data_18F
# 
_chem_comp.id                                    18F 
_chem_comp.name                                  1-benzyl-2-phenyl-1H-benzimidazole 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H16 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-03-26 
_chem_comp.pdbx_modified_date                    2013-05-17 
_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                        284.354 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     18F 
_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        4JV6 
_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 
18F CAR CAR C 0 1 Y N N 19.487 -16.742 16.256 -1.334 -2.256 -0.016 CAR 18F 1  
18F CAS CAS C 0 1 Y N N 20.030 -15.609 16.882 -1.487 -3.368 -0.823 CAS 18F 2  
18F CAT CAT C 0 1 Y N N 20.726 -14.625 16.192 -0.414 -4.208 -1.053 CAT 18F 3  
18F CAU CAU C 0 1 Y N N 20.922 -14.774 14.812 0.812  -3.937 -0.475 CAU 18F 4  
18F CAV CAV C 0 1 Y N N 20.373 -15.903 14.181 0.965  -2.825 0.333  CAV 18F 5  
18F CAQ CAQ C 0 1 Y N N 19.646 -16.879 14.880 -0.107 -1.981 0.557  CAQ 18F 6  
18F CAP CAP C 0 1 N N N 19.035 -18.133 14.178 0.060  -0.769 1.437  CAP 18F 7  
18F NAE NAE N 0 1 Y N N 19.215 -18.099 12.690 0.577  0.346  0.640  NAE 18F 8  
18F CAD CAD C 0 1 Y N N 20.296 -18.616 12.067 1.905  0.623  0.384  CAD 18F 9  
18F CAI CAI C 0 1 Y N N 21.445 -19.269 12.548 3.102  0.021  0.745  CAI 18F 10 
18F CAH CAH C 0 1 Y N N 22.440 -19.675 11.628 4.296  0.560  0.314  CAH 18F 11 
18F CAG CAG C 0 1 Y N N 22.236 -19.416 10.251 4.308  1.700  -0.477 CAG 18F 12 
18F CAF CAF C 0 1 Y N N 21.085 -18.751 9.790  3.140  2.308  -0.842 CAF 18F 13 
18F CAC CAC C 0 1 Y N N 20.104 -18.363 10.711 1.917  1.779  -0.418 CAC 18F 14 
18F NAB NAB N 0 1 Y N N 18.906 -17.679 10.555 0.627  2.145  -0.611 NAB 18F 15 
18F CAA CAA C 0 1 Y N N 18.378 -17.521 11.772 -0.167 1.304  0.005  CAA 18F 16 
18F CAJ CAJ C 0 1 Y N N 17.110 -16.991 12.037 -1.644 1.382  0.018  CAJ 18F 17 
18F CAK CAK C 0 1 Y N N 16.039 -17.597 11.365 -2.353 1.041  1.170  CAK 18F 18 
18F CAL CAL C 0 1 Y N N 14.713 -17.178 11.589 -3.731 1.116  1.176  CAL 18F 19 
18F CAM CAM C 0 1 Y N N 14.524 -16.186 12.556 -4.409 1.527  0.043  CAM 18F 20 
18F CAN CAN C 0 1 Y N N 15.579 -15.588 13.227 -3.712 1.867  -1.103 CAN 18F 21 
18F CAO CAO C 0 1 Y N N 16.891 -15.997 12.985 -2.333 1.802  -1.120 CAO 18F 22 
18F H1  H1  H 0 1 N N N 18.958 -17.490 16.829 -2.173 -1.600 0.163  H1  18F 23 
18F H2  H2  H 0 1 N N N 19.901 -15.497 17.948 -2.445 -3.580 -1.275 H2  18F 24 
18F H3  H3  H 0 1 N N N 21.110 -13.759 16.710 -0.533 -5.077 -1.683 H3  18F 25 
18F H4  H4  H 0 1 N N N 21.480 -14.041 14.249 1.651  -4.593 -0.654 H4  18F 26 
18F H5  H5  H 0 1 N N N 20.516 -16.024 13.117 1.923  -2.613 0.785  H5  18F 27 
18F H6  H6  H 0 1 N N N 17.959 -18.175 14.403 -0.905 -0.495 1.863  H6  18F 28 
18F H7  H7  H 0 1 N N N 19.527 -19.034 14.573 0.760  -0.997 2.241  H7  18F 29 
18F H8  H8  H 0 1 N N N 21.566 -19.458 13.604 3.099  -0.866 1.361  H8  18F 30 
18F H9  H9  H 0 1 N N N 23.336 -20.172 11.969 5.228  0.092  0.595  H9  18F 31 
18F H10 H10 H 0 1 N N N 22.981 -19.736 9.538  5.250  2.112  -0.808 H10 18F 32 
18F H11 H11 H 0 1 N N N 20.959 -18.542 8.738  3.162  3.195  -1.458 H11 18F 33 
18F H12 H12 H 0 1 N N N 16.234 -18.397 10.666 -1.825 0.718  2.056  H12 18F 34 
18F H13 H13 H 0 1 N N N 13.884 -17.602 11.041 -4.281 0.852  2.068  H13 18F 35 
18F H14 H14 H 0 1 N N N 13.517 -15.874 12.789 -5.487 1.584  0.052  H14 18F 36 
18F H15 H15 H 0 1 N N N 15.385 -14.801 13.941 -4.247 2.187  -1.984 H15 18F 37 
18F H16 H16 H 0 1 N N N 17.717 -15.552 13.521 -1.790 2.072  -2.013 H16 18F 38 
# 
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 
18F CAF CAG DOUB Y N 1  
18F CAF CAC SING Y N 2  
18F CAG CAH SING Y N 3  
18F NAB CAC SING Y N 4  
18F NAB CAA DOUB Y N 5  
18F CAC CAD DOUB Y N 6  
18F CAK CAL DOUB Y N 7  
18F CAK CAJ SING Y N 8  
18F CAL CAM SING Y N 9  
18F CAH CAI DOUB Y N 10 
18F CAA CAJ SING N N 11 
18F CAA NAE SING Y N 12 
18F CAJ CAO DOUB Y N 13 
18F CAD CAI SING Y N 14 
18F CAD NAE SING Y N 15 
18F CAM CAN DOUB Y N 16 
18F NAE CAP SING N N 17 
18F CAO CAN SING Y N 18 
18F CAP CAQ SING N N 19 
18F CAV CAU DOUB Y N 20 
18F CAV CAQ SING Y N 21 
18F CAU CAT SING Y N 22 
18F CAQ CAR DOUB Y N 23 
18F CAT CAS DOUB Y N 24 
18F CAR CAS SING Y N 25 
18F CAR H1  SING N N 26 
18F CAS H2  SING N N 27 
18F CAT H3  SING N N 28 
18F CAU H4  SING N N 29 
18F CAV H5  SING N N 30 
18F CAP H6  SING N N 31 
18F CAP H7  SING N N 32 
18F CAI H8  SING N N 33 
18F CAH H9  SING N N 34 
18F CAG H10 SING N N 35 
18F CAF H11 SING N N 36 
18F CAK H12 SING N N 37 
18F CAL H13 SING N N 38 
18F CAM H14 SING N N 39 
18F CAN H15 SING N N 40 
18F CAO H16 SING N N 41 
# 
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 
18F SMILES           ACDLabs              12.01 "n2c1ccccc1n(c2c3ccccc3)Cc4ccccc4"                                                                   
18F InChI            InChI                1.03  "InChI=1S/C20H16N2/c1-3-9-16(10-4-1)15-22-19-14-8-7-13-18(19)21-20(22)17-11-5-2-6-12-17/h1-14H,15H2" 
18F InChIKey         InChI                1.03  LCFXRSKBJWQHON-UHFFFAOYSA-N                                                                          
18F SMILES_CANONICAL CACTVS               3.370 "C(n1c2ccccc2nc1c3ccccc3)c4ccccc4"                                                                   
18F SMILES           CACTVS               3.370 "C(n1c2ccccc2nc1c3ccccc3)c4ccccc4"                                                                   
18F SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)Cn2c3ccccc3nc2c4ccccc4"                                                                   
18F SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)Cn2c3ccccc3nc2c4ccccc4"                                                                   
# 
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 
18F "SYSTEMATIC NAME" ACDLabs              12.01 1-benzyl-2-phenyl-1H-benzimidazole       
18F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-phenyl-1-(phenylmethyl)benzimidazole" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
18F "Create component" 2013-03-26 RCSB 
18F "Initial release"  2013-05-22 RCSB 
# 
