data_E2Z # _chem_comp.id E2Z _chem_comp.name "2-(3-fluorophenyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}ethanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H18 F N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-(2-(1H-Imidazol-1-yl)pyrimidin-4-yl)-n-(3-fluorophenethyl)ethan-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 311.357 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E2Z _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 4V3W _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 E2Z N01 N01 N 0 1 Y N N 10.016 2.078 59.049 4.549 3.333 -0.251 N01 E2Z 1 E2Z C02 C02 C 0 1 Y N N 11.214 2.248 58.570 3.861 2.235 -0.403 C02 E2Z 2 E2Z N03 N03 N 0 1 Y N N 11.932 1.550 59.477 4.586 1.199 0.098 N03 E2Z 3 E2Z C04 C04 C 0 1 Y N N 11.281 0.976 60.492 5.764 1.724 0.569 C04 E2Z 4 E2Z C05 C05 C 0 1 Y N N 9.979 1.349 60.202 5.718 3.049 0.342 C05 E2Z 5 E2Z "C1'" "C1'" C 0 1 Y N N 18.931 6.176 54.399 -4.642 -0.544 -0.134 "C1'" E2Z 6 E2Z N11 N11 N 0 1 Y N N 14.017 0.606 60.194 5.027 -1.035 0.654 N11 E2Z 7 E2Z C12 C12 C 0 1 Y N N 13.306 1.404 59.372 4.205 -0.142 0.128 C12 E2Z 8 E2Z N13 N13 N 0 1 Y N N 13.975 2.041 58.408 3.028 -0.490 -0.369 N13 E2Z 9 E2Z C14 C14 C 0 1 Y N N 15.330 1.914 58.244 2.635 -1.753 -0.356 C14 E2Z 10 E2Z C15 C15 C 0 1 Y N N 16.124 1.102 59.083 3.472 -2.716 0.187 C15 E2Z 11 E2Z C16 C16 C 0 1 Y N N 15.411 0.436 60.093 4.696 -2.316 0.699 C16 E2Z 12 E2Z C17 C17 C 0 1 N N N 15.931 2.691 57.131 1.294 -2.140 -0.923 C17 E2Z 13 E2Z C18 C18 C 0 1 N N N 15.676 4.155 57.383 0.197 -1.315 -0.248 C18 E2Z 14 E2Z N19 N19 N 0 1 N N N 15.983 4.730 56.067 -1.110 -1.692 -0.802 N19 E2Z 15 E2Z "C2'" "C2'" C 0 1 Y N N 20.071 5.438 54.079 -5.035 0.661 -0.683 "C2'" E2Z 16 E2Z C20 C20 C 0 1 N N N 17.416 5.014 55.936 -2.191 -0.918 -0.176 C20 E2Z 17 E2Z C21 C21 C 0 1 N N N 17.627 5.424 54.495 -3.534 -1.338 -0.776 C21 E2Z 18 E2Z "C3'" "C3'" C 0 1 Y N N 21.281 6.115 54.024 -6.054 1.391 -0.093 "C3'" E2Z 19 E2Z "C4'" "C4'" C 0 1 Y N N 21.370 7.493 54.253 -6.676 0.911 1.047 "C4'" E2Z 20 E2Z "C5'" "C5'" C 0 1 Y N N 20.215 8.245 54.545 -6.280 -0.294 1.595 "C5'" E2Z 21 E2Z "C6'" "C6'" C 0 1 Y N N 18.981 7.573 54.631 -5.260 -1.019 1.008 "C6'" E2Z 22 E2Z "F7'" "F7'" F 0 1 N N N 22.378 5.422 53.739 -6.439 2.569 -0.629 "F7'" E2Z 23 E2Z H02 H02 H 0 1 N N N 11.541 2.792 57.696 2.881 2.161 -0.850 H02 E2Z 24 E2Z H04 H04 H 0 1 N N N 11.663 0.385 61.311 6.571 1.177 1.034 H04 E2Z 25 E2Z H05 H05 H 0 1 N N N 9.099 1.108 60.780 6.490 3.761 0.592 H05 E2Z 26 E2Z H15 H15 H 0 1 N N N 17.192 1.001 58.958 3.176 -3.754 0.211 H15 E2Z 27 E2Z H16 H16 H 0 1 N N N 15.930 -0.205 60.790 5.372 -3.040 1.128 H16 E2Z 28 E2Z H17 H17 H 0 1 N N N 17.014 2.504 57.089 1.285 -1.949 -1.996 H17 E2Z 29 E2Z H17A H17A H 0 0 N N N 15.471 2.392 56.178 1.115 -3.200 -0.742 H17A E2Z 30 E2Z H18 H18 H 0 1 N N N 14.630 4.338 57.669 0.206 -1.506 0.825 H18 E2Z 31 E2Z H18A H18A H 0 0 N N N 16.344 4.552 58.162 0.376 -0.255 -0.430 H18A E2Z 32 E2Z HN19 HN19 H 0 0 N N N 15.712 4.081 55.356 -1.123 -1.585 -1.805 HN19 E2Z 33 E2Z "H2'" "H2'" H 0 1 N N N 20.014 4.378 53.881 -4.549 1.034 -1.572 "H2'" E2Z 34 E2Z H20 H20 H 0 1 N N N 17.708 5.831 56.613 -2.198 -1.107 0.898 H20 E2Z 35 E2Z H20A H20A H 0 0 N N N 18.007 4.116 56.169 -2.028 0.145 -0.357 H20A E2Z 36 E2Z H21 H21 H 0 1 N N N 16.800 6.072 54.168 -3.696 -2.401 -0.595 H21 E2Z 37 E2Z H21A H21A H 0 0 N N N 17.666 4.529 53.856 -3.526 -1.149 -1.850 H21A E2Z 38 E2Z "H4'" "H4'" H 0 1 N N N 22.331 7.983 54.205 -7.470 1.480 1.509 "H4'" E2Z 39 E2Z "H5'" "H5'" H 0 1 N N N 20.275 9.312 54.699 -6.766 -0.669 2.484 "H5'" E2Z 40 E2Z "H6'" "H6'" H 0 1 N N N 18.080 8.118 54.872 -4.952 -1.961 1.436 "H6'" E2Z 41 # # 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 E2Z N01 C02 DOUB Y N 1 E2Z N01 C05 SING Y N 2 E2Z C02 N03 SING Y N 3 E2Z N03 C04 SING Y N 4 E2Z N03 C12 SING N N 5 E2Z C04 C05 DOUB Y N 6 E2Z "C1'" "C2'" DOUB Y N 7 E2Z "C1'" C21 SING N N 8 E2Z "C1'" "C6'" SING Y N 9 E2Z N11 C12 DOUB Y N 10 E2Z N11 C16 SING Y N 11 E2Z C12 N13 SING Y N 12 E2Z N13 C14 DOUB Y N 13 E2Z C14 C15 SING Y N 14 E2Z C14 C17 SING N N 15 E2Z C15 C16 DOUB Y N 16 E2Z C17 C18 SING N N 17 E2Z C18 N19 SING N N 18 E2Z N19 C20 SING N N 19 E2Z "C2'" "C3'" SING Y N 20 E2Z C20 C21 SING N N 21 E2Z "C3'" "C4'" DOUB Y N 22 E2Z "C3'" "F7'" SING N N 23 E2Z "C4'" "C5'" SING Y N 24 E2Z "C5'" "C6'" DOUB Y N 25 E2Z C02 H02 SING N N 26 E2Z C04 H04 SING N N 27 E2Z C05 H05 SING N N 28 E2Z C15 H15 SING N N 29 E2Z C16 H16 SING N N 30 E2Z C17 H17 SING N N 31 E2Z C17 H17A SING N N 32 E2Z C18 H18 SING N N 33 E2Z C18 H18A SING N N 34 E2Z N19 HN19 SING N N 35 E2Z "C2'" "H2'" SING N N 36 E2Z C20 H20 SING N N 37 E2Z C20 H20A SING N N 38 E2Z C21 H21 SING N N 39 E2Z C21 H21A SING N N 40 E2Z "C4'" "H4'" SING N N 41 E2Z "C5'" "H5'" SING N N 42 E2Z "C6'" "H6'" SING N N 43 # # 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 E2Z SMILES ACDLabs 12.01 "Fc1cccc(c1)CCNCCc2nc(ncc2)n3ccnc3" E2Z InChI InChI 1.03 "InChI=1S/C17H18FN5/c18-15-3-1-2-14(12-15)4-7-19-8-5-16-6-9-21-17(22-16)23-11-10-20-13-23/h1-3,6,9-13,19H,4-5,7-8H2" E2Z InChIKey InChI 1.03 ZPTNPJCYGBTULC-UHFFFAOYSA-N E2Z SMILES_CANONICAL CACTVS 3.385 "Fc1cccc(CCNCCc2ccnc(n2)n3ccnc3)c1" E2Z SMILES CACTVS 3.385 "Fc1cccc(CCNCCc2ccnc(n2)n3ccnc3)c1" E2Z SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)F)CCNCCc2ccnc(n2)n3ccnc3" E2Z SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)F)CCNCCc2ccnc(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 E2Z "SYSTEMATIC NAME" ACDLabs 12.01 "2-(3-fluorophenyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}ethanamine" E2Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(3-fluorophenyl)-N-[2-(2-imidazol-1-ylpyrimidin-4-yl)ethyl]ethanamine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E2Z "Create component" 2014-10-21 EBI E2Z "Initial release" 2014-12-24 RCSB E2Z "Modify synonyms" 2017-01-18 EBI E2Z "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id E2Z _pdbx_chem_comp_synonyms.name "2-(2-(1H-Imidazol-1-yl)pyrimidin-4-yl)-n-(3-fluorophenethyl)ethan-1-amine" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##