data_3SQ
# 
_chem_comp.id                                    3SQ 
_chem_comp.name                                  "4-(4-fluorophenyl)-1H-imidazole" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H7 F N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-10-20 
_chem_comp.pdbx_modified_date                    2015-02-13 
_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                        162.164 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3SQ 
_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        4WPD 
_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 
3SQ C2  C1 C 0 1 Y N N 31.329 1.320 -6.332  -2.307 1.093  0.003  C2  3SQ 1  
3SQ C4  C2 C 0 1 Y N N 30.383 2.277 -6.667  -1.505 -0.004 0.002  C4  3SQ 2  
3SQ C5  C3 C 0 1 Y N N 31.421 2.813 -4.763  -3.547 -0.714 -0.008 C5  3SQ 3  
3SQ C6  C4 C 0 1 Y N N 29.448 2.303 -7.779  -0.021 -0.002 0.005  C6  3SQ 4  
3SQ C7  C5 C 0 1 Y N N 28.369 3.199 -7.756  0.679  -1.207 0.004  C7  3SQ 5  
3SQ C11 C6 C 0 1 Y N N 29.619 1.390 -8.808  0.677  1.204  0.002  C11 3SQ 6  
3SQ C10 C7 C 0 1 Y N N 28.695 1.386 -9.871  2.056  1.201  -0.001 C10 3SQ 7  
3SQ C9  C8 C 0 1 Y N N 27.643 2.288 -9.824  2.748  0.000  -0.002 C9  3SQ 8  
3SQ C8  C9 C 0 1 Y N N 27.459 3.192 -8.797  2.059  -1.201 0.006  C8  3SQ 9  
3SQ N1  N1 N 0 1 Y N N 31.995 1.645 -5.152  -3.596 0.636  -0.000 N1  3SQ 10 
3SQ N3  N2 N 0 1 Y N N 30.438 3.206 -5.638  -2.299 -1.093 -0.001 N3  3SQ 11 
3SQ F   F1 F 0 1 N N N 26.748 2.296 -10.821 4.099  0.002  -0.006 F   3SQ 12 
3SQ H1  H1 H 0 1 N N N 31.525 0.432 -6.914  -1.989 2.125  0.009  H1  3SQ 13 
3SQ H2  H2 H 0 1 N N N 31.702 3.363 -3.877  -4.403 -1.373 -0.013 H2  3SQ 14 
3SQ H3  H3 H 0 1 N N N 28.250 3.888 -6.933  0.142  -2.144 0.002  H3  3SQ 15 
3SQ H4  H4 H 0 1 N N N 30.445 0.695 -8.795  0.138  2.140  0.002  H4  3SQ 16 
3SQ H5  H5 H 0 1 N N N 28.803 0.700 -10.699 2.598  2.135  -0.008 H5  3SQ 17 
3SQ H6  H6 H 0 1 N N N 26.624 3.877 -8.806  2.602  -2.135 0.006  H6  3SQ 18 
3SQ H7  H7 H 0 1 N N N 32.726 1.136 -4.697  -4.398 1.181  0.003  H7  3SQ 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 
3SQ F   C9  SING N N 1  
3SQ C10 C9  DOUB Y N 2  
3SQ C10 C11 SING Y N 3  
3SQ C9  C8  SING Y N 4  
3SQ C11 C6  DOUB Y N 5  
3SQ C8  C7  DOUB Y N 6  
3SQ C6  C7  SING Y N 7  
3SQ C6  C4  SING N N 8  
3SQ C4  C2  DOUB Y N 9  
3SQ C4  N3  SING Y N 10 
3SQ C2  N1  SING Y N 11 
3SQ N3  C5  DOUB Y N 12 
3SQ N1  C5  SING Y N 13 
3SQ C2  H1  SING N N 14 
3SQ C5  H2  SING N N 15 
3SQ C7  H3  SING N N 16 
3SQ C11 H4  SING N N 17 
3SQ C10 H5  SING N N 18 
3SQ C8  H6  SING N N 19 
3SQ N1  H7  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 
3SQ SMILES           ACDLabs              12.01 "Fc2ccc(c1ncnc1)cc2"                                               
3SQ InChI            InChI                1.03  "InChI=1S/C9H7FN2/c10-8-3-1-7(2-4-8)9-5-11-6-12-9/h1-6H,(H,11,12)" 
3SQ InChIKey         InChI                1.03  QYDAFWKRBZYBOB-UHFFFAOYSA-N                                        
3SQ SMILES_CANONICAL CACTVS               3.385 "Fc1ccc(cc1)c2c[nH]cn2"                                            
3SQ SMILES           CACTVS               3.385 "Fc1ccc(cc1)c2c[nH]cn2"                                            
3SQ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1c2c[nH]cn2)F"                                            
3SQ SMILES           "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1c2c[nH]cn2)F"                                            
# 
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 
3SQ "SYSTEMATIC NAME" ACDLabs              12.01 "4-(4-fluorophenyl)-1H-imidazole" 
3SQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-(4-fluorophenyl)-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 
3SQ "Create component" 2014-10-20 RCSB 
3SQ "Initial release"  2015-02-18 RCSB 
# 
