data_EJE # _chem_comp.id EJE _chem_comp.name "[4-[5-(7-fluoranylquinolin-4-yl)-1-methyl-imidazol-4-yl]-3,5-dimethyl-phenyl]methanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H21 F N4" _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 360.427 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EJE _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 6G2O _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 EJE C4 C1 C 0 1 Y N N -5.268 7.893 -24.228 -3.696 -1.319 -0.230 C4 EJE 1 EJE C5 C2 C 0 1 Y N N -6.219 7.709 -23.233 -3.567 -0.420 0.813 C5 EJE 2 EJE C6 C3 C 0 1 Y N N -5.875 7.350 -21.933 -2.653 0.610 0.732 C6 EJE 3 EJE C7 C4 C 0 1 N N N -5.680 8.277 -25.623 -4.701 -2.438 -0.137 C7 EJE 4 EJE C8 C5 C 0 1 Y N N -4.122 6.710 -20.263 -0.873 1.846 -0.500 C8 EJE 5 EJE C10 C6 C 0 1 Y N N -3.417 7.376 -19.286 0.390 1.871 0.071 C10 EJE 6 EJE C13 C7 C 0 1 N N N -2.726 6.687 -16.886 2.271 3.573 0.103 C13 EJE 7 EJE C17 C8 C 0 1 Y N N -3.182 11.094 -19.191 1.369 -0.321 2.969 C17 EJE 8 EJE C20 C9 C 0 1 Y N N -1.006 10.330 -19.144 2.488 -1.163 1.118 C20 EJE 9 EJE C21 C10 C 0 1 Y N N -1.427 8.971 -19.188 1.920 -0.171 0.281 C21 EJE 10 EJE C22 C11 C 0 1 Y N N -0.433 7.953 -19.190 2.236 -0.143 -1.081 C22 EJE 11 EJE C24 C12 C 0 1 Y N N 1.267 9.595 -19.073 3.653 -2.053 -0.775 C24 EJE 12 EJE C1 C13 C 0 1 Y N N -4.513 7.140 -21.630 -1.857 0.743 -0.406 C1 EJE 13 EJE C12 C14 C 0 1 Y N N -4.012 5.365 -18.583 0.029 3.745 -1.017 C12 EJE 14 EJE C14 C15 C 0 1 Y N N -2.840 8.737 -19.263 1.016 0.813 0.880 C14 EJE 15 EJE C16 C16 C 0 1 Y N N -3.701 9.812 -19.281 0.761 0.694 2.247 C16 EJE 16 EJE C18 C17 C 0 1 N N N -6.974 7.195 -20.911 -2.514 1.589 1.869 C18 EJE 17 EJE C2 C18 C 0 1 Y N N -3.529 7.289 -22.632 -1.991 -0.167 -1.455 C2 EJE 18 EJE C23 C19 C 0 1 Y N N 0.893 8.266 -19.097 3.091 -1.074 -1.593 C23 EJE 19 EJE C25 C20 C 0 1 Y N N 0.377 10.623 -19.086 3.365 -2.106 0.558 C25 EJE 20 EJE C27 C21 C 0 1 N N N -2.055 7.098 -22.373 -1.135 -0.030 -2.688 C27 EJE 21 EJE C3 C22 C 0 1 Y N N -3.934 7.680 -23.906 -2.909 -1.192 -1.361 C3 EJE 22 EJE F26 F1 F 0 1 N N N 2.594 9.879 -18.958 4.497 -2.963 -1.309 F26 EJE 23 EJE N11 N1 N 0 1 Y N N -4.475 5.443 -19.812 -1.041 3.011 -1.150 N11 EJE 24 EJE N15 N2 N 0 1 Y N N -1.890 11.384 -19.150 2.184 -1.189 2.420 N15 EJE 25 EJE N19 N3 N 0 1 N N N -4.805 9.323 -26.214 -4.068 -3.616 0.469 N19 EJE 26 EJE N9 N4 N 0 1 Y N N -3.346 6.474 -18.192 0.941 3.086 -0.271 N9 EJE 27 EJE H1 H1 H 0 1 N N N -7.262 7.849 -23.476 -4.185 -0.524 1.693 H1 EJE 28 EJE H2 H2 H 0 1 N N N -6.712 8.658 -25.593 -5.543 -2.120 0.478 H2 EJE 29 EJE H3 H3 H 0 1 N N N -5.638 7.382 -26.261 -5.057 -2.691 -1.136 H3 EJE 30 EJE H4 H4 H 0 1 N N N -2.849 5.785 -16.269 2.994 3.275 -0.656 H4 EJE 31 EJE H5 H5 H 0 1 N N N -1.654 6.896 -17.019 2.252 4.660 0.180 H5 EJE 32 EJE H6 H6 H 0 1 N N N -3.207 7.541 -16.387 2.557 3.146 1.064 H6 EJE 33 EJE H7 H7 H 0 1 N N N -3.881 11.916 -19.151 1.165 -0.398 4.027 H7 EJE 34 EJE H8 H8 H 0 1 N N N -0.731 6.918 -19.266 1.806 0.611 -1.723 H8 EJE 35 EJE H9 H9 H 0 1 N N N -4.150 4.501 -17.950 0.164 4.731 -1.438 H9 EJE 36 EJE H10 H10 H 0 1 N N N -4.767 9.658 -19.364 0.095 1.388 2.738 H10 EJE 37 EJE H11 H11 H 0 1 N N N -7.336 6.156 -20.916 -1.788 1.210 2.588 H11 EJE 38 EJE H12 H12 H 0 1 N N N -6.584 7.442 -19.913 -2.175 2.550 1.482 H12 EJE 39 EJE H13 H13 H 0 1 N N N -7.803 7.874 -21.159 -3.480 1.715 2.359 H13 EJE 40 EJE H14 H14 H 0 1 N N N 1.638 7.486 -19.043 3.335 -1.053 -2.645 H14 EJE 41 EJE H15 H15 H 0 1 N N N 0.720 11.646 -19.053 3.809 -2.870 1.179 H15 EJE 42 EJE H16 H16 H 0 1 N N N -1.612 8.052 -22.050 -0.174 -0.516 -2.519 H16 EJE 43 EJE H17 H17 H 0 1 N N N -1.916 6.343 -21.585 -1.637 -0.500 -3.533 H17 EJE 44 EJE H18 H18 H 0 1 N N N -1.562 6.759 -23.296 -0.974 1.027 -2.903 H18 EJE 45 EJE H19 H19 H 0 1 N N N -3.184 7.823 -24.670 -3.014 -1.897 -2.173 H19 EJE 46 EJE H20 H20 H 0 1 N N N -5.121 9.540 -27.137 -4.722 -4.381 0.543 H20 EJE 47 EJE H21 H21 H 0 1 N N N -4.840 10.146 -25.647 -3.246 -3.892 -0.048 H21 EJE 48 # # 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 EJE N19 C7 SING N N 1 EJE C7 C4 SING N N 2 EJE C4 C3 DOUB Y N 3 EJE C4 C5 SING Y N 4 EJE C3 C2 SING Y N 5 EJE C5 C6 DOUB Y N 6 EJE C2 C27 SING N N 7 EJE C2 C1 DOUB Y N 8 EJE C6 C1 SING Y N 9 EJE C6 C18 SING N N 10 EJE C1 C8 SING N N 11 EJE C8 N11 SING Y N 12 EJE C8 C10 DOUB Y N 13 EJE N11 C12 DOUB Y N 14 EJE C10 C14 SING N N 15 EJE C10 N9 SING Y N 16 EJE C16 C14 DOUB Y N 17 EJE C16 C17 SING Y N 18 EJE C14 C21 SING Y N 19 EJE C17 N15 DOUB Y N 20 EJE C22 C21 DOUB Y N 21 EJE C22 C23 SING Y N 22 EJE C21 C20 SING Y N 23 EJE N15 C20 SING Y N 24 EJE C20 C25 DOUB Y N 25 EJE C23 C24 DOUB Y N 26 EJE C25 C24 SING Y N 27 EJE C24 F26 SING N N 28 EJE C12 N9 SING Y N 29 EJE N9 C13 SING N N 30 EJE C5 H1 SING N N 31 EJE C7 H2 SING N N 32 EJE C7 H3 SING N N 33 EJE C13 H4 SING N N 34 EJE C13 H5 SING N N 35 EJE C13 H6 SING N N 36 EJE C17 H7 SING N N 37 EJE C22 H8 SING N N 38 EJE C12 H9 SING N N 39 EJE C16 H10 SING N N 40 EJE C18 H11 SING N N 41 EJE C18 H12 SING N N 42 EJE C18 H13 SING N N 43 EJE C23 H14 SING N N 44 EJE C25 H15 SING N N 45 EJE C27 H16 SING N N 46 EJE C27 H17 SING N N 47 EJE C27 H18 SING N N 48 EJE C3 H19 SING N N 49 EJE N19 H20 SING N N 50 EJE N19 H21 SING N N 51 # # 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 EJE InChI InChI 1.03 "InChI=1S/C22H21FN4/c1-13-8-15(11-24)9-14(2)20(13)21-22(27(3)12-26-21)18-6-7-25-19-10-16(23)4-5-17(18)19/h4-10,12H,11,24H2,1-3H3" EJE InChIKey InChI 1.03 WOAOENGFAAUUGT-UHFFFAOYSA-N EJE SMILES_CANONICAL CACTVS 3.385 "Cn1cnc(c1c2ccnc3cc(F)ccc23)c4c(C)cc(CN)cc4C" EJE SMILES CACTVS 3.385 "Cn1cnc(c1c2ccnc3cc(F)ccc23)c4c(C)cc(CN)cc4C" EJE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(cc(c1c2c(n(cn2)C)c3ccnc4c3ccc(c4)F)C)CN" EJE SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(cc(c1c2c(n(cn2)C)c3ccnc4c3ccc(c4)F)C)CN" # _pdbx_chem_comp_identifier.comp_id EJE _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-[5-(7-fluoranylquinolin-4-yl)-1-methyl-imidazol-4-yl]-3,5-dimethyl-phenyl]methanamine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EJE "Create component" 2018-03-23 RCSB EJE "Initial release" 2019-06-26 RCSB ##