data_4FL # _chem_comp.id 4FL _chem_comp.name "4-(1H-imidazol-2-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 4FL _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 4YPZ _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 4FL C4 C1 C 0 1 Y N N -21.762 40.305 -8.611 1.179 1.208 -0.000 C4 4FL 1 4FL C7 C2 C 0 1 Y N N -20.535 41.940 -7.314 1.163 -1.193 0.000 C7 4FL 2 4FL C5 C3 C 0 1 Y N N -22.876 40.576 -7.812 2.558 1.153 -0.000 C5 4FL 3 4FL C6 C4 C 0 1 Y N N -21.696 42.148 -6.567 2.542 -1.156 0.000 C6 4FL 4 4FL C1 C5 C 0 1 Y N N -17.969 39.800 -10.580 -3.125 -0.627 -0.000 C1 4FL 5 4FL C C6 C 0 1 Y N N -17.327 40.837 -9.905 -3.073 0.721 0.000 C 4FL 6 4FL C3 C7 C 0 1 Y N N -20.583 41.000 -8.344 0.452 0.013 -0.000 C3 4FL 7 4FL C2 C8 C 0 1 Y N N -19.374 40.752 -9.116 -1.027 0.023 -0.000 C2 4FL 8 4FL N2 N1 N 0 1 Y N N -22.859 41.480 -6.796 3.189 -0.006 0.000 N2 4FL 9 4FL N N2 N 0 1 Y N N -19.272 39.752 -10.073 -1.834 -1.077 -0.001 N 4FL 10 4FL N1 N3 N 0 1 Y N N -18.194 41.438 -8.991 -1.789 1.094 0.000 N1 4FL 11 4FL H1 H1 H 0 1 N N N -21.813 39.580 -9.410 0.670 2.160 0.004 H1 4FL 12 4FL H2 H2 H 0 1 N N N -19.629 42.489 -7.102 0.640 -2.138 0.001 H2 4FL 13 4FL H3 H3 H 0 1 N N N -23.794 40.042 -8.011 3.128 2.070 -0.000 H3 4FL 14 4FL H4 H4 H 0 1 N N N -21.670 42.875 -5.768 3.099 -2.081 0.001 H4 4FL 15 4FL H5 H5 H 0 1 N N N -17.546 39.162 -11.341 -4.017 -1.236 0.004 H5 4FL 16 4FL H6 H6 H 0 1 N N N -16.301 41.134 -10.067 -3.924 1.386 0.000 H6 4FL 17 4FL H7 H7 H 0 1 N N N -19.994 39.117 -10.348 -1.545 -2.004 -0.000 H7 4FL 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 4FL C1 N SING Y N 1 4FL C1 C DOUB Y N 2 4FL N C2 SING Y N 3 4FL C N1 SING Y N 4 4FL C2 N1 DOUB Y N 5 4FL C2 C3 SING N N 6 4FL C4 C3 DOUB Y N 7 4FL C4 C5 SING Y N 8 4FL C3 C7 SING Y N 9 4FL C5 N2 DOUB Y N 10 4FL C7 C6 DOUB Y N 11 4FL N2 C6 SING Y N 12 4FL C4 H1 SING N N 13 4FL C7 H2 SING N N 14 4FL C5 H3 SING N N 15 4FL C6 H4 SING N N 16 4FL C1 H5 SING N N 17 4FL C H6 SING N N 18 4FL 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 4FL SMILES ACDLabs 12.01 "c1c(ccnc1)c2nccn2" 4FL InChI InChI 1.03 "InChI=1S/C8H7N3/c1-3-9-4-2-7(1)8-10-5-6-11-8/h1-6H,(H,10,11)" 4FL InChIKey InChI 1.03 QWZSAEUNIBEKIZ-UHFFFAOYSA-N 4FL SMILES_CANONICAL CACTVS 3.385 "[nH]1ccnc1c2ccncc2" 4FL SMILES CACTVS 3.385 "[nH]1ccnc1c2ccncc2" 4FL SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cnccc1c2[nH]ccn2" 4FL SMILES "OpenEye OEToolkits" 1.9.2 "c1cnccc1c2[nH]ccn2" # 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 4FL "SYSTEMATIC NAME" ACDLabs 12.01 "4-(1H-imidazol-2-yl)pyridine" 4FL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-(1H-imidazol-2-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 4FL "Create component" 2015-03-16 RCSB 4FL "Initial release" 2016-03-16 RCSB #