data_9P6 # _chem_comp.id 9P6 _chem_comp.name "2-[2-[1-~{tert}-butyl-5-(4-methoxyphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-~{N}-(oxan-4-ylmethyl)ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H32 N4 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-17 _chem_comp.pdbx_modified_date 2018-12-07 _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 468.612 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9P6 _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 6A22 _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 9P6 C3 C1 C 0 1 Y N N 100.775 -6.638 48.699 -0.977 -2.386 -0.597 C3 9P6 1 9P6 C4 C2 C 0 1 Y N N 99.716 -7.028 47.875 -1.459 -1.075 -0.412 C4 9P6 2 9P6 C5 C3 C 0 1 Y N N 99.228 -8.205 48.426 -2.820 -1.172 -0.141 C5 9P6 3 9P6 C6 C4 C 0 1 Y N N 99.271 -6.275 46.667 -0.667 0.169 -0.490 C6 9P6 4 9P6 N1 N1 N 0 1 Y N N 100.025 -8.427 49.535 -3.136 -2.497 -0.164 N1 9P6 5 9P6 N2 N2 N 0 1 Y N N 100.967 -7.477 49.704 -1.972 -3.218 -0.449 N2 9P6 6 9P6 C8 C5 C 0 1 Y N N 99.271 -4.645 45.160 1.146 1.438 -0.774 C8 9P6 7 9P6 C9 C6 C 0 1 Y N N 98.235 -5.408 44.675 0.314 2.455 -0.539 C9 9P6 8 9P6 C11 C7 C 0 1 N N N 99.957 -9.531 50.503 -4.465 -3.067 0.068 C11 9P6 9 9P6 C12 C8 C 0 1 N N N 98.598 -9.518 51.215 -5.453 -2.491 -0.948 C12 9P6 10 9P6 C13 C9 C 0 1 N N N 100.184 -10.880 49.804 -4.402 -4.588 -0.088 C13 9P6 11 9P6 C14 C10 C 0 1 Y N N 98.127 -9.075 48.018 -3.746 -0.052 0.122 C14 9P6 12 9P6 C15 C11 C 0 1 Y N N 96.817 -8.729 48.355 -4.368 0.607 -0.942 C15 9P6 13 9P6 O25 O1 O 0 1 N N N 99.123 -3.498 42.267 2.885 0.158 0.748 O25 9P6 14 9P6 C23 C12 C 0 1 N N N 99.029 -2.937 43.354 3.434 0.841 -0.090 C23 9P6 15 9P6 N24 N3 N 0 1 N N N 98.215 -1.850 43.545 4.780 0.876 -0.155 N24 9P6 16 9P6 C26 C13 C 0 1 N N N 97.259 -1.451 42.543 5.579 0.089 0.786 C26 9P6 17 9P6 C27 C14 C 0 1 N N N 95.910 -2.104 42.830 7.066 0.306 0.498 C27 9P6 18 9P6 C32 C15 C 0 1 N N N 95.592 -2.040 44.327 7.904 -0.417 1.558 C32 9P6 19 9P6 C31 C16 C 0 1 N N N 94.194 -2.569 44.594 9.389 -0.260 1.217 C31 9P6 20 9P6 O30 O2 O 0 1 N N N 93.247 -1.817 43.844 9.633 -0.780 -0.092 O30 9P6 21 9P6 C29 C17 C 0 1 N N N 93.444 -1.957 42.440 8.912 -0.112 -1.129 C29 9P6 22 9P6 C28 C18 C 0 1 N N N 94.802 -1.410 42.035 7.409 -0.262 -0.883 C28 9P6 23 9P6 C22 C19 C 0 1 N N N 99.803 -3.379 44.581 2.611 1.651 -1.058 C22 9P6 24 9P6 N7 N4 N 0 1 Y N N 99.859 -5.155 46.304 0.609 0.238 -0.745 N7 9P6 25 9P6 S10 S1 S 0 1 Y N N 97.991 -6.770 45.661 -1.297 1.798 -0.261 S10 9P6 26 9P6 C33 C20 C 0 1 N N N 101.048 -9.398 51.597 -4.929 -2.719 1.484 C33 9P6 27 9P6 C19 C21 C 0 1 Y N N 98.350 -10.261 47.310 -4.006 0.348 1.434 C19 9P6 28 9P6 C18 C22 C 0 1 Y N N 97.277 -11.077 46.942 -4.875 1.391 1.675 C18 9P6 29 9P6 C17 C23 C 0 1 Y N N 95.971 -10.719 47.277 -5.491 2.043 0.615 C17 9P6 30 9P6 O20 O3 O 0 1 N N N 94.998 -11.586 46.874 -6.346 3.070 0.857 O20 9P6 31 9P6 C21 C24 C 0 1 N N N 95.227 -12.277 45.659 -6.946 3.697 -0.279 C21 9P6 32 9P6 C16 C25 C 0 1 Y N N 95.744 -9.544 47.985 -5.231 1.652 -0.692 C16 9P6 33 9P6 H1 H1 H 0 1 N N N 101.370 -5.752 48.534 0.043 -2.656 -0.826 H1 9P6 34 9P6 H2 H2 H 0 1 N N N 97.658 -5.175 43.792 0.582 3.501 -0.524 H2 9P6 35 9P6 H3 H3 H 0 1 N N N 98.554 -10.346 51.937 -5.177 -2.820 -1.950 H3 9P6 36 9P6 H4 H4 H 0 1 N N N 98.471 -8.562 51.745 -6.459 -2.839 -0.715 H4 9P6 37 9P6 H5 H5 H 0 1 N N N 97.794 -9.636 50.473 -5.426 -1.402 -0.904 H5 9P6 38 9P6 H6 H6 H 0 1 N N N 100.129 -11.691 50.545 -3.699 -4.999 0.636 H6 9P6 39 9P6 H7 H7 H 0 1 N N N 99.409 -11.031 49.038 -5.391 -5.012 0.085 H7 9P6 40 9P6 H8 H8 H 0 1 N N N 101.176 -10.884 49.329 -4.072 -4.836 -1.096 H8 9P6 41 9P6 H9 H9 H 0 1 N N N 96.631 -7.820 48.908 -4.172 0.298 -1.958 H9 9P6 42 9P6 H10 H10 H 0 1 N N N 98.286 -1.326 44.393 5.219 1.423 -0.826 H10 9P6 43 9P6 H11 H11 H 0 1 N N N 97.615 -1.768 41.551 5.357 0.405 1.805 H11 9P6 44 9P6 H12 H12 H 0 1 N N N 97.147 -0.357 42.560 5.338 -0.968 0.673 H12 9P6 45 9P6 H13 H13 H 0 1 N N N 95.956 -3.160 42.524 7.290 1.372 0.521 H13 9P6 46 9P6 H14 H14 H 0 1 N N N 96.322 -2.650 44.879 7.707 0.019 2.537 H14 9P6 47 9P6 H15 H15 H 0 1 N N N 95.655 -0.996 44.667 7.643 -1.475 1.569 H15 9P6 48 9P6 H16 H16 H 0 1 N N N 93.967 -2.478 45.666 9.658 0.795 1.245 H16 9P6 49 9P6 H17 H17 H 0 1 N N N 94.140 -3.627 44.296 9.988 -0.808 1.944 H17 9P6 50 9P6 H18 H18 H 0 1 N N N 92.657 -1.403 41.907 9.176 0.946 -1.132 H18 9P6 51 9P6 H19 H19 H 0 1 N N N 93.388 -3.022 42.171 9.169 -0.553 -2.092 H19 9P6 52 9P6 H20 H20 H 0 1 N N N 94.960 -1.588 40.961 7.137 -1.317 -0.920 H20 9P6 53 9P6 H21 H21 H 0 1 N N N 94.833 -0.329 42.236 6.858 0.284 -1.648 H21 9P6 54 9P6 H22 H22 H 0 1 N N N 100.855 -3.534 44.299 2.834 1.335 -2.077 H22 9P6 55 9P6 H23 H23 H 0 1 N N N 99.740 -2.588 45.343 2.853 2.708 -0.945 H23 9P6 56 9P6 H24 H24 H 0 1 N N N 100.966 -10.239 52.301 -5.078 -1.642 1.563 H24 9P6 57 9P6 H25 H25 H 0 1 N N N 102.042 -9.409 51.126 -5.868 -3.231 1.696 H25 9P6 58 9P6 H26 H26 H 0 1 N N N 100.910 -8.451 52.139 -4.173 -3.035 2.202 H26 9P6 59 9P6 H27 H27 H 0 1 N N N 99.357 -10.547 47.046 -3.527 -0.158 2.259 H27 9P6 60 9P6 H28 H28 H 0 1 N N N 97.460 -11.990 46.395 -5.080 1.698 2.690 H28 9P6 61 9P6 H29 H29 H 0 1 N N N 94.375 -12.940 45.447 -7.605 4.498 0.054 H29 9P6 62 9P6 H30 H30 H 0 1 N N N 95.339 -11.551 44.840 -6.167 4.109 -0.919 H30 9P6 63 9P6 H31 H31 H 0 1 N N N 96.145 -12.877 45.746 -7.523 2.960 -0.837 H31 9P6 64 9P6 H32 H32 H 0 1 N N N 94.736 -9.261 48.250 -5.712 2.161 -1.513 H32 9P6 65 # 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 9P6 C28 C29 SING N N 1 9P6 C28 C27 SING N N 2 9P6 O25 C23 DOUB N N 3 9P6 C29 O30 SING N N 4 9P6 C26 C27 SING N N 5 9P6 C26 N24 SING N N 6 9P6 C27 C32 SING N N 7 9P6 C23 N24 SING N N 8 9P6 C23 C22 SING N N 9 9P6 O30 C31 SING N N 10 9P6 C32 C31 SING N N 11 9P6 C22 C8 SING N N 12 9P6 C9 C8 DOUB Y N 13 9P6 C9 S10 SING Y N 14 9P6 C8 N7 SING Y N 15 9P6 C21 O20 SING N N 16 9P6 S10 C6 SING Y N 17 9P6 N7 C6 DOUB Y N 18 9P6 C6 C4 SING N N 19 9P6 O20 C17 SING N N 20 9P6 C18 C17 DOUB Y N 21 9P6 C18 C19 SING Y N 22 9P6 C17 C16 SING Y N 23 9P6 C19 C14 DOUB Y N 24 9P6 C4 C5 DOUB Y N 25 9P6 C4 C3 SING Y N 26 9P6 C16 C15 DOUB Y N 27 9P6 C14 C15 SING Y N 28 9P6 C14 C5 SING N N 29 9P6 C5 N1 SING Y N 30 9P6 C3 N2 DOUB Y N 31 9P6 N1 N2 SING Y N 32 9P6 N1 C11 SING N N 33 9P6 C13 C11 SING N N 34 9P6 C11 C12 SING N N 35 9P6 C11 C33 SING N N 36 9P6 C3 H1 SING N N 37 9P6 C9 H2 SING N N 38 9P6 C12 H3 SING N N 39 9P6 C12 H4 SING N N 40 9P6 C12 H5 SING N N 41 9P6 C13 H6 SING N N 42 9P6 C13 H7 SING N N 43 9P6 C13 H8 SING N N 44 9P6 C15 H9 SING N N 45 9P6 N24 H10 SING N N 46 9P6 C26 H11 SING N N 47 9P6 C26 H12 SING N N 48 9P6 C27 H13 SING N N 49 9P6 C32 H14 SING N N 50 9P6 C32 H15 SING N N 51 9P6 C31 H16 SING N N 52 9P6 C31 H17 SING N N 53 9P6 C29 H18 SING N N 54 9P6 C29 H19 SING N N 55 9P6 C28 H20 SING N N 56 9P6 C28 H21 SING N N 57 9P6 C22 H22 SING N N 58 9P6 C22 H23 SING N N 59 9P6 C33 H24 SING N N 60 9P6 C33 H25 SING N N 61 9P6 C33 H26 SING N N 62 9P6 C19 H27 SING N N 63 9P6 C18 H28 SING N N 64 9P6 C21 H29 SING N N 65 9P6 C21 H30 SING N N 66 9P6 C21 H31 SING N N 67 9P6 C16 H32 SING N N 68 # 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 9P6 InChI InChI 1.03 "InChI=1S/C25H32N4O3S/c1-25(2,3)29-23(18-5-7-20(31-4)8-6-18)21(15-27-29)24-28-19(16-33-24)13-22(30)26-14-17-9-11-32-12-10-17/h5-8,15-17H,9-14H2,1-4H3,(H,26,30)" 9P6 InChIKey InChI 1.03 SRKLUIJNVCRLFZ-UHFFFAOYSA-N 9P6 SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1)c2n(ncc2c3scc(CC(=O)NCC4CCOCC4)n3)C(C)(C)C" 9P6 SMILES CACTVS 3.385 "COc1ccc(cc1)c2n(ncc2c3scc(CC(=O)NCC4CCOCC4)n3)C(C)(C)C" 9P6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)n1c(c(cn1)c2nc(cs2)CC(=O)NCC3CCOCC3)c4ccc(cc4)OC" 9P6 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C)n1c(c(cn1)c2nc(cs2)CC(=O)NCC3CCOCC3)c4ccc(cc4)OC" # 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 9P6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[2-[1-~{tert}-butyl-5-(4-methoxyphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-~{N}-(oxan-4-ylmethyl)ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9P6 "Create component" 2018-06-17 RCSB 9P6 "Initial release" 2018-12-12 RCSB #