data_O25 # _chem_comp.id O25 _chem_comp.name "2-[({4-[(ethylamino)methyl]-3-(trifluoromethyl)-1H-pyrazol-1-yl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H22 F3 N5 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-07-30 _chem_comp.pdbx_modified_date 2011-06-04 _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 429.460 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O25 _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 3O6H _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 O25 C1 C1 C 0 1 Y N N 1.997 -3.103 16.537 3.961 1.008 -0.228 C1 O25 1 O25 C2 C2 C 0 1 N N N 1.980 -4.583 16.395 5.319 0.935 -0.878 C2 O25 2 O25 N5 N5 N 0 1 N N N 3.025 -5.136 17.233 5.384 -0.249 -1.745 N5 O25 3 O25 C10 C10 C 0 1 N N N 2.625 -6.266 18.066 6.697 -0.352 -2.396 C10 O25 4 O25 C13 C13 C 0 1 N N N 3.516 -6.345 19.294 6.727 -1.594 -3.289 C13 O25 5 O25 C14 C14 C 0 1 Y N N 1.465 -2.220 15.634 2.929 1.788 -0.626 C14 O25 6 O25 N16 N16 N 0 1 Y N N 1.687 -0.981 16.128 1.895 1.558 0.209 N16 O25 7 O25 C17 C17 C 0 1 N N N 1.302 0.278 15.550 0.576 2.193 0.142 C17 O25 8 O25 C20 C20 C 0 1 N N N -0.194 0.363 15.603 -0.490 1.129 0.072 C20 O25 9 O25 N21 N21 N 0 1 N N N -0.653 1.633 15.344 -1.789 1.481 0.003 N21 O25 10 O25 C23 C23 C 0 1 Y N N -1.373 2.425 16.205 -2.770 0.503 -0.061 C23 O25 11 O25 C24 C24 C 0 1 Y N N -1.531 3.791 16.339 -4.112 0.751 -0.133 C24 O25 12 O25 C25 C25 C 0 1 N N N -0.818 4.701 15.457 -4.681 2.102 -0.151 C25 O25 13 O25 N26 N26 N 0 1 N N N -1.089 6.033 15.560 -5.008 2.712 1.006 N26 O25 14 O25 O29 O29 O 0 1 N N N 0.016 4.265 14.672 -4.858 2.674 -1.211 O29 O25 15 O25 C30 C30 C 0 1 Y N N -2.433 4.083 17.446 -4.918 -0.454 -0.190 C30 O25 16 O25 C31 C31 C 0 1 N N N -2.875 5.427 17.961 -6.436 -0.461 -0.274 C31 O25 17 O25 C34 C34 C 0 1 N N N -3.996 5.313 19.006 -6.898 -1.843 -0.740 C34 O25 18 O25 C37 C37 C 0 1 N N N -3.880 4.121 19.954 -6.233 -2.915 0.129 C37 O25 19 O25 C40 C40 C 0 1 N N N -3.822 2.790 19.192 -4.740 -2.973 -0.205 C40 O25 20 O25 C43 C43 C 0 1 Y N N -2.885 2.914 18.038 -4.175 -1.567 -0.160 C43 O25 21 O25 S44 S44 S 0 1 Y N N -2.262 1.520 17.326 -2.467 -1.173 -0.068 S44 O25 22 O25 O45 O45 O 0 1 N N N -0.868 -0.630 15.855 -0.178 -0.043 0.078 O45 O25 23 O25 N46 N46 N 0 1 Y N N 2.318 -0.966 17.307 2.304 0.606 1.152 N46 O25 24 O25 C47 C47 C 0 1 Y N N 2.538 -2.259 17.572 3.543 0.277 0.889 C47 O25 25 O25 C48 C48 C 0 1 N N N 3.226 -2.624 18.851 4.373 -0.721 1.653 C48 O25 26 O25 F49 F49 F 0 1 N N N 4.524 -3.023 18.746 5.293 -1.323 0.787 F49 O25 27 O25 F50 F50 F 0 1 N N N 2.471 -3.560 19.474 5.061 -0.067 2.681 F50 O25 28 O25 F51 F51 F 0 1 N N N 3.299 -1.568 19.688 3.538 -1.701 2.200 F51 O25 29 O25 H2 H2 H 0 1 N N N 1.002 -4.977 16.710 5.485 1.832 -1.474 H2 O25 30 O25 H2A H2A H 0 1 N N N 2.159 -4.859 15.345 6.087 0.864 -0.107 H2A O25 31 O25 HN5 HN5 H 0 1 N N N 3.760 -5.450 16.632 5.170 -1.088 -1.228 HN5 O25 32 O25 H10 H10 H 0 1 N N N 1.580 -6.133 18.383 6.873 0.536 -3.003 H10 O25 33 O25 H10A H10A H 0 0 N N N 2.720 -7.196 17.487 7.474 -0.433 -1.637 H10A O25 34 O25 H13 H13 H 0 1 N N N 3.209 -7.198 19.916 7.701 -1.671 -3.773 H13 O25 35 O25 H13A H13A H 0 0 N N N 4.562 -6.478 18.980 6.551 -2.482 -2.682 H13A O25 36 O25 H13B H13B H 0 0 N N N 3.423 -5.415 19.875 5.949 -1.514 -4.049 H13B O25 37 O25 H14 H14 H 0 1 N N N 0.966 -2.466 14.708 2.933 2.471 -1.462 H14 O25 38 O25 H17 H17 H 0 1 N N N 1.748 1.107 16.119 0.421 2.804 1.031 H17 O25 39 O25 H17A H17A H 0 0 N N N 1.647 0.336 14.507 0.520 2.822 -0.746 H17A O25 40 O25 HN21 HN21 H 0 0 N N N -0.443 2.016 14.444 -2.038 2.418 -0.001 HN21 O25 41 O25 HN26 HN26 H 0 0 N N N -0.601 6.689 14.984 -4.866 2.256 1.850 HN26 O25 42 O25 HN2A HN2A H 0 0 N N N -1.776 6.355 16.212 -5.384 3.606 0.993 HN2A O25 43 O25 H31 H31 H 0 1 N N N -2.011 5.924 18.428 -6.858 -0.247 0.708 H31 O25 44 O25 H31A H31A H 0 0 N N N -3.247 6.021 17.113 -6.766 0.294 -0.988 H31A O25 45 O25 H34 H34 H 0 1 N N N -3.976 6.228 19.617 -7.981 -1.917 -0.645 H34 O25 46 O25 H34A H34A H 0 0 N N N -4.948 5.216 18.464 -6.612 -1.990 -1.782 H34A O25 47 O25 H37 H37 H 0 1 N N N -2.959 4.229 20.546 -6.362 -2.663 1.181 H37 O25 48 O25 H37A H37A H 0 0 N N N -4.758 4.110 20.616 -6.691 -3.884 -0.073 H37A O25 49 O25 H40 H40 H 0 1 N N N -3.468 1.997 19.867 -4.226 -3.597 0.527 H40 O25 50 O25 H40A H40A H 0 0 N N N -4.826 2.536 18.822 -4.604 -3.392 -1.202 H40A O25 51 # 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 O25 C14 C1 DOUB Y N 1 O25 C2 C1 SING N N 2 O25 C1 C47 SING Y N 3 O25 C2 N5 SING N N 4 O25 C2 H2 SING N N 5 O25 C2 H2A SING N N 6 O25 N5 C10 SING N N 7 O25 N5 HN5 SING N N 8 O25 C10 C13 SING N N 9 O25 C10 H10 SING N N 10 O25 C10 H10A SING N N 11 O25 C13 H13 SING N N 12 O25 C13 H13A SING N N 13 O25 C13 H13B SING N N 14 O25 C14 N16 SING Y N 15 O25 C14 H14 SING N N 16 O25 C17 N16 SING N N 17 O25 N16 N46 SING Y N 18 O25 C17 C20 SING N N 19 O25 C17 H17 SING N N 20 O25 C17 H17A SING N N 21 O25 N21 C20 SING N N 22 O25 C20 O45 DOUB N N 23 O25 N21 C23 SING N N 24 O25 N21 HN21 SING N N 25 O25 C23 C24 DOUB Y N 26 O25 C23 S44 SING Y N 27 O25 C25 C24 SING N N 28 O25 C24 C30 SING Y N 29 O25 O29 C25 DOUB N N 30 O25 C25 N26 SING N N 31 O25 N26 HN26 SING N N 32 O25 N26 HN2A SING N N 33 O25 C30 C31 SING N N 34 O25 C30 C43 DOUB Y N 35 O25 C31 C34 SING N N 36 O25 C31 H31 SING N N 37 O25 C31 H31A SING N N 38 O25 C34 C37 SING N N 39 O25 C34 H34 SING N N 40 O25 C34 H34A SING N N 41 O25 C40 C37 SING N N 42 O25 C37 H37 SING N N 43 O25 C37 H37A SING N N 44 O25 C43 C40 SING N N 45 O25 C40 H40 SING N N 46 O25 C40 H40A SING N N 47 O25 S44 C43 SING Y N 48 O25 N46 C47 DOUB Y N 49 O25 C47 C48 SING N N 50 O25 F49 C48 SING N N 51 O25 C48 F50 SING N N 52 O25 C48 F51 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 O25 SMILES ACDLabs 12.01 "FC(F)(F)c1nn(cc1CNCC)CC(=O)Nc2sc3c(c2C(=O)N)CCCC3" O25 SMILES_CANONICAL CACTVS 3.370 "CCNCc1cn(CC(=O)Nc2sc3CCCCc3c2C(N)=O)nc1C(F)(F)F" O25 SMILES CACTVS 3.370 "CCNCc1cn(CC(=O)Nc2sc3CCCCc3c2C(N)=O)nc1C(F)(F)F" O25 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCNCc1cn(nc1C(F)(F)F)CC(=O)Nc2c(c3c(s2)CCCC3)C(=O)N" O25 SMILES "OpenEye OEToolkits" 1.7.0 "CCNCc1cn(nc1C(F)(F)F)CC(=O)Nc2c(c3c(s2)CCCC3)C(=O)N" O25 InChI InChI 1.03 "InChI=1S/C18H22F3N5O2S/c1-2-23-7-10-8-26(25-15(10)18(19,20)21)9-13(27)24-17-14(16(22)28)11-5-3-4-6-12(11)29-17/h8,23H,2-7,9H2,1H3,(H2,22,28)(H,24,27)" O25 InChIKey InChI 1.03 MEANENDBNRVQSP-UHFFFAOYSA-N # 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 O25 "SYSTEMATIC NAME" ACDLabs 12.01 "2-[({4-[(ethylamino)methyl]-3-(trifluoromethyl)-1H-pyrazol-1-yl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide" O25 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-[2-[4-(ethylaminomethyl)-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 O25 "Create component" 2010-07-30 RCSB O25 "Modify aromatic_flag" 2011-06-04 RCSB O25 "Modify descriptor" 2011-06-04 RCSB #