data_8J6 # _chem_comp.id 8J6 _chem_comp.name "4-(3-phenylphenyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3-thiazol-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H29 N3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-14 _chem_comp.pdbx_modified_date 2017-12-08 _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 391.572 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8J6 _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 5XZR _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 8J6 C23 C1 C 0 1 N N N -17.273 66.010 18.919 -5.611 1.445 0.390 C23 8J6 1 8J6 C17 C2 C 0 1 N N N -16.861 66.825 20.141 -5.302 0.133 1.114 C17 8J6 2 8J6 C16 C3 C 0 1 N N N -18.100 67.519 20.698 -3.790 -0.072 1.201 C16 8J6 3 8J6 C22 C4 C 0 1 N N N -16.321 65.859 21.195 -5.835 0.267 2.558 C22 8J6 4 8J6 N2 N1 N 0 1 N N N -15.757 67.774 19.766 -5.970 -0.997 0.493 N2 8J6 5 8J6 C18 C5 C 0 1 N N N -16.038 69.250 19.689 -5.407 -1.580 -0.711 C18 8J6 6 8J6 C20 C6 C 0 1 N N N -15.453 69.778 18.373 -5.776 -0.769 -1.957 C20 8J6 7 8J6 C21 C7 C 0 1 N N N -15.261 69.930 20.835 -6.018 -2.990 -0.887 C21 8J6 8 8J6 C19 C8 C 0 1 N N N -17.498 69.715 19.793 -3.891 -1.746 -0.632 C19 8J6 9 8J6 C15 C9 C 0 1 N N N -18.502 68.606 19.762 -3.231 -0.447 -0.171 C15 8J6 10 8J6 N1 N2 N 0 1 N N N -19.902 69.083 20.088 -1.781 -0.654 -0.062 N1 8J6 11 8J6 C13 C10 C 0 1 Y N N -20.269 70.122 21.081 -0.917 0.423 -0.175 C13 8J6 12 8J6 N N3 N 0 1 Y N N -21.422 70.828 21.069 0.376 0.357 -0.100 N 8J6 13 8J6 S S1 S 0 1 Y N N -19.402 70.670 22.436 -1.404 2.093 -0.450 S 8J6 14 8J6 C14 C11 C 0 1 Y N N -20.528 71.830 23.000 0.286 2.592 -0.433 C14 8J6 15 8J6 C12 C12 C 0 1 Y N N -21.591 71.743 22.078 1.046 1.501 -0.234 C12 8J6 16 8J6 C10 C13 C 0 1 Y N N -22.876 72.628 22.180 2.526 1.566 -0.169 C10 8J6 17 8J6 C9 C14 C 0 1 Y N N -22.786 73.959 22.582 3.173 2.801 -0.209 C9 8J6 18 8J6 C8 C15 C 0 1 Y N N -23.942 74.747 22.667 4.551 2.863 -0.149 C8 8J6 19 8J6 C7 C16 C 0 1 Y N N -25.188 74.200 22.346 5.296 1.704 -0.048 C7 8J6 20 8J6 C11 C17 C 0 1 Y N N -24.125 72.081 21.856 3.272 0.396 -0.061 C11 8J6 21 8J6 C6 C18 C 0 1 Y N N -25.278 72.872 21.940 4.660 0.464 -0.006 C6 8J6 22 8J6 C3 C19 C 0 1 Y N N -26.666 72.270 21.583 5.462 -0.779 0.109 C3 8J6 23 8J6 C2 C20 C 0 1 Y N N -27.610 73.043 20.909 4.827 -2.019 0.155 C2 8J6 24 8J6 C1 C21 C 0 1 Y N N -28.857 72.502 20.585 5.577 -3.172 0.256 C1 8J6 25 8J6 C4 C22 C 0 1 Y N N -26.965 70.958 21.929 6.852 -0.712 0.165 C4 8J6 26 8J6 C5 C23 C 0 1 Y N N -28.212 70.418 21.604 7.593 -1.872 0.271 C5 8J6 27 8J6 C C24 C 0 1 Y N N -29.156 71.188 20.933 6.958 -3.100 0.311 C 8J6 28 8J6 H1 H1 H 0 1 N N N -18.081 65.316 19.196 -5.194 1.411 -0.616 H1 8J6 29 8J6 H2 H2 H 0 1 N N N -17.627 66.688 18.128 -6.691 1.583 0.333 H2 8J6 30 8J6 H3 H3 H 0 1 N N N -16.408 65.438 18.551 -5.168 2.276 0.940 H3 8J6 31 8J6 H4 H4 H 0 1 N N N -17.872 67.947 21.685 -3.319 0.851 1.546 H4 8J6 32 8J6 H5 H5 H 0 1 N N N -18.920 66.792 20.794 -3.572 -0.870 1.913 H5 8J6 33 8J6 H6 H6 H 0 1 N N N -16.016 66.423 22.089 -6.910 0.446 2.534 H6 8J6 34 8J6 H7 H7 H 0 1 N N N -17.105 65.137 21.467 -5.633 -0.653 3.107 H7 8J6 35 8J6 H8 H8 H 0 1 N N N -15.453 65.320 20.788 -5.338 1.102 3.052 H8 8J6 36 8J6 H9 H9 H 0 1 N N N -15.427 67.494 18.864 -6.967 -0.862 0.424 H9 8J6 37 8J6 H11 H11 H 0 1 N N N -15.646 70.858 18.293 -5.393 0.246 -1.855 H11 8J6 38 8J6 H12 H12 H 0 1 N N N -14.368 69.597 18.355 -5.337 -1.237 -2.838 H12 8J6 39 8J6 H13 H13 H 0 1 N N N -15.925 69.257 17.527 -6.860 -0.740 -2.063 H13 8J6 40 8J6 H14 H14 H 0 1 N N N -15.650 69.578 21.802 -7.101 -2.908 -0.978 H14 8J6 41 8J6 H15 H15 H 0 1 N N N -14.194 69.676 20.755 -5.611 -3.452 -1.786 H15 8J6 42 8J6 H16 H16 H 0 1 N N N -15.385 71.021 20.765 -5.771 -3.603 -0.020 H16 8J6 43 8J6 H17 H17 H 0 1 N N N -17.618 70.262 20.740 -3.650 -2.544 0.074 H17 8J6 44 8J6 H18 H18 H 0 1 N N N -17.705 70.391 18.950 -3.504 -2.020 -1.616 H18 8J6 45 8J6 H19 H19 H 0 1 N N N -18.518 68.191 18.744 -3.420 0.349 -0.888 H19 8J6 46 8J6 H20 H20 H 0 1 N N N -20.274 69.410 19.219 -1.429 -1.545 0.089 H20 8J6 47 8J6 H21 H21 H 0 1 N N N -20.444 72.477 23.861 0.649 3.600 -0.564 H21 8J6 48 8J6 H22 H22 H 0 1 N N N -21.824 74.384 22.828 2.596 3.710 -0.289 H22 8J6 49 8J6 H23 H23 H 0 1 N N N -23.870 75.778 22.981 5.049 3.821 -0.182 H23 8J6 50 8J6 H24 H24 H 0 1 N N N -26.079 74.807 22.413 6.374 1.759 -0.001 H24 8J6 51 8J6 H25 H25 H 0 1 N N N -24.198 71.050 21.542 2.774 -0.562 -0.029 H25 8J6 52 8J6 H26 H26 H 0 1 N N N -27.377 74.062 20.637 3.749 -2.076 0.113 H26 8J6 53 8J6 H27 H27 H 0 1 N N N -29.588 73.103 20.065 5.086 -4.134 0.292 H27 8J6 54 8J6 H28 H28 H 0 1 N N N -26.234 70.356 22.449 7.350 0.246 0.124 H28 8J6 55 8J6 H29 H29 H 0 1 N N N -28.444 69.399 21.875 8.671 -1.821 0.314 H29 8J6 56 8J6 H30 H30 H 0 1 N N N -30.119 70.767 20.683 7.541 -4.005 0.390 H30 8J6 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 8J6 C20 C18 SING N N 1 8J6 C23 C17 SING N N 2 8J6 C18 N2 SING N N 3 8J6 C18 C19 SING N N 4 8J6 C18 C21 SING N N 5 8J6 C15 C19 SING N N 6 8J6 C15 N1 SING N N 7 8J6 C15 C16 SING N N 8 8J6 N2 C17 SING N N 9 8J6 N1 C13 SING N N 10 8J6 C17 C16 SING N N 11 8J6 C17 C22 SING N N 12 8J6 C1 C2 DOUB Y N 13 8J6 C1 C SING Y N 14 8J6 C2 C3 SING Y N 15 8J6 C C5 DOUB Y N 16 8J6 N C13 DOUB Y N 17 8J6 N C12 SING Y N 18 8J6 C13 S SING Y N 19 8J6 C3 C4 DOUB Y N 20 8J6 C3 C6 SING N N 21 8J6 C5 C4 SING Y N 22 8J6 C11 C6 DOUB Y N 23 8J6 C11 C10 SING Y N 24 8J6 C6 C7 SING Y N 25 8J6 C12 C10 SING N N 26 8J6 C12 C14 DOUB Y N 27 8J6 C10 C9 DOUB Y N 28 8J6 C7 C8 DOUB Y N 29 8J6 S C14 SING Y N 30 8J6 C9 C8 SING Y N 31 8J6 C23 H1 SING N N 32 8J6 C23 H2 SING N N 33 8J6 C23 H3 SING N N 34 8J6 C16 H4 SING N N 35 8J6 C16 H5 SING N N 36 8J6 C22 H6 SING N N 37 8J6 C22 H7 SING N N 38 8J6 C22 H8 SING N N 39 8J6 N2 H9 SING N N 40 8J6 C20 H11 SING N N 41 8J6 C20 H12 SING N N 42 8J6 C20 H13 SING N N 43 8J6 C21 H14 SING N N 44 8J6 C21 H15 SING N N 45 8J6 C21 H16 SING N N 46 8J6 C19 H17 SING N N 47 8J6 C19 H18 SING N N 48 8J6 C15 H19 SING N N 49 8J6 N1 H20 SING N N 50 8J6 C14 H21 SING N N 51 8J6 C9 H22 SING N N 52 8J6 C8 H23 SING N N 53 8J6 C7 H24 SING N N 54 8J6 C11 H25 SING N N 55 8J6 C2 H26 SING N N 56 8J6 C1 H27 SING N N 57 8J6 C4 H28 SING N N 58 8J6 C5 H29 SING N N 59 8J6 C H30 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 8J6 InChI InChI 1.03 "InChI=1S/C24H29N3S/c1-23(2)14-20(15-24(3,4)27-23)25-22-26-21(16-28-22)19-12-8-11-18(13-19)17-9-6-5-7-10-17/h5-13,16,20,27H,14-15H2,1-4H3,(H,25,26)" 8J6 InChIKey InChI 1.03 SFPHCJXSQMJICI-UHFFFAOYSA-N 8J6 SMILES_CANONICAL CACTVS 3.385 "CC1(C)CC(CC(C)(C)N1)Nc2scc(n2)c3cccc(c3)c4ccccc4" 8J6 SMILES CACTVS 3.385 "CC1(C)CC(CC(C)(C)N1)Nc2scc(n2)c3cccc(c3)c4ccccc4" 8J6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1(CC(CC(N1)(C)C)Nc2nc(cs2)c3cccc(c3)c4ccccc4)C" 8J6 SMILES "OpenEye OEToolkits" 2.0.6 "CC1(CC(CC(N1)(C)C)Nc2nc(cs2)c3cccc(c3)c4ccccc4)C" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 8J6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-(3-phenylphenyl)-~{N}-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3-thiazol-2-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 8J6 "Create component" 2017-07-14 PDBJ 8J6 "Initial release" 2017-12-13 RCSB #