-1H-imidazole 
PIM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-phenyl-3H-imidazole 
# 
