data_4F9 # _chem_comp.id 4F9 _chem_comp.name "4-(1H-imidazol-5-yl)pyridine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H7 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-16 _chem_comp.pdbx_modified_date 2016-03-11 _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 145.161 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4F9 _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 4YPY _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 4F9 C7 C1 C 0 1 Y N N -21.716 40.596 -8.399 1.192 1.205 -0.001 C7 4F9 1 4F9 C4 C2 C 0 1 Y N N -20.587 42.168 -6.955 1.171 -1.197 0.000 C4 4F9 2 4F9 C6 C3 C 0 1 Y N N -22.850 40.753 -7.598 2.570 1.146 -0.000 C6 4F9 3 4F9 C5 C4 C 0 1 Y N N -21.763 42.263 -6.210 2.549 -1.163 0.001 C5 4F9 4 4F9 C2 C5 C 0 1 Y N N -19.114 40.240 -9.858 -1.821 1.121 -0.002 C2 4F9 5 4F9 C C6 C 0 1 Y N N -17.329 41.583 -9.564 -3.117 -0.607 -0.001 C 4F9 6 4F9 C3 C7 C 0 1 Y N N -20.568 41.319 -8.064 0.462 0.010 -0.001 C3 4F9 7 4F9 C1 C8 C 0 1 Y N N -19.365 41.176 -8.850 -1.016 0.024 -0.001 C1 4F9 8 4F9 N2 N1 N 0 1 Y N N -22.893 41.568 -6.513 3.199 -0.014 0.001 N2 4F9 9 4F9 N N2 N 0 1 Y N N -18.247 42.020 -8.666 -1.850 -1.072 -0.001 N 4F9 10 4F9 N1 N3 N 0 1 Y N N -17.816 40.502 -10.306 -3.090 0.700 0.004 N1 4F9 11 4F9 H1 H1 H 0 1 N N N -21.726 39.935 -9.253 0.684 2.158 0.002 H1 4F9 12 4F9 H2 H2 H 0 1 N N N -19.712 42.738 -6.680 0.646 -2.141 0.001 H2 4F9 13 4F9 H3 H3 H 0 1 N N N -23.739 40.197 -7.856 3.142 2.062 -0.001 H3 4F9 14 4F9 H4 H4 H 0 1 N N N -21.777 42.919 -5.352 3.105 -2.089 0.003 H4 4F9 15 4F9 H5 H5 H 0 1 N N N -19.785 39.473 -10.216 -1.493 2.150 -0.002 H5 4F9 16 4F9 H6 H6 H 0 1 N N N -16.347 42.015 -9.690 -4.009 -1.215 -0.002 H6 4F9 17 4F9 H7 H7 H 0 1 N N N -18.153 42.774 -8.016 -1.578 -2.003 -0.004 H7 4F9 18 # 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 4F9 N1 C2 SING Y N 1 4F9 N1 C DOUB Y N 2 4F9 C2 C1 DOUB Y N 3 4F9 C N SING Y N 4 4F9 C1 N SING Y N 5 4F9 C1 C3 SING N N 6 4F9 C7 C3 DOUB Y N 7 4F9 C7 C6 SING Y N 8 4F9 C3 C4 SING Y N 9 4F9 C6 N2 DOUB Y N 10 4F9 C4 C5 DOUB Y N 11 4F9 N2 C5 SING Y N 12 4F9 C7 H1 SING N N 13 4F9 C4 H2 SING N N 14 4F9 C6 H3 SING N N 15 4F9 C5 H4 SING N N 16 4F9 C2 H5 SING N N 17 4F9 C H6 SING N N 18 4F9 N H7 SING N N 19 # 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 4F9 SMILES ACDLabs 12.01 "c1c(ccnc1)c2cncn2" 4F9 InChI InChI 1.03 "InChI=1S/C8H7N3/c1-3-9-4-2-7(1)8-5-10-6-11-8/h1-6H,(H,10,11)" 4F9 InChIKey InChI 1.03 AJQQGJNKKDEODG-UHFFFAOYSA-N 4F9 SMILES_CANONICAL CACTVS 3.385 "[nH]1cncc1c2ccncc2" 4F9 SMILES CACTVS 3.385 "[nH]1cncc1c2ccncc2" 4F9 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cnccc1c2cnc[nH]2" 4F9 SMILES "OpenEye OEToolkits" 1.9.2 "c1cnccc1c2cnc[nH]2" # 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 4F9 "SYSTEMATIC NAME" ACDLabs 12.01 "4-(1H-imidazol-5-yl)pyridine" 4F9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-(1H-imidazol-5-yl)pyridine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4F9 "Create component" 2015-03-16 RCSB 4F9 "Initial release" 2016-03-16 RCSB #