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 #