data_8SR # _chem_comp.id 8SR _chem_comp.name "2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H17 F3 N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-11 _chem_comp.pdbx_modified_date 2018-01-12 _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 386.392 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8SR _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 5YBF _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 8SR C4 C1 C 0 1 Y N N 30.114 -11.048 20.808 3.628 -1.483 0.252 C4 8SR 1 8SR C5 C2 C 0 1 Y N N 34.967 -16.753 20.496 -4.528 -0.069 -0.036 C5 8SR 2 8SR C6 C3 C 0 1 Y N N 33.740 -17.208 18.699 -3.268 0.983 1.466 C6 8SR 3 8SR C7 C4 C 0 1 Y N N 31.727 -11.984 19.228 2.032 0.421 -0.056 C7 8SR 4 8SR C8 C5 C 0 1 N N N 32.670 -9.879 18.394 3.773 2.109 -0.641 C8 8SR 5 8SR C10 C6 C 0 1 N N N 30.584 -8.661 20.451 5.763 -0.251 -0.270 C10 8SR 6 8SR C13 C7 C 0 1 N N N 28.606 -9.405 21.716 5.737 -2.740 -0.086 C13 8SR 7 8SR C15 C8 C 0 1 N N N 33.628 -14.838 17.909 -1.451 1.819 -0.049 C15 8SR 8 8SR C1 C9 C 0 1 Y N N 34.333 -17.804 19.786 -4.402 0.260 1.318 C1 8SR 9 8SR C2 C10 C 0 1 Y N N 31.763 -10.605 19.236 3.340 0.758 -0.270 C2 8SR 10 8SR C3 C11 C 0 1 Y N N 30.824 -10.075 20.160 4.257 -0.352 -0.091 C3 8SR 11 8SR C9 C12 C 0 1 N N N 32.416 -14.164 18.477 -0.290 0.865 0.068 C9 8SR 12 8SR C11 C13 C 0 1 N N N 29.070 -10.833 21.820 4.326 -2.806 0.506 C11 8SR 13 8SR C12 C14 C 0 1 N N N 29.816 -8.496 21.739 6.422 -1.459 0.400 C12 8SR 14 8SR C14 C15 C 0 1 N N N 32.940 -17.752 17.586 -2.736 1.545 2.759 C14 8SR 15 8SR C16 C16 C 0 1 N N N 35.758 -16.853 21.741 -5.647 -0.870 -0.650 C16 8SR 16 8SR N17 N1 N 0 1 Y N N 34.782 -15.575 19.894 -3.509 0.442 -0.678 N17 8SR 17 8SR N18 N2 N 0 1 Y N N 34.039 -15.882 18.815 -2.698 1.109 0.250 N18 8SR 18 8SR N19 N3 N 0 1 N N N 32.203 -8.647 18.050 3.858 2.455 -1.941 N19 8SR 19 8SR N20 N4 N 0 1 N N N 32.526 -12.807 18.451 0.964 1.298 -0.164 N20 8SR 20 8SR O21 O1 O 0 1 N N N 33.723 -10.353 17.999 4.055 2.917 0.224 O21 8SR 21 8SR O22 O2 O 0 1 N N N 31.460 -14.802 18.874 -0.485 -0.294 0.371 O22 8SR 22 8SR F23 F1 F 0 1 N N N 35.881 -18.128 22.166 -6.674 -0.007 -1.047 F23 8SR 23 8SR F24 F2 F 0 1 N N N 37.018 -16.361 21.597 -5.166 -1.566 -1.764 F24 8SR 24 8SR F25 F3 F 0 1 N N N 35.212 -16.192 22.780 -6.141 -1.780 0.291 F25 8SR 25 8SR S26 S1 S 0 1 Y N N 30.560 -12.627 20.326 1.895 -1.225 0.358 S26 8SR 26 8SR H1 H1 H 0 1 N N N 31.550 -8.143 20.540 6.005 -0.246 -1.333 H1 8SR 27 8SR H2 H2 H 0 1 N N N 30.005 -8.218 19.628 6.127 0.667 0.191 H2 8SR 28 8SR H3 H3 H 0 1 N N N 27.949 -9.167 22.565 6.310 -3.607 0.242 H3 8SR 29 8SR H4 H4 H 0 1 N N N 28.055 -9.263 20.775 5.676 -2.730 -1.174 H4 8SR 30 8SR H5 H5 H 0 1 N N N 33.385 -15.273 16.928 -1.321 2.638 0.659 H5 8SR 31 8SR H6 H6 H 0 1 N N N 34.440 -14.105 17.794 -1.493 2.217 -1.062 H6 8SR 32 8SR H7 H7 H 0 1 N N N 34.319 -18.852 20.045 -5.089 -0.013 2.105 H7 8SR 33 8SR H8 H8 H 0 1 N N N 28.226 -11.514 21.636 4.387 -2.986 1.579 H8 8SR 34 8SR H9 H9 H 0 1 N N N 29.479 -11.020 22.824 3.767 -3.611 0.029 H9 8SR 35 8SR H10 H10 H 0 1 N N N 30.461 -8.763 22.589 7.479 -1.489 0.138 H10 8SR 36 8SR H11 H11 H 0 1 N N N 29.489 -7.451 21.841 6.316 -1.377 1.482 H11 8SR 37 8SR H12 H12 H 0 1 N N N 33.607 -18.034 16.758 -3.138 2.547 2.913 H12 8SR 38 8SR H13 H13 H 0 1 N N N 32.389 -18.639 17.930 -3.037 0.902 3.586 H13 8SR 39 8SR H14 H14 H 0 1 N N N 32.227 -16.989 17.240 -1.648 1.594 2.714 H14 8SR 40 8SR H15 H15 H 0 1 N N N 32.734 -8.065 17.434 3.634 1.811 -2.631 H15 8SR 41 8SR H16 H16 H 0 1 N N N 31.329 -8.324 18.414 4.145 3.349 -2.187 H16 8SR 42 8SR H17 H17 H 0 1 N N N 33.208 -12.390 17.850 1.120 2.225 -0.406 H17 8SR 43 # 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 8SR C14 C6 SING N N 1 8SR C15 C9 SING N N 2 8SR C15 N18 SING N N 3 8SR O21 C8 DOUB N N 4 8SR N19 C8 SING N N 5 8SR C8 C2 SING N N 6 8SR N20 C9 SING N N 7 8SR N20 C7 SING N N 8 8SR C9 O22 DOUB N N 9 8SR C6 N18 SING Y N 10 8SR C6 C1 DOUB Y N 11 8SR N18 N17 SING Y N 12 8SR C7 C2 DOUB Y N 13 8SR C7 S26 SING Y N 14 8SR C2 C3 SING Y N 15 8SR C1 C5 SING Y N 16 8SR N17 C5 DOUB Y N 17 8SR C3 C10 SING N N 18 8SR C3 C4 DOUB Y N 19 8SR S26 C4 SING Y N 20 8SR C10 C12 SING N N 21 8SR C5 C16 SING N N 22 8SR C4 C11 SING N N 23 8SR F24 C16 SING N N 24 8SR C13 C12 SING N N 25 8SR C13 C11 SING N N 26 8SR C16 F23 SING N N 27 8SR C16 F25 SING N N 28 8SR C10 H1 SING N N 29 8SR C10 H2 SING N N 30 8SR C13 H3 SING N N 31 8SR C13 H4 SING N N 32 8SR C15 H5 SING N N 33 8SR C15 H6 SING N N 34 8SR C1 H7 SING N N 35 8SR C11 H8 SING N N 36 8SR C11 H9 SING N N 37 8SR C12 H10 SING N N 38 8SR C12 H11 SING N N 39 8SR C14 H12 SING N N 40 8SR C14 H13 SING N N 41 8SR C14 H14 SING N N 42 8SR N19 H15 SING N N 43 8SR N19 H16 SING N N 44 8SR N20 H17 SING N N 45 # 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 8SR InChI InChI 1.03 "InChI=1S/C16H17F3N4O2S/c1-8-6-11(16(17,18)19)22-23(8)7-12(24)21-15-13(14(20)25)9-4-2-3-5-10(9)26-15/h6H,2-5,7H2,1H3,(H2,20,25)(H,21,24)" 8SR InChIKey InChI 1.03 PHLXSNIEQIKENK-UHFFFAOYSA-N 8SR SMILES_CANONICAL CACTVS 3.385 "Cc1cc(nn1CC(=O)Nc2sc3CCCCc3c2C(N)=O)C(F)(F)F" 8SR SMILES CACTVS 3.385 "Cc1cc(nn1CC(=O)Nc2sc3CCCCc3c2C(N)=O)C(F)(F)F" 8SR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(nn1CC(=O)Nc2c(c3c(s2)CCCC3)C(=O)N)C(F)(F)F" 8SR SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(nn1CC(=O)Nc2c(c3c(s2)CCCC3)C(=O)N)C(F)(F)F" # 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 8SR "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8SR "Create component" 2017-09-11 PDBJ 8SR "Initial release" 2018-01-17 RCSB #