data_JEK # _chem_comp.id JEK _chem_comp.name "5-azanyl-3-[1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H26 N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-19 _chem_comp.pdbx_modified_date 2019-09-13 _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 410.514 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JEK _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 6QR7 _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 JEK C10 C1 C 0 1 Y N N -24.398 -18.860 11.501 3.660 2.352 1.224 C10 JEK 1 JEK C13 C2 C 0 1 Y N N -25.345 -22.357 10.665 0.726 3.940 -0.228 C13 JEK 2 JEK C15 C3 C 0 1 N N N -23.207 -23.617 11.013 -0.325 2.147 -1.643 C15 JEK 3 JEK C17 C4 C 0 1 Y N N -22.855 -23.475 8.486 -2.492 2.139 -0.389 C17 JEK 4 JEK C20 C5 C 0 1 N N N -19.874 -24.655 6.229 -4.411 -0.567 1.413 C20 JEK 5 JEK C22 C6 C 0 1 N N N -19.347 -26.851 6.379 -6.159 -0.003 -0.163 C22 JEK 6 JEK C24 C7 C 0 1 N N N -19.454 -27.984 4.215 -8.102 -1.531 -0.516 C24 JEK 7 JEK C26 C8 C 0 1 N N N -20.547 -25.791 4.459 -6.360 -1.988 1.213 C26 JEK 8 JEK C28 C9 C 0 1 Y N N -21.137 -24.453 9.878 -1.273 0.087 -0.582 C28 JEK 9 JEK N01 N1 N 0 1 N N N -17.809 -16.844 12.990 6.261 -3.858 -0.379 N01 JEK 10 JEK C02 C10 C 0 1 Y N N -18.719 -17.834 12.741 5.173 -3.016 -0.258 C02 JEK 11 JEK N03 N2 N 0 1 Y N N -18.457 -19.170 12.636 3.876 -3.378 -0.309 N03 JEK 12 JEK N04 N3 N 0 1 Y N N -19.629 -19.797 12.404 3.066 -2.251 -0.147 N04 JEK 13 JEK C05 C11 C 0 1 Y N N -20.645 -18.922 12.389 3.822 -1.189 0.004 C05 JEK 14 JEK C06 C12 C 0 1 Y N N -22.081 -19.342 12.044 3.355 0.203 0.204 C06 JEK 15 JEK C07 C13 C 0 1 Y N N -22.286 -20.685 11.732 2.200 0.642 -0.432 C07 JEK 16 JEK C08 C14 C 0 1 Y N N -23.580 -21.120 11.330 1.770 1.950 -0.252 C08 JEK 17 JEK C09 C15 C 0 1 Y N N -24.616 -20.222 11.212 2.503 2.810 0.587 C09 JEK 18 JEK C11 C16 C 0 1 Y N N -23.117 -18.422 11.903 4.079 1.069 1.031 C11 JEK 19 JEK C12 C17 C 0 1 Y N N -25.769 -21.018 10.782 1.792 4.090 0.575 C12 JEK 20 JEK N14 N4 N 0 1 Y N N -24.046 -22.399 10.977 0.696 2.668 -0.731 N14 JEK 21 JEK C16 C18 C 0 1 Y N N -22.389 -23.839 9.745 -1.393 1.438 -0.850 C16 JEK 22 JEK C18 C19 C 0 1 Y N N -22.061 -23.737 7.349 -3.468 1.490 0.343 C18 JEK 23 JEK C19 C20 C 0 1 Y N N -20.779 -24.356 7.489 -3.346 0.140 0.615 C19 JEK 24 JEK N21 N5 N 0 1 N N N -20.139 -25.748 5.824 -5.436 -1.094 0.503 N21 JEK 25 JEK C23 C21 C 0 1 N N N -18.659 -27.759 5.372 -7.115 -0.586 -1.206 C23 JEK 26 JEK C25 C22 C 0 1 N N N -19.742 -26.714 3.560 -7.322 -2.630 0.211 C25 JEK 27 JEK C27 C23 C 0 1 Y N N -20.335 -24.711 8.725 -2.247 -0.561 0.155 C27 JEK 28 JEK C29 C24 C 0 1 Y N N -20.096 -17.666 12.564 5.217 -1.640 -0.055 C29 JEK 29 JEK C30 C25 C 0 1 N N N -20.798 -16.264 12.626 6.389 -0.826 0.064 C30 JEK 30 JEK N31 N6 N 0 1 N N N -21.269 -15.200 12.677 7.319 -0.180 0.157 N31 JEK 31 JEK H1 H1 H 0 1 N N N -25.209 -18.152 11.415 4.224 3.014 1.864 H1 JEK 32 JEK H2 H2 H 0 1 N N N -25.959 -23.197 10.376 -0.001 4.709 -0.445 H2 JEK 33 JEK H3 H3 H 0 1 N N N -23.865 -24.487 11.158 -0.772 2.972 -2.197 H3 JEK 34 JEK H4 H4 H 0 1 N N N -22.514 -23.535 11.863 0.134 1.446 -2.341 H4 JEK 35 JEK H5 H5 H 0 1 N N N -23.817 -22.996 8.379 -2.585 3.194 -0.598 H5 JEK 36 JEK H6 H6 H 0 1 N N N -18.813 -24.612 6.515 -3.961 -1.389 1.970 H6 JEK 37 JEK H7 H7 H 0 1 N N N -20.072 -23.910 5.444 -4.869 0.135 2.110 H7 JEK 38 JEK H8 H8 H 0 1 N N N -20.020 -27.474 6.987 -6.728 0.560 0.576 H8 JEK 39 JEK H9 H9 H 0 1 N N N -18.569 -26.414 7.023 -5.446 0.659 -0.654 H9 JEK 40 JEK H10 H10 H 0 1 N N N -20.398 -28.466 4.509 -8.699 -0.971 0.204 H10 JEK 41 JEK H11 H11 H 0 1 N N N -18.909 -28.639 3.519 -8.758 -1.981 -1.261 H11 JEK 42 JEK H12 H12 H 0 1 N N N -20.472 -24.772 4.051 -5.793 -2.767 1.722 H12 JEK 43 JEK H13 H13 H 0 1 N N N -21.596 -26.121 4.430 -6.929 -1.415 1.946 H13 JEK 44 JEK H14 H14 H 0 1 N N N -20.777 -24.733 10.857 -0.415 -0.461 -0.942 H14 JEK 45 JEK H15 H15 H 0 1 N N N -16.896 -17.243 13.073 6.126 -4.809 -0.515 H15 JEK 46 JEK H16 H16 H 0 1 N N N -17.818 -16.186 12.237 7.161 -3.499 -0.327 H16 JEK 47 JEK H17 H17 H 0 1 N N N -17.560 -19.605 12.716 3.553 -4.284 -0.439 H17 JEK 48 JEK H18 H18 H 0 1 N N N -21.470 -21.389 11.795 1.644 -0.029 -1.071 H18 JEK 49 JEK H19 H19 H 0 1 N N N -22.941 -17.375 12.101 4.976 0.718 1.521 H19 JEK 50 JEK H20 H20 H 0 1 N N N -26.764 -20.646 10.589 2.072 4.986 1.110 H20 JEK 51 JEK H21 H21 H 0 1 N N N -22.423 -23.469 6.368 -4.327 2.038 0.702 H21 JEK 52 JEK H23 H23 H 0 1 N N N -18.452 -28.727 5.852 -7.663 0.222 -1.690 H23 JEK 53 JEK H24 H24 H 0 1 N N N -17.712 -27.292 5.065 -6.545 -1.138 -1.954 H24 JEK 54 JEK H25 H25 H 0 1 N N N -18.793 -26.222 3.302 -8.018 -3.281 0.741 H25 JEK 55 JEK H26 H26 H 0 1 N N N -20.316 -26.908 2.642 -6.755 -3.214 -0.514 H26 JEK 56 JEK H27 H27 H 0 1 N N N -19.373 -25.189 8.835 -2.151 -1.615 0.368 H27 JEK 57 # # 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 JEK C25 C24 SING N N 1 JEK C25 C26 SING N N 2 JEK C24 C23 SING N N 3 JEK C26 N21 SING N N 4 JEK C23 C22 SING N N 5 JEK N21 C20 SING N N 6 JEK N21 C22 SING N N 7 JEK C20 C19 SING N N 8 JEK C18 C19 DOUB Y N 9 JEK C18 C17 SING Y N 10 JEK C19 C27 SING Y N 11 JEK C17 C16 DOUB Y N 12 JEK C27 C28 DOUB Y N 13 JEK C16 C28 SING Y N 14 JEK C16 C15 SING N N 15 JEK C13 C12 DOUB Y N 16 JEK C13 N14 SING Y N 17 JEK C12 C09 SING Y N 18 JEK N14 C15 SING N N 19 JEK N14 C08 SING Y N 20 JEK C09 C08 DOUB Y N 21 JEK C09 C10 SING Y N 22 JEK C08 C07 SING Y N 23 JEK C10 C11 DOUB Y N 24 JEK C07 C06 DOUB Y N 25 JEK C11 C06 SING Y N 26 JEK C06 C05 SING N N 27 JEK C05 N04 DOUB Y N 28 JEK C05 C29 SING Y N 29 JEK N04 N03 SING Y N 30 JEK C29 C30 SING N N 31 JEK C29 C02 DOUB Y N 32 JEK C30 N31 TRIP N N 33 JEK N03 C02 SING Y N 34 JEK C02 N01 SING N N 35 JEK C10 H1 SING N N 36 JEK C13 H2 SING N N 37 JEK C15 H3 SING N N 38 JEK C15 H4 SING N N 39 JEK C17 H5 SING N N 40 JEK C20 H6 SING N N 41 JEK C20 H7 SING N N 42 JEK C22 H8 SING N N 43 JEK C22 H9 SING N N 44 JEK C24 H10 SING N N 45 JEK C24 H11 SING N N 46 JEK C26 H12 SING N N 47 JEK C26 H13 SING N N 48 JEK C28 H14 SING N N 49 JEK N01 H15 SING N N 50 JEK N01 H16 SING N N 51 JEK N03 H17 SING N N 52 JEK C07 H18 SING N N 53 JEK C11 H19 SING N N 54 JEK C12 H20 SING N N 55 JEK C18 H21 SING N N 56 JEK C23 H23 SING N N 57 JEK C23 H24 SING N N 58 JEK C25 H25 SING N N 59 JEK C25 H26 SING N N 60 JEK C27 H27 SING N N 61 # # 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 JEK InChI InChI 1.03 "InChI=1S/C25H26N6/c26-15-22-24(28-29-25(22)27)21-9-8-20-10-13-31(23(20)14-21)17-19-6-4-18(5-7-19)16-30-11-2-1-3-12-30/h4-10,13-14H,1-3,11-12,16-17H2,(H3,27,28,29)" JEK InChIKey InChI 1.03 OKTJXLZKXVWLTD-UHFFFAOYSA-N JEK SMILES_CANONICAL CACTVS 3.385 "Nc1[nH]nc(c2ccc3ccn(Cc4ccc(CN5CCCCC5)cc4)c3c2)c1C#N" JEK SMILES CACTVS 3.385 "Nc1[nH]nc(c2ccc3ccn(Cc4ccc(CN5CCCCC5)cc4)c3c2)c1C#N" JEK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N)CN5CCCCC5" JEK SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N)CN5CCCCC5" # _pdbx_chem_comp_identifier.comp_id JEK _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "5-azanyl-3-[1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JEK "Create component" 2019-02-19 RCSB JEK "Initial release" 2019-09-18 RCSB ##