data_JD8 # _chem_comp.id JD8 _chem_comp.name "5-azanyl-3-[1-[[(2~{R})-1-methylpiperidin-2-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 JD8 _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 6QR4 _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 JD8 C10 C1 C 0 1 Y N N -24.295 18.647 -11.244 1.117 2.889 -0.275 C10 JD8 1 JD8 C13 C2 C 0 1 Y N N -25.175 22.183 -10.400 -2.413 2.492 0.512 C13 JD8 2 JD8 C15 C3 C 0 1 N N N -23.104 23.445 -10.847 -2.604 0.140 1.380 C15 JD8 3 JD8 C17 C4 C 0 1 N N N -21.521 22.897 -8.954 -3.628 -2.066 0.808 C17 JD8 4 JD8 C20 C5 C 0 1 N N N -21.610 25.639 -8.199 -4.236 -1.006 -1.818 C20 JD8 5 JD8 C22 C6 C 0 1 N N N -21.247 25.434 -10.354 -5.106 0.303 0.024 C22 JD8 6 JD8 C24 C7 C 0 1 N N N -20.763 16.111 -12.459 4.363 0.278 -1.510 C24 JD8 7 JD8 N01 N1 N 0 1 N N N -17.767 16.631 -12.892 5.962 -2.053 -0.319 N01 JD8 8 JD8 C02 C8 C 0 1 Y N N -18.752 17.640 -12.635 4.783 -1.542 0.190 C02 JD8 9 JD8 N03 N2 N 0 1 Y N N -18.469 18.977 -12.556 4.139 -1.973 1.293 N03 JD8 10 JD8 N04 N3 N 0 1 Y N N -19.612 19.635 -12.313 2.983 -1.213 1.489 N04 JD8 11 JD8 C05 C9 C 0 1 Y N N -20.624 18.745 -12.266 2.884 -0.315 0.536 C05 JD8 12 JD8 C06 C10 C 0 1 Y N N -22.041 19.184 -11.881 1.804 0.687 0.380 C06 JD8 13 JD8 C07 C11 C 0 1 Y N N -22.214 20.547 -11.579 0.501 0.360 0.736 C07 JD8 14 JD8 C08 C12 C 0 1 Y N N -23.477 20.963 -11.127 -0.508 1.303 0.593 C08 JD8 15 JD8 C09 C13 C 0 1 Y N N -24.500 20.048 -10.959 -0.198 2.576 0.078 C09 JD8 16 JD8 C11 C14 C 0 1 Y N N -23.067 18.225 -11.676 2.102 1.957 -0.125 C11 JD8 17 JD8 C12 C15 C 0 1 Y N N -25.594 20.814 -10.489 -1.462 3.316 0.043 C12 JD8 18 JD8 N14 N4 N 0 1 Y N N -23.926 22.246 -10.776 -1.862 1.285 0.846 N14 JD8 19 JD8 C16 C16 C 0 1 N N R -22.580 23.869 -9.474 -2.966 -0.810 0.237 C16 JD8 20 JD8 C18 C17 C 0 1 N N N -21.088 23.233 -7.625 -4.007 -3.005 -0.340 C18 JD8 21 JD8 C19 C18 C 0 1 N N N -20.743 24.615 -7.448 -4.937 -2.267 -1.308 C19 JD8 22 JD8 N21 N5 N 0 1 N N N -22.124 25.230 -9.477 -3.896 -0.140 -0.682 N21 JD8 23 JD8 C23 C19 C 0 1 Y N N -20.107 17.463 -12.417 4.048 -0.487 -0.341 C23 JD8 24 JD8 N25 N6 N 0 1 N N N -21.180 15.067 -12.499 4.612 0.884 -2.438 N25 JD8 25 JD8 H1 H1 H 0 1 N N N -25.102 17.940 -11.118 1.353 3.866 -0.670 H1 JD8 26 JD8 H2 H2 H 0 1 N N N -25.785 23.015 -10.079 -3.458 2.746 0.612 H2 JD8 27 JD8 H3 H3 H 0 1 N N N -22.247 23.248 -11.508 -1.987 -0.386 2.108 H3 JD8 28 JD8 H4 H4 H 0 1 N N N -23.708 24.264 -11.264 -3.516 0.491 1.863 H4 JD8 29 JD8 H5 H5 H 0 1 N N N -21.945 21.882 -8.943 -2.933 -2.572 1.478 H5 JD8 30 JD8 H6 H6 H 0 1 N N N -20.652 22.924 -9.628 -4.526 -1.786 1.360 H6 JD8 31 JD8 H7 H7 H 0 1 N N N -21.000 26.541 -8.357 -3.326 -1.285 -2.348 H7 JD8 32 JD8 H8 H8 H 0 1 N N N -22.469 25.885 -7.557 -4.901 -0.470 -2.496 H8 JD8 33 JD8 H9 H9 H 0 1 N N N -20.930 26.487 -10.318 -4.843 1.080 0.742 H9 JD8 34 JD8 H10 H10 H 0 1 N N N -20.381 24.783 -10.164 -5.821 0.700 -0.696 H10 JD8 35 JD8 H11 H11 H 0 1 N N N -21.663 25.210 -11.347 -5.549 -0.543 0.550 H11 JD8 36 JD8 H12 H12 H 0 1 N N N -18.205 15.732 -12.904 6.403 -2.792 0.128 H12 JD8 37 JD8 H13 H13 H 0 1 N N N -17.336 16.804 -13.778 6.349 -1.671 -1.123 H13 JD8 38 JD8 H14 H14 H 0 1 N N N -17.565 19.392 -12.661 4.433 -2.700 1.863 H14 JD8 39 JD8 H15 H15 H 0 1 N N N -21.402 21.250 -11.691 0.275 -0.622 1.125 H15 JD8 40 JD8 H16 H16 H 0 1 N N N -22.881 17.177 -11.858 3.118 2.202 -0.399 H16 JD8 41 JD8 H17 H17 H 0 1 N N N -26.574 20.434 -10.241 -1.602 4.331 -0.297 H17 JD8 42 JD8 H18 H18 H 0 1 N N N -23.432 23.804 -8.781 -2.062 -1.090 -0.303 H18 JD8 43 JD8 H19 H19 H 0 1 N N N -21.901 22.989 -6.926 -3.105 -3.317 -0.868 H19 JD8 44 JD8 H20 H20 H 0 1 N N N -20.204 22.624 -7.386 -4.518 -3.882 0.059 H20 JD8 45 JD8 H21 H21 H 0 1 N N N -19.704 24.746 -7.784 -5.855 -1.990 -0.790 H21 JD8 46 JD8 H22 H22 H 0 1 N N N -20.812 24.842 -6.374 -5.175 -2.917 -2.150 H22 JD8 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 JD8 N01 C02 SING N N 1 JD8 C02 N03 SING Y N 2 JD8 C02 C23 DOUB Y N 3 JD8 N03 N04 SING Y N 4 JD8 N25 C24 TRIP N N 5 JD8 C24 C23 SING N N 6 JD8 C23 C05 SING Y N 7 JD8 N04 C05 DOUB Y N 8 JD8 C05 C06 SING N N 9 JD8 C06 C11 DOUB Y N 10 JD8 C06 C07 SING Y N 11 JD8 C11 C10 SING Y N 12 JD8 C07 C08 DOUB Y N 13 JD8 C10 C09 DOUB Y N 14 JD8 C08 C09 SING Y N 15 JD8 C08 N14 SING Y N 16 JD8 C09 C12 SING Y N 17 JD8 C15 N14 SING N N 18 JD8 C15 C16 SING N N 19 JD8 N14 C13 SING Y N 20 JD8 C12 C13 DOUB Y N 21 JD8 C22 N21 SING N N 22 JD8 N21 C16 SING N N 23 JD8 N21 C20 SING N N 24 JD8 C16 C17 SING N N 25 JD8 C17 C18 SING N N 26 JD8 C20 C19 SING N N 27 JD8 C18 C19 SING N N 28 JD8 C10 H1 SING N N 29 JD8 C13 H2 SING N N 30 JD8 C15 H3 SING N N 31 JD8 C15 H4 SING N N 32 JD8 C17 H5 SING N N 33 JD8 C17 H6 SING N N 34 JD8 C20 H7 SING N N 35 JD8 C20 H8 SING N N 36 JD8 C22 H9 SING N N 37 JD8 C22 H10 SING N N 38 JD8 C22 H11 SING N N 39 JD8 N01 H12 SING N N 40 JD8 N01 H13 SING N N 41 JD8 N03 H14 SING N N 42 JD8 C07 H15 SING N N 43 JD8 C11 H16 SING N N 44 JD8 C12 H17 SING N N 45 JD8 C16 H18 SING N N 46 JD8 C18 H19 SING N N 47 JD8 C18 H20 SING N N 48 JD8 C19 H21 SING N N 49 JD8 C19 H22 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 JD8 InChI InChI 1.03 "InChI=1S/C19H22N6/c1-24-8-3-2-4-15(24)12-25-9-7-13-5-6-14(10-17(13)25)18-16(11-20)19(21)23-22-18/h5-7,9-10,15H,2-4,8,12H2,1H3,(H3,21,22,23)/t15-/m1/s1" JD8 InChIKey InChI 1.03 SXMWJVDDIHQQEA-OAHLLOKOSA-N JD8 SMILES_CANONICAL CACTVS 3.385 "CN1CCCC[C@@H]1Cn2ccc3ccc(cc23)c4n[nH]c(N)c4C#N" JD8 SMILES CACTVS 3.385 "CN1CCCC[CH]1Cn2ccc3ccc(cc23)c4n[nH]c(N)c4C#N" JD8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1CCCC[C@@H]1Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N" JD8 SMILES "OpenEye OEToolkits" 2.0.7 "CN1CCCCC1Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N" # _pdbx_chem_comp_identifier.comp_id JD8 _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-[[(2~{R})-1-methylpiperidin-2-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 JD8 "Create component" 2019-02-19 RCSB JD8 "Initial release" 2019-09-18 RCSB ##