data_JEQ # _chem_comp.id JEQ _chem_comp.name "5-azanyl-3-[1-[[(3~{R})-1-(phenylmethyl)piperidin-3-yl]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 2020-03-13 _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 JEQ _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 6QRB _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 JEQ C10 C1 C 0 1 Y N N -24.511 -19.196 11.227 3.321 2.723 0.825 C10 JEQ 1 JEQ C13 C2 C 0 1 Y N N -25.310 -22.759 10.599 -0.307 2.949 0.681 C13 JEQ 2 JEQ C15 C3 C 0 1 N N N -23.273 -23.998 11.154 -1.075 0.575 0.378 C15 JEQ 3 JEQ C17 C4 C 0 1 N N N -21.621 -23.593 9.326 -2.153 -0.978 -1.258 C17 JEQ 4 JEQ C20 C5 C 0 1 Y N N -22.484 -22.864 6.708 -5.664 -1.369 -0.039 C20 JEQ 5 JEQ C21 C6 C 0 1 Y N N -23.719 -22.332 7.210 -6.726 -0.809 -0.724 C21 JEQ 6 JEQ C22 C7 C 0 1 Y N N -24.194 -21.080 6.761 -7.884 -0.473 -0.048 C22 JEQ 7 JEQ C24 C8 C 0 1 Y N N -22.298 -20.874 5.310 -6.920 -1.259 1.997 C24 JEQ 8 JEQ C26 C9 C 0 1 N N N -20.390 -25.340 8.377 -4.029 0.529 -1.547 C26 JEQ 9 JEQ C28 C10 C 0 1 N N N -21.924 -25.804 10.238 -1.713 1.396 -1.895 C28 JEQ 10 JEQ N01 N1 N 0 1 N N N -17.986 -16.916 12.998 7.205 -2.858 -0.468 N01 JEQ 11 JEQ C02 C11 C 0 1 Y N N -18.894 -17.998 12.753 6.021 -2.307 -0.017 C02 JEQ 12 JEQ N03 N2 N 0 1 Y N N -18.604 -19.253 12.693 5.043 -2.954 0.649 N03 JEQ 13 JEQ N04 N3 N 0 1 Y N N -19.828 -19.971 12.427 4.004 -2.067 0.938 N04 JEQ 14 JEQ C05 C12 C 0 1 Y N N -20.808 -19.163 12.362 4.304 -0.877 0.471 C05 JEQ 15 JEQ C06 C13 C 0 1 Y N N -22.186 -19.654 11.972 3.468 0.343 0.570 C06 JEQ 16 JEQ C07 C14 C 0 1 Y N N -22.342 -21.002 11.740 2.084 0.241 0.500 C07 JEQ 17 JEQ C08 C15 C 0 1 Y N N -23.619 -21.509 11.271 1.305 1.387 0.580 C08 JEQ 18 JEQ C09 C16 C 0 1 Y N N -24.690 -20.590 11.030 1.928 2.638 0.750 C09 JEQ 19 JEQ C11 C17 C 0 1 Y N N -23.290 -18.694 11.680 4.078 1.592 0.733 C11 JEQ 20 JEQ C12 C18 C 0 1 Y N N -25.753 -21.373 10.588 0.847 3.623 0.811 C12 JEQ 21 JEQ N14 N4 N 0 1 Y N N -24.050 -22.789 10.984 -0.054 1.612 0.543 N14 JEQ 22 JEQ C16 C19 C 0 1 N N R -22.603 -24.576 9.891 -1.186 0.198 -1.101 C16 JEQ 23 JEQ N18 N5 N 0 1 N N N -21.048 -24.099 8.126 -3.481 -0.589 -0.768 N18 JEQ 24 JEQ C19 C20 C 0 1 N N N -21.936 -24.230 7.207 -4.401 -1.735 -0.775 C19 JEQ 25 JEQ C23 C21 C 0 1 Y N N -23.476 -20.365 5.805 -7.981 -0.698 1.312 C23 JEQ 26 JEQ C25 C22 C 0 1 Y N N -21.796 -22.170 5.789 -5.759 -1.589 1.323 C25 JEQ 27 JEQ C27 C23 C 0 1 N N N -21.255 -26.350 9.116 -3.117 1.750 -1.398 C27 JEQ 28 JEQ C29 C24 C 0 1 Y N N -20.303 -17.851 12.507 5.623 -0.981 -0.161 C29 JEQ 29 JEQ C30 C25 C 0 1 N N N -20.953 -16.535 12.520 6.353 0.069 -0.806 C30 JEQ 30 JEQ N31 N6 N 0 1 N N N -21.384 -15.432 12.549 6.931 0.903 -1.318 N31 JEQ 31 JEQ H1 H1 H 0 1 N N N -25.327 -18.518 11.025 3.798 3.684 0.951 H1 JEQ 32 JEQ H2 H2 H 0 1 N N N -25.911 -23.617 10.336 -1.290 3.397 0.686 H2 JEQ 33 JEQ H3 H3 H 0 1 N N N -23.943 -24.771 11.558 -0.795 -0.306 0.957 H3 JEQ 34 JEQ H4 H4 H 0 1 N N N -22.478 -23.783 11.884 -2.036 0.951 0.730 H4 JEQ 35 JEQ H5 H5 H 0 1 N N N -20.823 -23.414 10.062 -2.220 -1.254 -2.310 H5 JEQ 36 JEQ H6 H6 H 0 1 N N N -22.139 -22.647 9.110 -1.788 -1.828 -0.682 H6 JEQ 37 JEQ H7 H7 H 0 1 N N N -24.289 -22.893 7.936 -6.650 -0.632 -1.786 H7 JEQ 38 JEQ H8 H8 H 0 1 N N N -25.114 -20.677 7.159 -8.714 -0.035 -0.584 H8 JEQ 39 JEQ H9 H9 H 0 1 N N N -21.741 -20.321 4.568 -6.994 -1.431 3.061 H9 JEQ 40 JEQ H10 H10 H 0 1 N N N -20.092 -25.777 7.412 -4.087 0.246 -2.598 H10 JEQ 41 JEQ H11 H11 H 0 1 N N N -19.493 -25.142 8.982 -5.025 0.774 -1.180 H11 JEQ 42 JEQ H12 H12 H 0 1 N N N -22.663 -26.532 10.605 -1.050 2.249 -1.752 H12 JEQ 43 JEQ H13 H13 H 0 1 N N N -21.189 -25.597 11.029 -1.754 1.141 -2.955 H13 JEQ 44 JEQ H14 H14 H 0 1 N N N -17.065 -17.279 13.139 7.392 -3.797 -0.314 H14 JEQ 45 JEQ H15 H15 H 0 1 N N N -17.984 -16.298 12.212 7.848 -2.306 -0.939 H15 JEQ 46 JEQ H16 H16 H 0 1 N N N -17.696 -19.656 12.810 5.060 -3.894 0.890 H16 JEQ 47 JEQ H17 H17 H 0 1 N N N -21.518 -21.680 11.906 1.617 -0.725 0.374 H17 JEQ 48 JEQ H18 H18 H 0 1 N N N -23.147 -17.632 11.816 5.155 1.661 0.786 H18 JEQ 49 JEQ H19 H19 H 0 1 N N N -26.728 -21.017 10.291 0.957 4.690 0.936 H19 JEQ 50 JEQ H20 H20 H 0 1 N N N -23.383 -24.778 9.142 -0.204 -0.086 -1.480 H20 JEQ 51 JEQ H22 H22 H 0 1 N N N -22.773 -24.821 7.607 -3.927 -2.584 -0.283 H22 JEQ 52 JEQ H23 H23 H 0 1 N N N -21.486 -24.762 6.355 -4.644 -2.000 -1.804 H23 JEQ 53 JEQ H24 H24 H 0 1 N N N -23.844 -19.412 5.453 -8.888 -0.440 1.839 H24 JEQ 54 JEQ H25 H25 H 0 1 N N N -20.869 -22.565 5.399 -4.930 -2.028 1.858 H25 JEQ 55 JEQ H26 H26 H 0 1 N N N -22.009 -26.741 8.417 -3.515 2.575 -1.989 H26 JEQ 56 JEQ H27 H27 H 0 1 N N N -20.612 -27.174 9.460 -3.069 2.043 -0.349 H27 JEQ 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 JEQ C24 C25 DOUB Y N 1 JEQ C24 C23 SING Y N 2 JEQ C25 C20 SING Y N 3 JEQ C23 C22 DOUB Y N 4 JEQ C20 C19 SING N N 5 JEQ C20 C21 DOUB Y N 6 JEQ C22 C21 SING Y N 7 JEQ C19 N18 SING N N 8 JEQ N18 C26 SING N N 9 JEQ N18 C17 SING N N 10 JEQ C26 C27 SING N N 11 JEQ C27 C28 SING N N 12 JEQ C17 C16 SING N N 13 JEQ C16 C28 SING N N 14 JEQ C16 C15 SING N N 15 JEQ C12 C13 DOUB Y N 16 JEQ C12 C09 SING Y N 17 JEQ C13 N14 SING Y N 18 JEQ N14 C15 SING N N 19 JEQ N14 C08 SING Y N 20 JEQ C09 C10 DOUB Y N 21 JEQ C09 C08 SING Y N 22 JEQ C10 C11 SING Y N 23 JEQ C08 C07 DOUB Y N 24 JEQ C11 C06 DOUB Y N 25 JEQ C07 C06 SING Y N 26 JEQ C06 C05 SING N N 27 JEQ C05 N04 DOUB Y N 28 JEQ C05 C29 SING Y N 29 JEQ N04 N03 SING Y N 30 JEQ C29 C30 SING N N 31 JEQ C29 C02 DOUB Y N 32 JEQ C30 N31 TRIP N N 33 JEQ N03 C02 SING Y N 34 JEQ C02 N01 SING N N 35 JEQ C10 H1 SING N N 36 JEQ C13 H2 SING N N 37 JEQ C15 H3 SING N N 38 JEQ C15 H4 SING N N 39 JEQ C17 H5 SING N N 40 JEQ C17 H6 SING N N 41 JEQ C21 H7 SING N N 42 JEQ C22 H8 SING N N 43 JEQ C24 H9 SING N N 44 JEQ C26 H10 SING N N 45 JEQ C26 H11 SING N N 46 JEQ C28 H12 SING N N 47 JEQ C28 H13 SING N N 48 JEQ N01 H14 SING N N 49 JEQ N01 H15 SING N N 50 JEQ N03 H16 SING N N 51 JEQ C07 H17 SING N N 52 JEQ C11 H18 SING N N 53 JEQ C12 H19 SING N N 54 JEQ C16 H20 SING N N 55 JEQ C19 H22 SING N N 56 JEQ C19 H23 SING N N 57 JEQ C23 H24 SING N N 58 JEQ C25 H25 SING N N 59 JEQ C27 H26 SING N N 60 JEQ 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 JEQ InChI InChI 1.03 "InChI=1S/C25H26N6/c26-14-22-24(28-29-25(22)27)21-9-8-20-10-12-31(23(20)13-21)17-19-7-4-11-30(16-19)15-18-5-2-1-3-6-18/h1-3,5-6,8-10,12-13,19H,4,7,11,15-17H2,(H3,27,28,29)/t19-/m1/s1" JEQ InChIKey InChI 1.03 RLAAKYCZJLWQDL-LJQANCHMSA-N JEQ SMILES_CANONICAL CACTVS 3.385 "Nc1[nH]nc(c2ccc3ccn(C[C@@H]4CCCN(C4)Cc5ccccc5)c3c2)c1C#N" JEQ SMILES CACTVS 3.385 "Nc1[nH]nc(c2ccc3ccn(C[CH]4CCCN(C4)Cc5ccccc5)c3c2)c1C#N" JEQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CN2CCC[C@H](C2)Cn3ccc4c3cc(cc4)c5c(c([nH]n5)N)C#N" JEQ SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CN2CCCC(C2)Cn3ccc4c3cc(cc4)c5c(c([nH]n5)N)C#N" # _pdbx_chem_comp_identifier.comp_id JEQ _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-[[(3~{R})-1-(phenylmethyl)piperidin-3-yl]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 JEQ "Create component" 2019-02-19 RCSB JEQ "Initial release" 2020-03-18 RCSB ##