data_231
# 
_chem_comp.id                                    231 
_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                     2007-05-03 
_chem_comp.pdbx_modified_date                    2017-03-10 
_chem_comp.pdbx_ambiguous_flag                   ? 
_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                     231 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "Corina V3.40" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
231 CAI  CAI  C 0 1 Y N N 24.962 60.203 -1.617 -3.033 0.715  0.002  CAI  231 1  
231 NAJ  NAJ  N 0 1 Y N N 23.677 60.557 -1.462 -3.083 -0.636 -0.001 NAJ  231 2  
231 CAK  CAK  C 0 1 Y N N 23.031 59.500 -0.895 -1.794 -1.092 -0.002 CAK  231 3  
231 NAH  NAH  N 0 1 Y N N 25.131 58.937 -1.163 -1.786 1.094  0.002  NAH  231 4  
231 CAG  CAG  C 0 1 Y N N 23.922 58.490 -0.722 -0.992 0.004  -0.001 CAG  231 5  
231 CAD  CAD  C 0 1 Y N N 23.644 57.222 -0.194 0.492  0.002  -0.002 CAD  231 6  
231 CAB  CAB  C 0 1 Y N N 22.346 56.893 0.214  1.193  1.207  -0.000 CAB  231 7  
231 CAF  CAF  C 0 1 Y N N 24.657 56.267 -0.063 1.190  -1.204 0.002  CAF  231 8  
231 CAE  CAE  C 0 1 Y N N 24.373 55.013 0.475  2.570  -1.200 0.002  CAE  231 9  
231 CAC  CAC  C 0 1 Y N N 23.079 54.689 0.890  3.260  -0.001 -0.002 CAC  231 10 
231 CAA  CAA  C 0 1 Y N N 22.070 55.638 0.755  2.573  1.199  -0.000 CAA  231 11 
231 HAI  HAI  H 0 1 N N N 25.737 60.827 -2.036 -3.889 1.374  -0.001 HAI  231 12 
231 HNAJ HNAJ H 0 0 N N N 23.269 61.434 -1.716 -3.885 -1.181 -0.001 HNAJ 231 13 
231 HAK  HAK  H 0 1 N N N 21.985 59.470 -0.628 -1.476 -2.125 -0.004 HAK  231 14 
231 HAB  HAB  H 0 1 N N N 21.552 57.617 0.109  0.657  2.144  0.001  HAB  231 15 
231 HAF  HAF  H 0 1 N N N 25.662 56.502 -0.380 0.652  -2.141 0.005  HAF  231 16 
231 HAE  HAE  H 0 1 N N N 25.163 54.283 0.572  3.112  -2.134 0.005  HAE  231 17 
231 HAC  HAC  H 0 1 N N N 22.865 53.717 1.309  4.340  -0.003 -0.001 HAC  231 18 
231 HAA  HAA  H 0 1 N N N 21.065 55.400 1.072  3.117  2.132  0.001  HAA  231 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 
231 CAI NAJ  SING Y N 1  
231 CAI NAH  DOUB Y N 2  
231 CAI HAI  SING N N 3  
231 NAJ CAK  SING Y N 4  
231 NAJ HNAJ SING N N 5  
231 CAK CAG  DOUB Y N 6  
231 CAK HAK  SING N N 7  
231 NAH CAG  SING Y N 8  
231 CAG CAD  SING Y N 9  
231 CAD CAB  DOUB Y N 10 
231 CAD CAF  SING Y N 11 
231 CAB CAA  SING Y N 12 
231 CAB HAB  SING N N 13 
231 CAF CAE  DOUB Y N 14 
231 CAF HAF  SING N N 15 
231 CAE CAC  SING Y N 16 
231 CAE HAE  SING N N 17 
231 CAC CAA  DOUB Y N 18 
231 CAC HAC  SING N N 19 
231 CAA HAA  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 
231 SMILES           ACDLabs              10.04 "n2c(c1ccccc1)cnc2"                                            
231 SMILES_CANONICAL CACTVS               3.341 "[nH]1cnc(c1)c2ccccc2"                                         
231 SMILES           CACTVS               3.341 "[nH]1cnc(c1)c2ccccc2"                                         
231 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2c[nH]cn2"                                         
231 SMILES           "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2c[nH]cn2"                                         
231 InChI            InChI                1.03  "InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-6-10-7-11-9/h1-7H,(H,10,11)" 
231 InChIKey         InChI                1.03  XHLKOHSAWQPOFO-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 
231 "SYSTEMATIC NAME" ACDLabs              10.04 4-phenyl-1H-imidazole 
231 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-phenyl-1H-imidazole 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
231 "Create component"     2007-05-03 PDBJ 
231 "Modify aromatic_flag" 2011-06-04 RCSB 
231 "Modify descriptor"    2011-06-04 RCSB 
231 "Initial release"      2017-03-15 RCSB 
# 
