data_EG8 # _chem_comp.id EG8 _chem_comp.name "N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}-3-(pyridin-3-yl)propan-1-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H20 N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N-2-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)ethyl-3-(pyridin-3-yl)propan-1-amine" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-10-21 _chem_comp.pdbx_modified_date 2021-03-01 _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 308.381 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EG8 _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 4V3U _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 EG8 N01 N01 N 0 1 Y N N 207.094 30.779 68.242 5.364 -3.064 0.104 N01 EG8 1 EG8 C02 C02 C 0 1 Y N N 207.235 29.472 68.570 4.490 -2.110 0.268 C02 EG8 2 EG8 N03 N03 N 0 1 Y N N 207.640 29.529 69.840 5.081 -0.924 -0.036 N03 EG8 3 EG8 C04 C04 C 0 1 Y N N 207.779 30.760 70.339 6.375 -1.202 -0.398 C04 EG8 4 EG8 C05 C05 C 0 1 Y N N 207.413 31.580 69.289 6.528 -2.535 -0.304 C05 EG8 5 EG8 "N1'" "N1'" N 0 1 Y N N 213.271 18.575 66.517 -7.796 0.533 -0.553 "N1'" EG8 6 EG8 N11 N11 N 0 1 Y N N 208.159 27.266 69.937 3.220 0.438 0.383 N11 EG8 7 EG8 C12 C12 C 0 1 Y N N 207.924 28.442 70.563 4.485 0.337 0.011 C12 EG8 8 EG8 N13 N13 N 0 1 Y N N 208.001 28.551 71.911 5.200 1.401 -0.317 N13 EG8 9 EG8 C14 C14 C 0 1 Y N N 208.293 27.487 72.665 4.666 2.611 -0.283 C14 EG8 10 EG8 C15 C15 C 0 1 Y N N 208.524 26.259 72.049 3.342 2.755 0.102 C15 EG8 11 EG8 C16 C16 C 0 1 Y N N 208.446 26.166 70.666 2.624 1.618 0.439 C16 EG8 12 EG8 C17 C17 C 0 1 N N N 208.714 24.854 69.984 1.182 1.725 0.863 C17 EG8 13 EG8 C18 C18 C 0 1 N N N 209.738 25.102 68.872 0.321 0.822 -0.022 C18 EG8 14 EG8 N19 N19 N 0 1 N N N 209.946 23.891 68.054 -1.085 0.926 0.391 N19 EG8 15 EG8 "C2'" "C2'" C 0 1 Y N N 212.648 19.525 67.239 -6.543 0.410 -0.945 "C2'" EG8 16 EG8 C20 C20 C 0 1 N N N 210.454 22.787 68.889 -1.943 0.070 -0.439 C20 EG8 17 EG8 C21 C21 C 0 1 N N N 210.728 21.556 68.039 -3.396 0.205 0.021 C21 EG8 18 EG8 C22 C22 C 0 1 N N N 210.893 20.306 68.901 -4.289 -0.686 -0.844 C22 EG8 19 EG8 "C3'" "C3'" C 0 1 Y N N 211.583 19.217 68.099 -5.720 -0.553 -0.391 "C3'" EG8 20 EG8 "C4'" "C4'" C 0 1 Y N N 211.164 17.897 68.210 -6.228 -1.394 0.587 "C4'" EG8 21 EG8 "C5'" "C5'" C 0 1 Y N N 211.827 16.935 67.456 -7.550 -1.235 0.973 "C5'" EG8 22 EG8 "C6'" "C6'" C 0 1 Y N N 212.880 17.294 66.615 -8.313 -0.250 0.374 "C6'" EG8 23 EG8 H02 H02 H 0 1 N N N 207.062 28.600 67.956 3.467 -2.240 0.590 H02 EG8 24 EG8 H04 H04 H 0 1 N N N 208.101 31.047 71.329 7.127 -0.487 -0.701 H04 EG8 25 EG8 H05 H05 H 0 1 N N N 207.386 32.660 69.300 7.432 -3.086 -0.519 H05 EG8 26 EG8 H14 H14 H 0 1 N N N 208.349 27.578 73.740 5.254 3.476 -0.552 H14 EG8 27 EG8 H15 H15 H 0 1 N N N 208.761 25.388 72.642 2.881 3.730 0.139 H15 EG8 28 EG8 H17 H17 H 0 1 N N N 209.117 24.131 70.709 1.085 1.413 1.903 H17 EG8 29 EG8 H17A H17A H 0 0 N N N 207.782 24.460 69.553 0.849 2.758 0.762 H17A EG8 30 EG8 H18 H18 H 0 1 N N N 209.374 25.914 68.225 0.418 1.134 -1.062 H18 EG8 31 EG8 H18A H18A H 0 0 N N N 210.696 25.396 69.326 0.654 -0.211 0.080 H18A EG8 32 EG8 HN19 HN19 H 0 0 N N N 209.077 23.619 67.641 -1.191 0.704 1.370 HN19 EG8 33 EG8 "H2'" "H2'" H 0 1 N N N 212.976 20.550 67.154 -6.155 1.069 -1.708 "H2'" EG8 34 EG8 H20 H20 H 0 1 N N N 211.387 23.103 69.378 -1.862 0.377 -1.482 H20 EG8 35 EG8 H20A H20A H 0 0 N N N 209.704 22.538 69.655 -1.625 -0.968 -0.340 H20A EG8 36 EG8 H21 H21 H 0 1 N N N 209.886 21.405 67.347 -3.477 -0.101 1.064 H21 EG8 37 EG8 H21A H21A H 0 0 N N N 211.651 21.718 67.463 -3.713 1.243 -0.078 H21A EG8 38 EG8 H22 H22 H 0 1 N N N 211.501 20.549 69.785 -4.208 -0.379 -1.887 H22 EG8 39 EG8 H22A H22A H 0 0 N N N 209.903 19.951 69.223 -3.972 -1.724 -0.745 H22A EG8 40 EG8 "H4'" "H4'" H 0 1 N N N 210.347 17.626 68.863 -5.609 -2.155 1.038 "H4'" EG8 41 EG8 "H5'" "H5'" H 0 1 N N N 211.524 15.901 67.522 -7.979 -1.872 1.732 "H5'" EG8 42 EG8 "H6'" "H6'" H 0 1 N N N 213.386 16.535 66.037 -9.344 -0.119 0.669 "H6'" EG8 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 EG8 N01 C02 DOUB Y N 1 EG8 N01 C05 SING Y N 2 EG8 C02 N03 SING Y N 3 EG8 N03 C04 SING Y N 4 EG8 N03 C12 SING N N 5 EG8 C04 C05 DOUB Y N 6 EG8 "N1'" "C2'" DOUB Y N 7 EG8 "N1'" "C6'" SING Y N 8 EG8 N11 C12 DOUB Y N 9 EG8 N11 C16 SING Y N 10 EG8 C12 N13 SING Y N 11 EG8 N13 C14 DOUB Y N 12 EG8 C14 C15 SING Y N 13 EG8 C15 C16 DOUB Y N 14 EG8 C16 C17 SING N N 15 EG8 C17 C18 SING N N 16 EG8 C18 N19 SING N N 17 EG8 N19 C20 SING N N 18 EG8 "C2'" "C3'" SING Y N 19 EG8 C20 C21 SING N N 20 EG8 C21 C22 SING N N 21 EG8 C22 "C3'" SING N N 22 EG8 "C3'" "C4'" DOUB Y N 23 EG8 "C4'" "C5'" SING Y N 24 EG8 "C5'" "C6'" DOUB Y N 25 EG8 C02 H02 SING N N 26 EG8 C04 H04 SING N N 27 EG8 C05 H05 SING N N 28 EG8 C14 H14 SING N N 29 EG8 C15 H15 SING N N 30 EG8 C17 H17 SING N N 31 EG8 C17 H17A SING N N 32 EG8 C18 H18 SING N N 33 EG8 C18 H18A SING N N 34 EG8 N19 HN19 SING N N 35 EG8 "C2'" "H2'" SING N N 36 EG8 C20 H20 SING N N 37 EG8 C20 H20A SING N N 38 EG8 C21 H21 SING N N 39 EG8 C21 H21A SING N N 40 EG8 C22 H22 SING N N 41 EG8 C22 H22A SING N N 42 EG8 "C4'" "H4'" SING N N 43 EG8 "C5'" "H5'" SING N N 44 EG8 "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 EG8 SMILES ACDLabs 12.01 "n1ccc(nc1n2ccnc2)CCNCCCc3cccnc3" EG8 InChI InChI 1.03 "InChI=1S/C17H20N6/c1(3-15-4-2-8-19-13-15)7-18-9-5-16-6-10-21-17(22-16)23-12-11-20-14-23/h2,4,6,8,10-14,18H,1,3,5,7,9H2" EG8 InChIKey InChI 1.03 XOWPXRYZDHLBEA-UHFFFAOYSA-N EG8 SMILES_CANONICAL CACTVS 3.385 "C(CNCCc1ccnc(n1)n2ccnc2)Cc3cccnc3" EG8 SMILES CACTVS 3.385 "C(CNCCc1ccnc(n1)n2ccnc2)Cc3cccnc3" EG8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cnc1)CCCNCCc2ccnc(n2)n3ccnc3" EG8 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cnc1)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 EG8 "SYSTEMATIC NAME" ACDLabs 12.01 "N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}-3-(pyridin-3-yl)propan-1-amine" EG8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[2-(2-imidazol-1-ylpyrimidin-4-yl)ethyl]-3-pyridin-3-yl-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 EG8 "Create component" 2014-10-21 EBI EG8 "Initial release" 2014-12-24 RCSB EG8 "Modify synonyms" 2017-01-18 EBI EG8 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id EG8 _pdbx_chem_comp_synonyms.name "N-2-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)ethyl-3-(pyridin-3-yl)propan-1-amine" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##