data_6J0 # _chem_comp.id 6J0 _chem_comp.name "N-[2-(3-fluorophenyl)ethyl]-N'-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethane-1,2-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H19 F N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(N1-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)-N2-(3-fluorophenethyl)ethane-1,2-diamine" _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 326.371 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6J0 _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 4D33 _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 6J0 N01 N01 N 0 1 Y N N 2.425 9.302 66.791 7.426 -2.409 -0.258 N01 6J0 1 6J0 C02 C02 C 0 1 Y N N 1.828 8.420 65.977 6.204 -1.951 -0.228 C02 6J0 2 6J0 N03 N03 N 0 1 Y N N 0.699 8.153 66.629 6.251 -0.609 -0.015 N03 6J0 3 6J0 C04 C04 C 0 1 Y N N 0.541 8.765 67.799 7.575 -0.264 0.084 C04 6J0 4 6J0 C05 C05 C 0 1 Y N N 1.681 9.547 67.904 8.286 -1.396 -0.070 C05 6J0 5 6J0 "C1'" "C1'" C 0 1 Y N N 1.067 -0.869 61.025 -5.736 0.431 -0.265 "C1'" 6J0 6 6J0 N11 N11 N 0 1 Y N N -1.339 7.046 66.806 5.373 1.542 0.292 N11 6J0 7 6J0 C12 C12 C 0 1 Y N N -0.185 7.288 66.145 5.159 0.254 0.083 C12 6J0 8 6J0 N13 N13 N 0 1 Y N N 0.117 6.648 65.007 3.937 -0.238 -0.036 N13 6J0 9 6J0 C14 C14 C 0 1 Y N N -0.757 5.747 64.498 2.875 0.557 0.052 C14 6J0 10 6J0 C15 C15 C 0 1 Y N N -1.956 5.486 65.153 3.069 1.923 0.273 C15 6J0 11 6J0 C16 C16 C 0 1 Y N N -2.229 6.166 66.331 4.362 2.394 0.391 C16 6J0 12 6J0 N17 N17 N 0 1 N N N -0.483 5.086 63.362 1.597 0.040 -0.073 N17 6J0 13 6J0 C18 C18 C 0 1 N N N -1.587 4.356 62.756 0.435 0.926 0.026 C18 6J0 14 6J0 C19 C19 C 0 1 N N N -1.341 2.864 62.876 -0.847 0.109 -0.147 C19 6J0 15 6J0 "C2'" "C2'" C 0 1 Y N N 1.676 -1.599 62.034 -6.365 -0.108 0.841 "C2'" 6J0 16 6J0 N20 N20 N 0 1 N N N -0.175 2.444 62.127 -2.012 0.998 -0.047 N20 6J0 17 6J0 C21 C21 C 0 1 N N N -0.207 1.086 61.641 -3.264 0.246 -0.209 C21 6J0 18 6J0 C22 C22 C 0 1 N N N 1.122 0.631 61.079 -4.452 1.203 -0.100 C22 6J0 19 6J0 "C3'" "C3'" C 0 1 Y N N 1.630 -2.990 62.007 -7.545 -0.817 0.688 "C3'" 6J0 20 6J0 "C4'" "C4'" C 0 1 Y N N 0.966 -3.645 60.970 -8.092 -0.985 -0.572 "C4'" 6J0 21 6J0 "C5'" "C5'" C 0 1 Y N N 0.344 -2.909 59.962 -7.461 -0.444 -1.677 "C5'" 6J0 22 6J0 "C6'" "C6'" C 0 1 Y N N 0.394 -1.516 59.997 -6.281 0.258 -1.524 "C6'" 6J0 23 6J0 "F7'" "F7'" F 0 1 N N N 2.231 -3.692 62.987 -8.160 -1.345 1.769 "F7'" 6J0 24 6J0 H02 H02 H 0 1 N N N 2.175 8.026 65.033 5.307 -2.540 -0.351 H02 6J0 25 6J0 H04 H04 H 0 1 N N N -0.277 8.675 68.498 7.972 0.727 0.252 H04 6J0 26 6J0 H05 H05 H 0 1 N N N 1.930 10.219 68.712 9.362 -1.477 -0.046 H05 6J0 27 6J0 H15 H15 H 0 1 N N N -2.659 4.770 64.753 2.227 2.595 0.350 H15 6J0 28 6J0 H16 H16 H 0 1 N N N -3.153 5.987 66.861 4.547 3.444 0.562 H16 6J0 29 6J0 HN17 HN17 H 0 0 N N N -0.156 5.753 62.693 1.470 -0.910 -0.227 HN17 6J0 30 6J0 H18 H18 H 0 1 N N N -2.523 4.615 63.272 0.428 1.410 1.003 H18 6J0 31 6J0 H18A H18A H 0 0 N N N -1.666 4.629 61.693 0.489 1.686 -0.754 H18A 6J0 32 6J0 H19 H19 H 0 1 N N N -1.191 2.613 63.936 -0.841 -0.374 -1.124 H19 6J0 33 6J0 H19A H19A H 0 0 N N N -2.221 2.327 62.493 -0.902 -0.650 0.634 H19A 6J0 34 6J0 "H2'" "H2'" H 0 1 N N N 2.185 -1.090 62.839 -5.937 0.023 1.823 "H2'" 6J0 35 6J0 HN20 HN20 H 0 0 N N N -0.080 3.052 61.338 -2.006 1.506 0.824 HN20 6J0 36 6J0 H21 H21 H 0 1 N N N -0.482 0.422 62.473 -3.274 -0.237 -1.186 H21 6J0 37 6J0 H21A H21A H 0 0 N N N -0.966 1.015 60.848 -3.335 -0.513 0.571 H21A 6J0 38 6J0 H22 H22 H 0 1 N N N 1.944 0.958 61.733 -4.381 1.961 -0.879 H22 6J0 39 6J0 H22A H22A H 0 0 N N N 1.270 1.043 60.070 -4.441 1.685 0.878 H22A 6J0 40 6J0 "H4'" "H4'" H 0 1 N N N 0.933 -4.724 60.948 -9.012 -1.538 -0.692 "H4'" 6J0 41 6J0 "H5'" "H5'" H 0 1 N N N -0.173 -3.415 59.160 -7.888 -0.575 -2.660 "H5'" 6J0 42 6J0 "H6'" "H6'" H 0 1 N N N -0.091 -0.939 59.223 -5.788 0.680 -2.388 "H6'" 6J0 43 # # 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 6J0 N01 C02 DOUB Y N 1 6J0 N01 C05 SING Y N 2 6J0 C02 N03 SING Y N 3 6J0 N03 C04 SING Y N 4 6J0 N03 C12 SING N N 5 6J0 C04 C05 DOUB Y N 6 6J0 "C1'" "C2'" DOUB Y N 7 6J0 "C1'" C22 SING N N 8 6J0 "C1'" "C6'" SING Y N 9 6J0 N11 C12 DOUB Y N 10 6J0 N11 C16 SING Y N 11 6J0 C12 N13 SING Y N 12 6J0 N13 C14 DOUB Y N 13 6J0 C14 C15 SING Y N 14 6J0 C14 N17 SING N N 15 6J0 C15 C16 DOUB Y N 16 6J0 N17 C18 SING N N 17 6J0 C18 C19 SING N N 18 6J0 C19 N20 SING N N 19 6J0 "C2'" "C3'" SING Y N 20 6J0 N20 C21 SING N N 21 6J0 C21 C22 SING N N 22 6J0 "C3'" "C4'" DOUB Y N 23 6J0 "C3'" "F7'" SING N N 24 6J0 "C4'" "C5'" SING Y N 25 6J0 "C5'" "C6'" DOUB Y N 26 6J0 C02 H02 SING N N 27 6J0 C04 H04 SING N N 28 6J0 C05 H05 SING N N 29 6J0 C15 H15 SING N N 30 6J0 C16 H16 SING N N 31 6J0 N17 HN17 SING N N 32 6J0 C18 H18 SING N N 33 6J0 C18 H18A SING N N 34 6J0 C19 H19 SING N N 35 6J0 C19 H19A SING N N 36 6J0 "C2'" "H2'" SING N N 37 6J0 N20 HN20 SING N N 38 6J0 C21 H21 SING N N 39 6J0 C21 H21A SING N N 40 6J0 C22 H22 SING N N 41 6J0 C22 H22A SING N N 42 6J0 "C4'" "H4'" SING N N 43 6J0 "C5'" "H5'" SING N N 44 6J0 "C6'" "H6'" SING N N 45 # # 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 6J0 SMILES ACDLabs 12.01 "Fc1cccc(c1)CCNCCNc2nc(ncc2)n3ccnc3" 6J0 InChI InChI 1.03 "InChI=1S/C17H19FN6/c18-15-3-1-2-14(12-15)4-6-19-8-9-21-16-5-7-22-17(23-16)24-11-10-20-13-24/h1-3,5,7,10-13,19H,4,6,8-9H2,(H,21,22,23)" 6J0 InChIKey InChI 1.03 YCRYBRYYCUMKOD-UHFFFAOYSA-N 6J0 SMILES_CANONICAL CACTVS 3.385 "Fc1cccc(CCNCCNc2ccnc(n2)n3ccnc3)c1" 6J0 SMILES CACTVS 3.385 "Fc1cccc(CCNCCNc2ccnc(n2)n3ccnc3)c1" 6J0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)F)CCNCCNc2ccnc(n2)n3ccnc3" 6J0 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)F)CCNCCNc2ccnc(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 6J0 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[2-(3-fluorophenyl)ethyl]-N'-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethane-1,2-diamine" 6J0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[2-(3-fluorophenyl)ethyl]-N'-(2-imidazol-1-ylpyrimidin-4-yl)ethane-1,2-diamine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6J0 "Create component" 2014-10-21 EBI 6J0 "Initial release" 2014-12-24 RCSB 6J0 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 6J0 _pdbx_chem_comp_synonyms.name "(N1-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)-N2-(3-fluorophenethyl)ethane-1,2-diamine" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##