data_DYU # _chem_comp.id DYU _chem_comp.name "~{N}-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,4-dimethyl-benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H23 N3 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-09-20 _chem_comp.pdbx_modified_date 2020-03-27 _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 377.503 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DYU _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 6KX6 _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 DYU C10 C1 C 0 1 Y N N 19.771 17.699 24.807 -1.090 0.712 -0.331 C10 DYU 1 DYU C15 C2 C 0 1 Y N N 20.815 18.821 26.867 -2.053 -1.544 -0.156 C15 DYU 2 DYU C17 C3 C 0 1 Y N N 22.014 18.688 28.954 -1.300 -3.575 -1.185 C17 DYU 3 DYU C20 C4 C 0 1 Y N N 21.712 19.794 26.422 -2.673 -2.282 0.843 C20 DYU 4 DYU C21 C5 C 0 1 N N N 21.604 20.455 25.046 -3.421 -1.579 1.946 C21 DYU 5 DYU C22 C6 C 0 1 N N N 24.046 20.105 29.411 -1.845 -5.813 -0.205 C22 DYU 6 DYU C26 C7 C 0 1 N N N 26.423 17.533 20.353 6.694 -0.628 -0.704 C26 DYU 7 DYU C01 C8 C 0 1 Y N N 23.606 17.930 22.842 3.595 0.727 0.969 C01 DYU 8 DYU C02 C9 C 0 1 Y N N 24.877 17.875 22.313 4.914 0.417 0.710 C02 DYU 9 DYU C03 C10 C 0 1 Y N N 25.035 17.599 20.966 5.251 -0.294 -0.428 C03 DYU 10 DYU C04 C11 C 0 1 Y N N 23.935 17.388 20.157 4.268 -0.698 -1.314 C04 DYU 11 DYU C05 C12 C 0 1 Y N N 22.659 17.444 20.684 2.945 -0.396 -1.067 C05 DYU 12 DYU C06 C13 C 0 1 Y N N 22.506 17.702 22.031 2.598 0.317 0.082 C06 DYU 13 DYU C07 C14 C 0 1 N N N 21.130 17.807 22.666 1.183 0.645 0.352 C07 DYU 14 DYU C11 C15 C 0 1 Y N N 18.515 17.365 24.434 -1.589 1.990 -0.241 C11 DYU 15 DYU C12 C16 C 0 1 Y N N 17.542 17.796 25.620 -2.949 1.900 0.006 C12 DYU 16 DYU C16 C17 C 0 1 Y N N 20.979 18.281 28.131 -1.365 -2.196 -1.171 C16 DYU 17 DYU C18 C18 C 0 1 Y N N 22.901 19.649 28.510 -1.918 -4.307 -0.188 C18 DYU 18 DYU C19 C19 C 0 1 Y N N 22.746 20.199 27.250 -2.604 -3.662 0.824 C19 DYU 19 DYU C23 C20 C 0 1 N N N 16.040 17.407 25.238 -3.682 3.227 0.138 C23 DYU 20 DYU C25 C21 C 0 1 N N N 17.661 16.692 23.265 -1.032 3.403 -0.342 C25 DYU 21 DYU C27 C22 C 0 1 N N N 26.088 18.113 23.212 5.991 0.854 1.670 C27 DYU 22 DYU N09 N1 N 0 1 N N N 21.018 17.552 24.087 0.238 0.360 -0.566 N09 DYU 23 DYU N13 N2 N 0 1 Y N N 18.292 18.336 26.555 -3.276 0.618 0.065 N13 DYU 24 DYU N14 N3 N 0 1 Y N N 19.693 18.320 26.085 -2.125 -0.145 -0.143 N14 DYU 25 DYU O08 O1 O 0 1 N N N 20.193 18.116 22.012 0.871 1.173 1.402 O08 DYU 26 DYU S24 S1 S 0 1 N N N 16.178 16.326 23.964 -2.524 4.431 -0.615 S24 DYU 27 DYU H1 H1 H 0 1 N N N 22.128 18.257 29.938 -0.765 -4.082 -1.974 H1 DYU 28 DYU H2 H2 H 0 1 N N N 20.971 21.352 25.118 -4.459 -1.437 1.648 H2 DYU 29 DYU H3 H3 H 0 1 N N N 22.607 20.741 24.697 -3.383 -2.183 2.853 H3 DYU 30 DYU H4 H4 H 0 1 N N N 21.156 19.747 24.333 -2.961 -0.609 2.136 H4 DYU 31 DYU H5 H5 H 0 1 N N N 23.714 20.956 30.024 -0.966 -6.140 0.351 H5 DYU 32 DYU H6 H6 H 0 1 N N N 24.348 19.276 30.068 -2.742 -6.225 0.257 H6 DYU 33 DYU H7 H7 H 0 1 N N N 24.901 20.412 28.790 -1.774 -6.161 -1.235 H7 DYU 34 DYU H8 H8 H 0 1 N N N 26.714 18.532 19.995 6.937 -1.589 -0.251 H8 DYU 35 DYU H9 H9 H 0 1 N N N 27.143 17.191 21.111 6.855 -0.682 -1.780 H9 DYU 36 DYU H10 H10 H 0 1 N N N 26.418 16.828 19.509 7.334 0.146 -0.279 H10 DYU 37 DYU H11 H11 H 0 1 N N N 23.467 18.151 23.890 3.333 1.282 1.858 H11 DYU 38 DYU H12 H12 H 0 1 N N N 24.073 17.178 19.107 4.538 -1.250 -2.203 H12 DYU 39 DYU H13 H13 H 0 1 N N N 21.797 17.289 20.053 2.180 -0.712 -1.760 H13 DYU 40 DYU H14 H14 H 0 1 N N N 20.287 17.529 28.481 -0.882 -1.624 -1.950 H14 DYU 41 DYU H15 H15 H 0 1 N N N 23.439 20.953 26.908 -3.086 -4.236 1.601 H15 DYU 42 DYU H16 H16 H 0 1 N N N 15.477 18.300 24.928 -4.622 3.203 -0.412 H16 DYU 43 DYU H17 H17 H 0 1 N N N 15.535 16.934 26.093 -3.859 3.465 1.187 H17 DYU 44 DYU H18 H18 H 0 1 N N N 18.154 15.778 22.903 -0.534 3.687 0.586 H18 DYU 45 DYU H19 H19 H 0 1 N N N 17.531 17.394 22.428 -0.348 3.487 -1.186 H19 DYU 46 DYU H20 H20 H 0 1 N N N 26.337 19.184 23.217 6.145 0.079 2.420 H20 DYU 47 DYU H21 H21 H 0 1 N N N 25.854 17.786 24.236 6.919 1.021 1.123 H21 DYU 48 DYU H22 H22 H 0 1 N N N 26.946 17.539 22.831 5.687 1.779 2.160 H22 DYU 49 DYU H23 H23 H 0 1 N N N 21.833 17.263 24.590 0.482 -0.090 -1.390 H23 DYU 50 # # 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 DYU C04 C05 DOUB Y N 1 DYU C04 C03 SING Y N 2 DYU C26 C03 SING N N 3 DYU C05 C06 SING Y N 4 DYU C03 C02 DOUB Y N 5 DYU O08 C07 DOUB N N 6 DYU C06 C07 SING N N 7 DYU C06 C01 DOUB Y N 8 DYU C02 C01 SING Y N 9 DYU C02 C27 SING N N 10 DYU C07 N09 SING N N 11 DYU C25 S24 SING N N 12 DYU C25 C11 SING N N 13 DYU S24 C23 SING N N 14 DYU N09 C10 SING N N 15 DYU C11 C10 DOUB Y N 16 DYU C11 C12 SING Y N 17 DYU C10 N14 SING Y N 18 DYU C21 C20 SING N N 19 DYU C23 C12 SING N N 20 DYU C12 N13 DOUB Y N 21 DYU N14 N13 SING Y N 22 DYU N14 C15 SING N N 23 DYU C20 C15 DOUB Y N 24 DYU C20 C19 SING Y N 25 DYU C15 C16 SING Y N 26 DYU C19 C18 DOUB Y N 27 DYU C16 C17 DOUB Y N 28 DYU C18 C17 SING Y N 29 DYU C18 C22 SING N N 30 DYU C17 H1 SING N N 31 DYU C21 H2 SING N N 32 DYU C21 H3 SING N N 33 DYU C21 H4 SING N N 34 DYU C22 H5 SING N N 35 DYU C22 H6 SING N N 36 DYU C22 H7 SING N N 37 DYU C26 H8 SING N N 38 DYU C26 H9 SING N N 39 DYU C26 H10 SING N N 40 DYU C01 H11 SING N N 41 DYU C04 H12 SING N N 42 DYU C05 H13 SING N N 43 DYU C16 H14 SING N N 44 DYU C19 H15 SING N N 45 DYU C23 H16 SING N N 46 DYU C23 H17 SING N N 47 DYU C25 H18 SING N N 48 DYU C25 H19 SING N N 49 DYU C27 H20 SING N N 50 DYU C27 H21 SING N N 51 DYU C27 H22 SING N N 52 DYU N09 H23 SING N N 53 # # 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 DYU InChI InChI 1.03 "InChI=1S/C22H23N3OS/c1-13-5-8-20(16(4)9-13)25-21(18-11-27-12-19(18)24-25)23-22(26)17-7-6-14(2)15(3)10-17/h5-10H,11-12H2,1-4H3,(H,23,26)" DYU InChIKey InChI 1.03 FJKKXWLUKJOWNU-UHFFFAOYSA-N DYU SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(n2nc3CSCc3c2NC(=O)c4ccc(C)c(C)c4)c(C)c1" DYU SMILES CACTVS 3.385 "Cc1ccc(n2nc3CSCc3c2NC(=O)c4ccc(C)c(C)c4)c(C)c1" DYU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(c(c1)C)n2c(c3c(n2)CSC3)NC(=O)c4ccc(c(c4)C)C" DYU SMILES "OpenEye OEToolkits" 2.0.7 "Cc1ccc(c(c1)C)n2c(c3c(n2)CSC3)NC(=O)c4ccc(c(c4)C)C" # _pdbx_chem_comp_identifier.comp_id DYU _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 "~{N}-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,4-dimethyl-benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DYU "Create component" 2019-09-20 PDBJ DYU "Initial release" 2020-04-01 RCSB ##