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 #