data_JDK # _chem_comp.id JDK _chem_comp.name "3-[1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazol-5-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H27 N5" _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 385.505 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JDK _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 6QRA _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 JDK C10 C1 C 0 1 Y N N -24.086 -19.205 11.742 4.238 2.144 1.128 C10 JDK 1 JDK C13 C2 C 0 1 Y N N -24.717 -22.814 11.159 1.437 3.969 -0.308 C13 JDK 2 JDK C15 C3 C 0 1 N N N -22.547 -23.928 11.549 0.212 2.259 -1.686 C15 JDK 3 JDK C17 C4 C 0 1 Y N N -21.850 -23.482 9.028 -1.929 2.457 -0.405 C17 JDK 4 JDK C20 C5 C 0 1 N N N -19.815 -25.710 6.640 -4.053 -0.047 1.457 C20 JDK 5 JDK C22 C6 C 0 1 N N N -18.286 -25.498 5.084 -6.328 -0.865 1.336 C22 JDK 6 JDK C24 C7 C 0 1 N N N -16.010 -24.863 5.800 -7.060 -2.334 -0.547 C24 JDK 7 JDK C26 C8 C 0 1 N N N -17.824 -24.967 7.447 -4.687 -1.599 -0.289 C26 JDK 8 JDK C28 C9 C 0 1 Y N N -21.237 -25.535 10.227 -0.899 0.304 -0.587 C28 JDK 9 JDK N01 N1 N 0 1 N N N -17.771 -16.438 12.769 6.036 -4.375 0.445 N01 JDK 10 JDK C02 C10 C 0 1 Y N N -18.628 -17.592 12.727 5.128 -3.375 0.108 C02 JDK 11 JDK N03 N2 N 0 1 Y N N -18.217 -18.892 12.954 4.041 -3.518 -0.695 N03 JDK 12 JDK N04 N3 N 0 1 Y N N -19.325 -19.731 12.833 3.397 -2.277 -0.777 N04 JDK 13 JDK C05 C11 C 0 1 Y N N -20.398 -18.991 12.572 4.071 -1.412 -0.049 C05 JDK 14 JDK C06 C12 C 0 1 Y N N -21.735 -19.532 12.278 3.731 0.020 0.139 C06 JDK 15 JDK C07 C13 C 0 1 Y N N -21.815 -20.917 12.066 2.611 0.551 -0.487 C07 JDK 16 JDK C08 C14 C 0 1 Y N N -23.083 -21.452 11.704 2.300 1.895 -0.319 C08 JDK 17 JDK C09 C15 C 0 1 Y N N -24.182 -20.618 11.551 3.118 2.696 0.500 C09 JDK 18 JDK C11 C16 C 0 1 Y N N -22.837 -18.654 12.101 4.540 0.827 0.946 C11 JDK 19 JDK C12 C17 C 0 1 Y N N -25.227 -21.467 11.189 2.522 4.034 0.480 C12 JDK 20 JDK N14 N4 N 0 1 Y N N -23.463 -22.768 11.453 1.288 2.699 -0.794 N14 JDK 21 JDK C16 C18 C 0 1 Y N N -21.853 -24.328 10.245 -0.902 1.657 -0.870 C16 JDK 22 JDK C18 C19 C 0 1 Y N N -21.215 -23.909 7.906 -2.949 1.906 0.348 C18 JDK 23 JDK C19 C20 C 0 1 Y N N -20.547 -25.187 7.895 -2.942 0.554 0.636 C19 JDK 24 JDK N21 N5 N 0 1 N N N -18.772 -25.085 6.353 -5.134 -0.493 0.567 N21 JDK 25 JDK C23 C21 C 0 1 N N N -16.769 -25.673 4.914 -7.476 -1.183 0.374 C23 JDK 26 JDK C25 C22 C 0 1 N N N -16.352 -25.210 7.140 -5.786 -1.939 -1.299 C25 JDK 27 JDK C27 C23 C 0 1 Y N N -20.573 -25.988 9.048 -1.915 -0.247 0.171 C27 JDK 28 JDK C29 C24 C 0 1 Y N N -20.013 -17.627 12.444 5.167 -2.083 0.526 C29 JDK 29 JDK H1 H1 H 0 1 N N N -24.951 -18.572 11.614 4.867 2.762 1.752 H1 JDK 30 JDK H2 H2 H 0 1 N N N -25.285 -23.704 10.931 0.778 4.797 -0.525 H2 JDK 31 JDK H3 H3 H 0 1 N N N -23.130 -24.792 11.902 -0.168 3.114 -2.245 H3 JDK 32 JDK H4 H4 H 0 1 N N N -21.768 -23.685 12.287 0.598 1.513 -2.380 H4 JDK 33 JDK H5 H5 H 0 1 N N N -22.353 -22.526 9.033 -1.932 3.515 -0.626 H5 JDK 34 JDK H6 H6 H 0 1 N N N -20.504 -25.640 5.786 -3.670 -0.900 2.019 H6 JDK 35 JDK H7 H7 H 0 1 N N N -19.549 -26.764 6.811 -4.438 0.701 2.150 H7 JDK 36 JDK H8 H8 H 0 1 N N N -18.613 -24.748 4.349 -6.110 -1.743 1.944 H8 JDK 37 JDK H9 H9 H 0 1 N N N -18.755 -26.466 4.854 -6.616 -0.037 1.983 H9 JDK 38 JDK H10 H10 H 0 1 N N N -14.937 -25.038 5.634 -6.869 -3.226 0.049 H10 JDK 39 JDK H11 H11 H 0 1 N N N -16.240 -23.802 5.622 -7.857 -2.536 -1.262 H11 JDK 40 JDK H12 H12 H 0 1 N N N -17.911 -23.947 7.848 -3.783 -1.304 -0.822 H12 JDK 41 JDK H13 H13 H 0 1 N N N -18.122 -25.691 8.219 -4.477 -2.473 0.327 H13 JDK 42 JDK H14 H14 H 0 1 N N N -21.249 -26.157 11.110 -0.097 -0.322 -0.951 H14 JDK 43 JDK H15 H15 H 0 1 N N N -16.839 -16.722 12.996 5.921 -5.273 0.097 H15 JDK 44 JDK H16 H16 H 0 1 N N N -17.774 -15.988 11.876 6.785 -4.174 1.029 H16 JDK 45 JDK H17 H17 H 0 1 N N N -17.284 -19.182 13.168 3.761 -4.335 -1.135 H17 JDK 46 JDK H18 H18 H 0 1 N N N -20.948 -21.552 12.173 1.989 -0.075 -1.109 H18 JDK 47 JDK H19 H19 H 0 1 N N N -22.722 -17.589 12.238 5.409 0.404 1.428 H19 JDK 48 JDK H20 H20 H 0 1 N N N -26.241 -21.167 10.970 2.887 4.907 1.000 H20 JDK 49 JDK H21 H21 H 0 1 N N N -21.210 -23.291 7.021 -3.751 2.531 0.711 H21 JDK 50 JDK H23 H23 H 0 1 N N N -16.516 -26.727 5.100 -8.358 -1.474 0.944 H23 JDK 51 JDK H24 H24 H 0 1 N N N -16.500 -25.408 3.881 -7.704 -0.302 -0.225 H24 JDK 52 JDK H25 H25 H 0 1 N N N -16.130 -26.276 7.296 -5.460 -2.770 -1.925 H25 JDK 53 JDK H26 H26 H 0 1 N N N -15.743 -24.604 7.828 -5.987 -1.069 -1.925 H26 JDK 54 JDK H27 H27 H 0 1 N N N -20.088 -26.953 9.042 -1.910 -1.303 0.396 H27 JDK 55 JDK H28 H28 H 0 1 N N N -20.647 -16.792 12.185 5.910 -1.646 1.177 H28 JDK 56 # # 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 JDK C23 C22 SING N N 1 JDK C23 C24 SING N N 2 JDK C22 N21 SING N N 3 JDK C24 C25 SING N N 4 JDK N21 C20 SING N N 5 JDK N21 C26 SING N N 6 JDK C20 C19 SING N N 7 JDK C25 C26 SING N N 8 JDK C19 C18 DOUB Y N 9 JDK C19 C27 SING Y N 10 JDK C18 C17 SING Y N 11 JDK C17 C16 DOUB Y N 12 JDK C27 C28 DOUB Y N 13 JDK C28 C16 SING Y N 14 JDK C16 C15 SING N N 15 JDK C13 C12 DOUB Y N 16 JDK C13 N14 SING Y N 17 JDK C12 C09 SING Y N 18 JDK N14 C15 SING N N 19 JDK N14 C08 SING Y N 20 JDK C09 C08 DOUB Y N 21 JDK C09 C10 SING Y N 22 JDK C08 C07 SING Y N 23 JDK C10 C11 DOUB Y N 24 JDK C07 C06 DOUB Y N 25 JDK C11 C06 SING Y N 26 JDK C06 C05 SING N N 27 JDK C29 C05 SING Y N 28 JDK C29 C02 DOUB Y N 29 JDK C05 N04 DOUB Y N 30 JDK C02 N01 SING N N 31 JDK C02 N03 SING Y N 32 JDK N04 N03 SING Y N 33 JDK C10 H1 SING N N 34 JDK C13 H2 SING N N 35 JDK C15 H3 SING N N 36 JDK C15 H4 SING N N 37 JDK C17 H5 SING N N 38 JDK C20 H6 SING N N 39 JDK C20 H7 SING N N 40 JDK C22 H8 SING N N 41 JDK C22 H9 SING N N 42 JDK C24 H10 SING N N 43 JDK C24 H11 SING N N 44 JDK C26 H12 SING N N 45 JDK C26 H13 SING N N 46 JDK C28 H14 SING N N 47 JDK N01 H15 SING N N 48 JDK N01 H16 SING N N 49 JDK N03 H17 SING N N 50 JDK C07 H18 SING N N 51 JDK C11 H19 SING N N 52 JDK C12 H20 SING N N 53 JDK C18 H21 SING N N 54 JDK C23 H23 SING N N 55 JDK C23 H24 SING N N 56 JDK C25 H25 SING N N 57 JDK C25 H26 SING N N 58 JDK C27 H27 SING N N 59 JDK C29 H28 SING N N 60 # # 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 JDK InChI InChI 1.03 "InChI=1S/C24H27N5/c25-24-15-22(26-27-24)21-9-8-20-10-13-29(23(20)14-21)17-19-6-4-18(5-7-19)16-28-11-2-1-3-12-28/h4-10,13-15H,1-3,11-12,16-17H2,(H3,25,26,27)" JDK InChIKey InChI 1.03 VDYQWEHGAZCAGH-UHFFFAOYSA-N JDK SMILES_CANONICAL CACTVS 3.385 "Nc1[nH]nc(c1)c2ccc3ccn(Cc4ccc(CN5CCCCC5)cc4)c3c2" JDK SMILES CACTVS 3.385 "Nc1[nH]nc(c1)c2ccc3ccn(Cc4ccc(CN5CCCCC5)cc4)c3c2" JDK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1Cn2ccc3c2cc(cc3)c4cc([nH]n4)N)CN5CCCCC5" JDK SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1Cn2ccc3c2cc(cc3)c4cc([nH]n4)N)CN5CCCCC5" # _pdbx_chem_comp_identifier.comp_id JDK _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 "3-[1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazol-5-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 JDK "Create component" 2019-02-19 RCSB JDK "Initial release" 2019-09-18 RCSB ##