data_EH8 # _chem_comp.id EH8 _chem_comp.name "4-(3-methyl-5-phenyl-imidazol-4-yl)pyridine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H13 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-23 _chem_comp.pdbx_modified_date 2019-06-21 _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 235.284 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EH8 _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 6G2B _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 EH8 N1 N1 N 0 1 Y N N -3.439 7.217 -18.750 -1.526 -2.136 0.041 N1 EH8 1 EH8 N3 N2 N 0 1 Y N N -4.560 6.205 -20.379 0.568 -2.680 -0.098 N3 EH8 2 EH8 C4 C1 C 0 1 Y N N -4.169 7.456 -20.841 0.527 -1.335 -0.062 C4 EH8 3 EH8 C5 C2 C 0 1 Y N N -3.442 8.111 -19.869 -0.803 -0.965 0.025 C5 EH8 4 EH8 C6 C3 C 0 1 Y N N -4.528 7.877 -22.213 1.691 -0.420 -0.106 C6 EH8 5 EH8 C7 C4 C 0 1 Y N N -2.836 9.460 -19.850 -1.340 0.408 0.088 C7 EH8 6 EH8 C8 C5 C 0 1 Y N N -5.838 7.734 -22.681 2.890 -0.782 0.507 C8 EH8 7 EH8 C10 C6 C 0 1 Y N N -5.206 8.655 -24.808 3.867 1.291 -0.190 C10 EH8 8 EH8 C13 C7 C 0 1 N N N -2.839 7.427 -17.435 -2.984 -2.255 0.124 C13 EH8 9 EH8 C15 C8 C 0 1 Y N N -2.967 11.820 -20.220 -1.290 2.642 0.949 C15 EH8 10 EH8 C17 C9 C 0 1 Y N N -1.008 10.940 -19.437 -2.909 2.081 -0.600 C17 EH8 11 EH8 C2 C10 C 0 1 Y N N -4.105 6.111 -19.156 -0.645 -3.155 -0.040 C2 EH8 12 EH8 C9 C11 C 0 1 Y N N -6.170 8.122 -23.970 3.971 0.075 0.462 C9 EH8 13 EH8 C11 C12 C 0 1 Y N N -3.904 8.796 -24.356 2.682 1.653 -0.805 C11 EH8 14 EH8 C12 C13 C 0 1 Y N N -3.563 8.409 -23.070 1.594 0.805 -0.767 C12 EH8 15 EH8 C14 C14 C 0 1 Y N N -3.573 10.579 -20.250 -0.757 1.371 0.922 C14 EH8 16 EH8 N16 N3 N 0 1 Y N N -1.712 12.021 -19.800 -2.333 2.956 0.203 N16 EH8 17 EH8 C18 C15 C 0 1 Y N N -1.522 9.654 -19.439 -2.442 0.788 -0.690 C18 EH8 18 EH8 H1 H1 H 0 1 N N N -6.596 7.318 -22.034 2.972 -1.730 1.018 H1 EH8 19 EH8 H2 H2 H 0 1 N N N -5.468 8.960 -25.810 4.715 1.958 -0.222 H2 EH8 20 EH8 H3 H3 H 0 1 N N N -3.017 6.543 -16.805 -3.406 -2.261 -0.881 H3 EH8 21 EH8 H4 H4 H 0 1 N N N -1.756 7.585 -17.547 -3.245 -3.183 0.633 H4 EH8 22 EH8 H5 H5 H 0 1 N N N -3.292 8.311 -16.963 -3.386 -1.409 0.682 H5 EH8 23 EH8 H6 H6 H 0 1 N N N -3.537 12.675 -20.554 -0.852 3.391 1.592 H6 EH8 24 EH8 H7 H7 H 0 1 N N N 0.017 11.079 -19.126 -3.760 2.382 -1.193 H7 EH8 25 EH8 H8 H8 H 0 1 N N N -4.246 5.240 -18.534 -0.903 -4.204 -0.051 H8 EH8 26 EH8 H9 H9 H 0 1 N N N -7.185 8.008 -24.322 4.900 -0.204 0.937 H9 EH8 27 EH8 H10 H10 H 0 1 N N N -3.151 9.210 -25.010 2.606 2.603 -1.313 H10 EH8 28 EH8 H11 H11 H 0 1 N N N -2.544 8.520 -22.729 0.669 1.088 -1.248 H11 EH8 29 EH8 H12 H12 H 0 1 N N N -4.597 10.475 -20.576 0.096 1.122 1.536 H12 EH8 30 EH8 H13 H13 H 0 1 N N N -0.914 8.818 -19.127 -2.917 0.077 -1.350 H13 EH8 31 # # 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 EH8 C10 C11 DOUB Y N 1 EH8 C10 C9 SING Y N 2 EH8 C11 C12 SING Y N 3 EH8 C9 C8 DOUB Y N 4 EH8 C12 C6 DOUB Y N 5 EH8 C8 C6 SING Y N 6 EH8 C6 C4 SING N N 7 EH8 C4 N3 SING Y N 8 EH8 C4 C5 DOUB Y N 9 EH8 N3 C2 DOUB Y N 10 EH8 C14 C15 DOUB Y N 11 EH8 C14 C7 SING Y N 12 EH8 C15 N16 SING Y N 13 EH8 C5 C7 SING N N 14 EH8 C5 N1 SING Y N 15 EH8 C7 C18 DOUB Y N 16 EH8 N16 C17 DOUB Y N 17 EH8 C18 C17 SING Y N 18 EH8 C2 N1 SING Y N 19 EH8 N1 C13 SING N N 20 EH8 C8 H1 SING N N 21 EH8 C10 H2 SING N N 22 EH8 C13 H3 SING N N 23 EH8 C13 H4 SING N N 24 EH8 C13 H5 SING N N 25 EH8 C15 H6 SING N N 26 EH8 C17 H7 SING N N 27 EH8 C2 H8 SING N N 28 EH8 C9 H9 SING N N 29 EH8 C11 H10 SING N N 30 EH8 C12 H11 SING N N 31 EH8 C14 H12 SING N N 32 EH8 C18 H13 SING N N 33 # # 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 EH8 InChI InChI 1.03 "InChI=1S/C15H13N3/c1-18-11-17-14(12-5-3-2-4-6-12)15(18)13-7-9-16-10-8-13/h2-11H,1H3" EH8 InChIKey InChI 1.03 NSJCXUONRHOYTD-UHFFFAOYSA-N EH8 SMILES_CANONICAL CACTVS 3.385 "Cn1cnc(c2ccccc2)c1c3ccncc3" EH8 SMILES CACTVS 3.385 "Cn1cnc(c2ccccc2)c1c3ccncc3" EH8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1cnc(c1c2ccncc2)c3ccccc3" EH8 SMILES "OpenEye OEToolkits" 2.0.6 "Cn1cnc(c1c2ccncc2)c3ccccc3" # _pdbx_chem_comp_identifier.comp_id EH8 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "4-(3-methyl-5-phenyl-imidazol-4-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 EH8 "Create component" 2018-03-23 EBI EH8 "Initial release" 2019-06-26 RCSB ##