data_JE8 # _chem_comp.id JE8 _chem_comp.name "5-azanyl-3-[1-[[(3~{S})-1-methylpiperidin-3-yl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H22 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 334.418 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JE8 _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 6QR3 _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 JE8 C10 C1 C 0 1 Y N N -23.406 21.011 -11.017 0.689 -1.654 -0.197 C10 JE8 1 JE8 C13 C2 C 0 1 Y N N -20.654 18.706 -12.167 -2.351 0.550 -0.011 C13 JE8 2 JE8 C15 C3 C 0 1 N N N -20.845 16.043 -12.394 -4.623 -0.685 -0.201 C15 JE8 3 JE8 C17 C4 C 0 1 Y N N -18.796 17.558 -12.590 -4.235 1.808 -0.320 C17 JE8 4 JE8 C21 C5 C 0 1 Y N N -23.084 18.249 -11.583 -1.870 -1.720 0.901 C21 JE8 5 JE8 C22 C6 C 0 1 Y N N -24.321 18.704 -11.128 -1.040 -2.787 1.084 C22 JE8 6 JE8 C24 C7 C 0 1 Y N N -25.598 20.909 -10.374 1.358 -3.724 0.531 C24 JE8 7 JE8 C01 C8 C 0 1 N N N -22.237 24.332 -6.146 2.188 2.624 1.846 C01 JE8 8 JE8 N02 N1 N 0 1 N N N -21.653 24.076 -7.179 3.159 1.834 1.078 N02 JE8 9 JE8 C03 C9 C 0 1 N N N -22.594 23.742 -8.207 2.480 0.872 0.201 C03 JE8 10 JE8 C04 C10 C 0 1 N N N -20.731 25.134 -7.485 4.060 2.706 0.313 C04 JE8 11 JE8 C05 C11 C 0 1 N N N -20.213 25.151 -8.904 5.145 1.860 -0.356 C05 JE8 12 JE8 C06 C12 C 0 1 N N N -21.187 24.817 -9.907 4.487 0.835 -1.283 C06 JE8 13 JE8 C07 C13 C 0 1 N N S -21.970 23.661 -9.594 3.519 -0.029 -0.471 C07 JE8 14 JE8 C08 C14 C 0 1 N N N -23.030 23.499 -10.744 2.812 -1.017 -1.401 C08 JE8 15 JE8 N09 N2 N 0 1 Y N N -23.847 22.289 -10.664 1.976 -1.922 -0.608 N09 JE8 16 JE8 C11 C15 C 0 1 Y N N -22.142 20.546 -11.473 -0.162 -0.571 -0.373 C11 JE8 17 JE8 C12 C16 C 0 1 Y N N -22.009 19.174 -11.778 -1.439 -0.604 0.175 C12 JE8 18 JE8 C14 C17 C 0 1 Y N N -20.151 17.419 -12.343 -3.807 0.491 -0.181 C14 JE8 19 JE8 N16 N3 N 0 1 N N N -21.297 14.983 -12.445 -5.271 -1.618 -0.217 N16 JE8 20 JE8 N18 N4 N 0 1 N N N -17.855 16.528 -12.862 -5.539 2.227 -0.506 N18 JE8 21 JE8 N19 N5 N 0 1 Y N N -18.484 18.865 -12.507 -3.148 2.601 -0.239 N19 JE8 22 JE8 N20 N6 N 0 1 Y N N -19.620 19.558 -12.224 -2.007 1.817 -0.048 N20 JE8 23 JE8 C23 C18 C 0 1 Y N N -24.487 20.107 -10.849 0.246 -2.772 0.535 C23 JE8 24 JE8 C25 C19 C 0 1 Y N N -25.143 22.252 -10.295 2.357 -3.159 -0.165 C25 JE8 25 JE8 H1 H1 H 0 1 N N N -22.937 17.199 -11.788 -2.863 -1.734 1.326 H1 JE8 26 JE8 H2 H2 H 0 1 N N N -25.141 18.016 -10.987 -1.375 -3.642 1.652 H2 JE8 27 JE8 H3 H3 H 0 1 N N N -26.587 20.552 -10.127 1.372 -4.697 1.000 H3 JE8 28 JE8 H4 H4 H 0 1 N N N -21.506 24.587 -5.364 1.582 1.958 2.461 H4 JE8 29 JE8 H5 H5 H 0 1 N N N -22.912 25.185 -6.308 2.717 3.329 2.487 H5 JE8 30 JE8 H6 H6 H 0 1 N N N -22.822 23.456 -5.829 1.542 3.172 1.160 H6 JE8 31 JE8 H8 H8 H 0 1 N N N -23.381 24.511 -8.223 1.798 0.261 0.792 H8 JE8 32 JE8 H9 H9 H 0 1 N N N -23.040 22.765 -7.968 1.918 1.410 -0.562 H9 JE8 33 JE8 H10 H10 H 0 1 N N N -19.868 25.038 -6.810 3.490 3.236 -0.451 H10 JE8 34 JE8 H11 H11 H 0 1 N N N -21.239 26.092 -7.297 4.524 3.428 0.985 H11 JE8 35 JE8 H12 H12 H 0 1 N N N -19.387 24.428 -8.975 5.804 2.506 -0.937 H12 JE8 36 JE8 H13 H13 H 0 1 N N N -19.835 26.162 -9.118 5.725 1.342 0.408 H13 JE8 37 JE8 H14 H14 H 0 1 N N N -20.659 24.631 -10.854 3.940 1.354 -2.070 H14 JE8 38 JE8 H15 H15 H 0 1 N N N -21.867 25.673 -10.028 5.254 0.202 -1.729 H15 JE8 39 JE8 H16 H16 H 0 1 N N N -21.322 22.772 -9.620 4.072 -0.578 0.291 H16 JE8 40 JE8 H17 H17 H 0 1 N N N -22.493 23.486 -11.704 2.187 -0.469 -2.106 H17 JE8 41 JE8 H18 H18 H 0 1 N N N -23.703 24.368 -10.713 3.556 -1.596 -1.949 H18 JE8 42 JE8 H19 H19 H 0 1 N N N -21.308 21.223 -11.583 0.166 0.292 -0.932 H19 JE8 43 JE8 H20 H20 H 0 1 N N N -18.322 15.644 -12.874 -5.736 3.173 -0.592 H20 JE8 44 JE8 H21 H21 H 0 1 N N N -17.430 16.692 -13.752 -6.256 1.576 -0.551 H21 JE8 45 JE8 H22 H22 H 0 1 N N N -17.573 19.259 -12.632 -3.156 3.569 -0.303 H22 JE8 46 JE8 H23 H23 H 0 1 N N N -25.736 23.102 -9.990 3.320 -3.614 -0.349 H23 JE8 47 # # 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 JE8 N18 C17 SING N N 1 JE8 C17 N19 SING Y N 2 JE8 C17 C14 DOUB Y N 3 JE8 N19 N20 SING Y N 4 JE8 N16 C15 TRIP N N 5 JE8 C15 C14 SING N N 6 JE8 C14 C13 SING Y N 7 JE8 N20 C13 DOUB Y N 8 JE8 C13 C12 SING N N 9 JE8 C12 C21 DOUB Y N 10 JE8 C12 C11 SING Y N 11 JE8 C21 C22 SING Y N 12 JE8 C11 C10 DOUB Y N 13 JE8 C22 C23 DOUB Y N 14 JE8 C10 C23 SING Y N 15 JE8 C10 N09 SING Y N 16 JE8 C23 C24 SING Y N 17 JE8 C08 N09 SING N N 18 JE8 C08 C07 SING N N 19 JE8 N09 C25 SING Y N 20 JE8 C24 C25 DOUB Y N 21 JE8 C06 C07 SING N N 22 JE8 C06 C05 SING N N 23 JE8 C07 C03 SING N N 24 JE8 C05 C04 SING N N 25 JE8 C03 N02 SING N N 26 JE8 C04 N02 SING N N 27 JE8 N02 C01 SING N N 28 JE8 C21 H1 SING N N 29 JE8 C22 H2 SING N N 30 JE8 C24 H3 SING N N 31 JE8 C01 H4 SING N N 32 JE8 C01 H5 SING N N 33 JE8 C01 H6 SING N N 34 JE8 C03 H8 SING N N 35 JE8 C03 H9 SING N N 36 JE8 C04 H10 SING N N 37 JE8 C04 H11 SING N N 38 JE8 C05 H12 SING N N 39 JE8 C05 H13 SING N N 40 JE8 C06 H14 SING N N 41 JE8 C06 H15 SING N N 42 JE8 C07 H16 SING N N 43 JE8 C08 H17 SING N N 44 JE8 C08 H18 SING N N 45 JE8 C11 H19 SING N N 46 JE8 N18 H20 SING N N 47 JE8 N18 H21 SING N N 48 JE8 N19 H22 SING N N 49 JE8 C25 H23 SING N N 50 # # 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 JE8 InChI InChI 1.03 "InChI=1S/C19H22N6/c1-24-7-2-3-13(11-24)12-25-8-6-14-4-5-15(9-17(14)25)18-16(10-20)19(21)23-22-18/h4-6,8-9,13H,2-3,7,11-12H2,1H3,(H3,21,22,23)/t13-/m0/s1" JE8 InChIKey InChI 1.03 AJRDTQMINSKQOE-ZDUSSCGKSA-N JE8 SMILES_CANONICAL CACTVS 3.385 "CN1CCC[C@@H](C1)Cn2ccc3ccc(cc23)c4n[nH]c(N)c4C#N" JE8 SMILES CACTVS 3.385 "CN1CCC[CH](C1)Cn2ccc3ccc(cc23)c4n[nH]c(N)c4C#N" JE8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1CCC[C@@H](C1)Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N" JE8 SMILES "OpenEye OEToolkits" 2.0.7 "CN1CCCC(C1)Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N" # _pdbx_chem_comp_identifier.comp_id JE8 _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~{S})-1-methylpiperidin-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 JE8 "Create component" 2019-02-19 RCSB JE8 "Initial release" 2019-09-18 RCSB ##