data_6AQ # _chem_comp.id 6AQ _chem_comp.name "1-(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 2016-02-26 _chem_comp.pdbx_modified_date 2017-02-17 _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 162.164 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6AQ _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 5IFD _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 6AQ C10 C1 C 0 1 Y N N -28.367 -47.926 61.879 3.562 0.654 0.004 C10 6AQ 1 6AQ F01 F1 F 0 1 N N N -31.612 -41.105 62.562 -4.043 0.002 0.002 F01 6AQ 2 6AQ C02 C2 C 0 1 Y N N -31.032 -42.339 62.535 -2.691 0.002 0.001 C02 6AQ 3 6AQ C03 C3 C 0 1 Y N N -30.330 -42.785 63.643 -2.000 -1.197 0.002 C03 6AQ 4 6AQ C04 C4 C 0 1 Y N N -29.739 -44.037 63.632 -0.618 -1.199 0.000 C04 6AQ 5 6AQ C05 C5 C 0 1 Y N N -29.857 -44.849 62.510 0.076 0.003 -0.001 C05 6AQ 6 6AQ C06 C6 C 0 1 Y N N -30.562 -44.397 61.398 -0.619 1.204 -0.002 C06 6AQ 7 6AQ C07 C7 C 0 1 Y N N -31.152 -43.141 61.410 -2.000 1.202 -0.005 C07 6AQ 8 6AQ N08 N1 N 0 1 Y N N -29.287 -46.049 62.505 1.479 0.003 -0.002 N08 6AQ 9 6AQ C09 C8 C 0 1 Y N N -28.928 -46.739 61.435 2.294 1.106 0.004 C09 6AQ 10 6AQ N11 N2 N 0 1 Y N N -28.414 -47.896 63.201 3.529 -0.687 -0.002 N11 6AQ 11 6AQ C12 C9 C 0 1 Y N N -28.972 -46.755 63.580 2.287 -1.089 -0.001 C12 6AQ 12 6AQ H1 H1 H 0 1 N N N -27.969 -48.721 61.265 4.452 1.265 0.004 H1 6AQ 13 6AQ H2 H2 H 0 1 N N N -30.244 -42.155 64.516 -2.540 -2.132 0.003 H2 6AQ 14 6AQ H3 H3 H 0 1 N N N -29.187 -44.382 64.494 -0.079 -2.135 0.001 H3 6AQ 15 6AQ H4 H4 H 0 1 N N N -30.650 -45.025 60.524 -0.080 2.140 -0.007 H4 6AQ 16 6AQ H5 H5 H 0 1 N N N -31.701 -42.790 60.549 -2.542 2.137 -0.006 H5 6AQ 17 6AQ H6 H6 H 0 1 N N N -29.050 -46.434 60.406 1.979 2.139 0.009 H6 6AQ 18 6AQ H7 H7 H 0 1 N N N -29.142 -46.450 64.602 1.957 -2.117 -0.005 H7 6AQ 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 6AQ C06 C07 DOUB Y N 1 6AQ C06 C05 SING Y N 2 6AQ C07 C02 SING Y N 3 6AQ C09 C10 DOUB Y N 4 6AQ C09 N08 SING Y N 5 6AQ C10 N11 SING Y N 6 6AQ N08 C05 SING N N 7 6AQ N08 C12 SING Y N 8 6AQ C05 C04 DOUB Y N 9 6AQ C02 F01 SING N N 10 6AQ C02 C03 DOUB Y N 11 6AQ N11 C12 DOUB Y N 12 6AQ C04 C03 SING Y N 13 6AQ C10 H1 SING N N 14 6AQ C03 H2 SING N N 15 6AQ C04 H3 SING N N 16 6AQ C06 H4 SING N N 17 6AQ C07 H5 SING N N 18 6AQ C09 H6 SING N N 19 6AQ C12 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 6AQ SMILES ACDLabs 12.01 "c2ncn(c1ccc(F)cc1)c2" 6AQ InChI InChI 1.03 "InChI=1S/C9H7FN2/c10-8-1-3-9(4-2-8)12-6-5-11-7-12/h1-7H" 6AQ InChIKey InChI 1.03 KKKSMWMXKUAZHK-UHFFFAOYSA-N 6AQ SMILES_CANONICAL CACTVS 3.385 "Fc1ccc(cc1)n2ccnc2" 6AQ SMILES CACTVS 3.385 "Fc1ccc(cc1)n2ccnc2" 6AQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(ccc1n2ccnc2)F" 6AQ SMILES "OpenEye OEToolkits" 2.0.4 "c1cc(ccc1n2ccnc2)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 6AQ "SYSTEMATIC NAME" ACDLabs 12.01 "1-(4-fluorophenyl)-1H-imidazole" 6AQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "1-(4-fluorophenyl)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 6AQ "Create component" 2016-02-26 RCSB 6AQ "Initial release" 2017-02-22 RCSB #