data_4E8 # _chem_comp.id 4E8 _chem_comp.name "3-(3-fluorophenyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}propan-1-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H20 F N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N-2-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)ethyl-3-(3-fluorophenyl)propan-1-amine" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-10-21 _chem_comp.pdbx_modified_date 2020-06-17 _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 325.383 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4E8 _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 4V3X _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 4E8 N01 N01 N 0 1 Y N N 14.238 3.222 23.140 5.902 -2.993 -0.064 N01 4E8 1 4E8 C02 C02 C 0 1 Y N N 13.005 2.815 23.482 5.007 -2.070 0.154 C02 4E8 2 4E8 N03 N03 N 0 1 Y N N 12.638 1.929 22.562 5.563 -0.857 -0.109 N03 4E8 3 4E8 C04 C04 C 0 1 Y N N 13.525 1.729 21.573 6.858 -1.086 -0.503 C04 4E8 4 4E8 C05 C05 C 0 1 Y N N 14.543 2.593 21.959 7.046 -2.418 -0.467 C05 4E8 5 4E8 "C1'" "C1'" C 0 1 Y N N 3.492 4.831 27.575 -5.249 -0.755 -0.280 "C1'" 4E8 6 4E8 N11 N11 N 0 1 Y N N 11.199 0.256 21.811 5.618 1.479 -0.294 N11 4E8 7 4E8 C12 C12 C 0 1 Y N N 11.460 1.285 22.664 4.936 0.384 0.000 C12 4E8 8 4E8 N13 N13 N 0 1 Y N N 10.562 1.567 23.663 3.674 0.437 0.396 N13 4E8 9 4E8 C14 C14 C 0 1 Y N N 9.415 0.858 23.738 3.050 1.597 0.510 C14 4E8 10 4E8 C15 C15 C 0 1 Y N N 9.150 -0.181 22.862 3.734 2.766 0.209 C15 4E8 11 4E8 C16 C16 C 0 1 Y N N 10.068 -0.473 21.877 5.054 2.672 -0.202 C16 4E8 12 4E8 C17 C17 C 0 1 N N N 8.390 1.193 24.762 1.613 1.649 0.961 C17 4E8 13 4E8 C18 C18 C 0 1 N N N 8.096 2.698 24.629 0.761 0.761 0.052 C18 4E8 14 4E8 N19 N19 N 0 1 N N N 7.393 3.194 25.822 -0.640 0.811 0.491 N19 4E8 15 4E8 "C2'" "C2'" C 0 1 Y N N 3.864 5.936 28.341 -6.097 0.211 -0.787 "C2'" 4E8 16 4E8 C20 C20 C 0 1 N N N 6.057 2.526 25.907 -1.490 -0.032 -0.360 C20 4E8 17 4E8 C21 C21 C 0 1 N N N 5.237 3.047 27.097 -2.938 0.046 0.127 C21 4E8 18 4E8 C22 C22 C 0 1 N N N 4.530 4.308 26.615 -3.822 -0.832 -0.760 C22 4E8 19 4E8 "C3'" "C3'" C 0 1 Y N N 2.960 6.487 29.260 -7.408 0.281 -0.345 "C3'" 4E8 20 4E8 "C4'" "C4'" C 0 1 Y N N 1.663 5.924 29.405 -7.867 -0.616 0.604 "C4'" 4E8 21 4E8 "C5'" "C5'" C 0 1 Y N N 1.278 4.811 28.633 -7.016 -1.581 1.110 "C5'" 4E8 22 4E8 "C6'" "C6'" C 0 1 Y N N 2.204 4.273 27.715 -5.707 -1.647 0.672 "C6'" 4E8 23 4E8 "F7'" "F7'" F 0 1 N N N 3.390 7.562 29.974 -8.238 1.225 -0.840 "F7'" 4E8 24 4E8 H02 H02 H 0 1 N N N 12.427 3.142 24.334 3.993 -2.241 0.487 H02 4E8 25 4E8 H04 H04 H 0 1 N N N 13.464 1.077 20.715 7.585 -0.341 -0.788 H04 4E8 26 4E8 H05 H05 H 0 1 N N N 15.455 2.749 21.402 7.960 -2.936 -0.719 H05 4E8 27 4E8 H15 H15 H 0 1 N N N 8.238 -0.753 22.949 3.248 3.727 0.293 H15 4E8 28 4E8 H16 H16 H 0 1 N N N 9.885 -1.270 21.172 5.615 3.562 -0.444 H16 4E8 29 4E8 H17 H17 H 0 1 N N N 7.473 0.612 24.583 1.541 1.293 1.988 H17 4E8 30 4E8 H17A H17A H 0 0 N N N 8.775 0.971 25.768 1.252 2.676 0.907 H17A 4E8 31 4E8 H18 H18 H 0 1 N N N 9.045 3.243 24.515 0.832 1.118 -0.975 H18 4E8 32 4E8 H18A H18A H 0 0 N N N 7.467 2.867 23.742 1.122 -0.266 0.106 H18A 4E8 33 4E8 HN19 HN19 H 0 0 N N N 7.928 2.981 26.640 -0.724 0.547 1.461 HN19 4E8 34 4E8 "H2'" "H2'" H 0 1 N N N 4.848 6.367 28.226 -5.738 0.911 -1.527 "H2'" 4E8 35 4E8 H20 H20 H 0 1 N N N 5.501 2.721 24.978 -1.434 0.319 -1.391 H20 4E8 36 4E8 H20A H20A H 0 0 N N N 6.207 1.443 26.024 -1.144 -1.064 -0.309 H20A 4E8 37 4E8 H21 H21 H 0 1 N N N 4.499 2.293 27.409 -2.994 -0.305 1.158 H21 4E8 38 4E8 H21A H21A H 0 0 N N N 5.901 3.283 27.942 -3.283 1.079 0.076 H21A 4E8 39 4E8 H22 H22 H 0 1 N N N 4.035 4.084 25.658 -3.477 -1.864 -0.709 H22 4E8 40 4E8 H22A H22A H 0 0 N N N 5.286 5.092 26.462 -3.766 -0.481 -1.790 H22A 4E8 41 4E8 "H4'" "H4'" H 0 1 N N N 0.968 6.353 30.112 -8.888 -0.562 0.949 "H4'" 4E8 42 4E8 "H5'" "H5'" H 0 1 N N N 0.294 4.378 28.742 -7.374 -2.282 1.850 "H5'" 4E8 43 4E8 "H6'" "H6'" H 0 1 N N N 1.923 3.423 27.111 -5.043 -2.402 1.068 "H6'" 4E8 44 # # 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 4E8 N01 C02 DOUB Y N 1 4E8 N01 C05 SING Y N 2 4E8 C02 N03 SING Y N 3 4E8 N03 C04 SING Y N 4 4E8 N03 C12 SING N N 5 4E8 C04 C05 DOUB Y N 6 4E8 "C1'" "C2'" DOUB Y N 7 4E8 "C1'" C22 SING N N 8 4E8 "C1'" "C6'" SING Y N 9 4E8 N11 C12 DOUB Y N 10 4E8 N11 C16 SING Y N 11 4E8 C12 N13 SING Y N 12 4E8 N13 C14 DOUB Y N 13 4E8 C14 C15 SING Y N 14 4E8 C14 C17 SING N N 15 4E8 C15 C16 DOUB Y N 16 4E8 C17 C18 SING N N 17 4E8 C18 N19 SING N N 18 4E8 N19 C20 SING N N 19 4E8 "C2'" "C3'" SING Y N 20 4E8 C20 C21 SING N N 21 4E8 C21 C22 SING N N 22 4E8 "C3'" "C4'" DOUB Y N 23 4E8 "C3'" "F7'" SING N N 24 4E8 "C4'" "C5'" SING Y N 25 4E8 "C5'" "C6'" DOUB Y N 26 4E8 C02 H02 SING N N 27 4E8 C04 H04 SING N N 28 4E8 C05 H05 SING N N 29 4E8 C15 H15 SING N N 30 4E8 C16 H16 SING N N 31 4E8 C17 H17 SING N N 32 4E8 C17 H17A SING N N 33 4E8 C18 H18 SING N N 34 4E8 C18 H18A SING N N 35 4E8 N19 HN19 SING N N 36 4E8 "C2'" "H2'" SING N N 37 4E8 C20 H20 SING N N 38 4E8 C20 H20A SING N N 39 4E8 C21 H21 SING N N 40 4E8 C21 H21A SING N N 41 4E8 C22 H22 SING N N 42 4E8 C22 H22A SING N N 43 4E8 "C4'" "H4'" SING N N 44 4E8 "C5'" "H5'" SING N N 45 4E8 "C6'" "H6'" SING N N 46 # # 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 4E8 SMILES ACDLabs 12.01 "Fc1cccc(c1)CCCNCCc2nc(ncc2)n3ccnc3" 4E8 InChI InChI 1.03 "InChI=1S/C18H20FN5/c19-16-5-1-3-15(13-16)4-2-8-20-9-6-17-7-10-22-18(23-17)24-12-11-21-14-24/h1,3,5,7,10-14,20H,2,4,6,8-9H2" 4E8 InChIKey InChI 1.03 GTABKUMYLUXCIH-UHFFFAOYSA-N 4E8 SMILES_CANONICAL CACTVS 3.385 "Fc1cccc(CCCNCCc2ccnc(n2)n3ccnc3)c1" 4E8 SMILES CACTVS 3.385 "Fc1cccc(CCCNCCc2ccnc(n2)n3ccnc3)c1" 4E8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)F)CCCNCCc2ccnc(n2)n3ccnc3" 4E8 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)F)CCCNCCc2ccnc(n2)n3ccnc3" # # 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 4E8 "SYSTEMATIC NAME" ACDLabs 12.01 "3-(3-fluorophenyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}propan-1-amine" 4E8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-(3-fluorophenyl)-N-[2-(2-imidazol-1-ylpyrimidin-4-yl)ethyl]propan-1-amine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4E8 "Create component" 2014-10-21 EBI 4E8 "Initial release" 2014-12-24 RCSB 4E8 "Modify synonyms" 2017-01-18 EBI 4E8 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 4E8 _pdbx_chem_comp_synonyms.name "N-2-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)ethyl-3-(3-fluorophenyl)propan-1-amine" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##