data_25Z # _chem_comp.id 25Z _chem_comp.name "[4-amino-2-(phenylamino)-1,3-thiazol-5-yl][3-(trifluoromethyl)phenyl]methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H12 F3 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 2011-04-28 _chem_comp.pdbx_modified_date 2012-10-26 _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 363.357 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 25Z _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 3RPR _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 25Z C1 C1 C 0 1 Y N N 94.683 76.997 -46.104 -4.095 1.713 -0.429 C1 25Z 1 25Z F1 F1 F 0 1 N N N 94.321 80.500 -44.969 -6.580 1.108 0.325 F1 25Z 2 25Z N1 N1 N 0 1 Y N N 91.731 81.829 -51.110 2.657 -0.804 -0.201 N1 25Z 3 25Z O1 O1 O 0 1 N N N 94.653 78.689 -50.924 -1.169 -2.306 -0.498 O1 25Z 4 25Z S1 S1 S 0 1 Y N N 91.955 80.739 -48.784 0.931 0.969 0.069 S1 25Z 5 25Z C2 C2 C 0 1 Y N N 94.521 78.451 -46.064 -4.335 0.416 -0.014 C2 25Z 6 25Z F2 F2 F 0 1 N N N 95.861 79.040 -44.276 -5.676 -0.431 1.752 F2 25Z 7 25Z N2 N2 N 0 1 N N N 90.225 82.694 -49.523 3.641 1.310 0.234 N2 25Z 8 25Z C3 C3 C 0 1 Y N N 94.287 79.134 -47.336 -3.310 -0.508 -0.000 C3 25Z 9 25Z F3 F3 F 0 1 N N N 93.690 78.619 -43.901 -6.183 -1.024 -0.395 F3 25Z 10 25Z N3 N3 N 0 1 N N N 93.368 80.696 -52.405 1.493 -2.829 -0.626 N3 25Z 11 25Z C4 C4 C 0 1 Y N N 94.210 78.418 -48.616 -2.030 -0.131 -0.407 C4 25Z 12 25Z C5 C5 C 0 1 Y N N 94.383 76.958 -48.582 -1.795 1.180 -0.825 C5 25Z 13 25Z C6 C6 C 0 1 Y N N 94.615 76.268 -47.342 -2.828 2.094 -0.834 C6 25Z 14 25Z C7 C7 C 0 1 N N N 94.597 79.146 -44.812 -5.719 0.010 0.425 C7 25Z 15 25Z C8 C8 C 0 1 N N N 93.982 79.087 -49.826 -0.925 -1.116 -0.394 C8 25Z 16 25Z C9 C9 C 0 1 Y N N 92.966 80.204 -50.040 0.406 -0.680 -0.262 C9 25Z 17 25Z C10 C10 C 0 1 Y N N 91.221 81.854 -49.847 2.566 0.473 0.036 C10 25Z 18 25Z C11 C11 C 0 1 Y N N 92.716 80.905 -51.226 1.537 -1.468 -0.368 C11 25Z 19 25Z C12 C12 C 0 1 Y N N 89.416 82.710 -48.362 4.937 0.788 0.262 C12 25Z 20 25Z C13 C13 C 0 1 Y N N 89.097 81.538 -47.509 6.005 1.551 -0.194 C13 25Z 21 25Z C14 C14 C 0 1 Y N N 88.260 81.670 -46.338 7.284 1.033 -0.165 C14 25Z 22 25Z C15 C15 C 0 1 Y N N 87.723 82.958 -45.988 7.504 -0.244 0.318 C15 25Z 23 25Z C16 C16 C 0 1 Y N N 88.012 84.110 -46.797 6.443 -1.007 0.774 C16 25Z 24 25Z C17 C17 C 0 1 Y N N 88.848 83.987 -47.967 5.162 -0.492 0.752 C17 25Z 25 25Z H1 H1 H 0 1 N N N 94.857 76.460 -45.184 -4.902 2.431 -0.442 H1 25Z 26 25Z HN2 HN2 H 0 1 N N N 90.027 83.407 -50.195 3.498 2.262 0.354 HN2 25Z 27 25Z H3 H3 H 0 1 N N N 94.166 80.207 -47.334 -3.498 -1.521 0.325 H3 25Z 28 25Z HN3 HN3 H 0 1 N N N 93.001 81.311 -53.103 2.316 -3.337 -0.691 HN3 25Z 29 25Z HN3A HN3A H 0 0 N N N 94.344 80.876 -52.282 0.638 -3.273 -0.741 HN3A 25Z 30 25Z H5 H5 H 0 1 N N N 94.335 76.395 -49.503 -0.806 1.478 -1.141 H5 25Z 31 25Z H6 H6 H 0 1 N N N 94.739 75.195 -47.340 -2.647 3.108 -1.157 H6 25Z 32 25Z H13 H13 H 0 1 N N N 89.498 80.569 -47.768 5.834 2.548 -0.572 H13 25Z 33 25Z H14 H14 H 0 1 N N N 88.039 80.806 -45.729 8.115 1.625 -0.520 H14 25Z 34 25Z H15 H15 H 0 1 N N N 87.099 83.060 -45.112 8.505 -0.648 0.340 H15 25Z 35 25Z H16 H16 H 0 1 N N N 87.602 85.072 -46.528 6.618 -2.004 1.150 H16 25Z 36 25Z H17 H17 H 0 1 N N N 89.056 84.864 -48.562 4.335 -1.086 1.112 H17 25Z 37 # 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 25Z C1 C2 DOUB Y N 1 25Z C1 C6 SING Y N 2 25Z F1 C7 SING N N 3 25Z N1 C10 DOUB Y N 4 25Z N1 C11 SING Y N 5 25Z O1 C8 DOUB N N 6 25Z S1 C9 SING Y N 7 25Z S1 C10 SING Y N 8 25Z C2 C3 SING Y N 9 25Z C2 C7 SING N N 10 25Z F2 C7 SING N N 11 25Z N2 C10 SING N N 12 25Z N2 C12 SING N N 13 25Z C3 C4 DOUB Y N 14 25Z F3 C7 SING N N 15 25Z N3 C11 SING N N 16 25Z C4 C5 SING Y N 17 25Z C4 C8 SING N N 18 25Z C5 C6 DOUB Y N 19 25Z C8 C9 SING N N 20 25Z C9 C11 DOUB Y N 21 25Z C12 C13 DOUB Y N 22 25Z C12 C17 SING Y N 23 25Z C13 C14 SING Y N 24 25Z C14 C15 DOUB Y N 25 25Z C15 C16 SING Y N 26 25Z C16 C17 DOUB Y N 27 25Z C1 H1 SING N N 28 25Z N2 HN2 SING N N 29 25Z C3 H3 SING N N 30 25Z N3 HN3 SING N N 31 25Z N3 HN3A SING N N 32 25Z C5 H5 SING N N 33 25Z C6 H6 SING N N 34 25Z C13 H13 SING N N 35 25Z C14 H14 SING N N 36 25Z C15 H15 SING N N 37 25Z C16 H16 SING N N 38 25Z C17 H17 SING N N 39 # 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 25Z SMILES ACDLabs 12.01 "FC(F)(F)c1cccc(c1)C(=O)c2sc(nc2N)Nc3ccccc3" 25Z SMILES_CANONICAL CACTVS 3.370 "Nc1nc(Nc2ccccc2)sc1C(=O)c3cccc(c3)C(F)(F)F" 25Z SMILES CACTVS 3.370 "Nc1nc(Nc2ccccc2)sc1C(=O)c3cccc(c3)C(F)(F)F" 25Z SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1ccc(cc1)Nc2nc(c(s2)C(=O)c3cccc(c3)C(F)(F)F)N" 25Z SMILES "OpenEye OEToolkits" 1.7.2 "c1ccc(cc1)Nc2nc(c(s2)C(=O)c3cccc(c3)C(F)(F)F)N" 25Z InChI InChI 1.03 "InChI=1S/C17H12F3N3OS/c18-17(19,20)11-6-4-5-10(9-11)13(24)14-15(21)23-16(25-14)22-12-7-2-1-3-8-12/h1-9H,21H2,(H,22,23)" 25Z InChIKey InChI 1.03 DMSXJUBZGKCYAA-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 25Z "SYSTEMATIC NAME" ACDLabs 12.01 "[4-amino-2-(phenylamino)-1,3-thiazol-5-yl][3-(trifluoromethyl)phenyl]methanone" 25Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(4-azanyl-2-phenylazanyl-1,3-thiazol-5-yl)-[3-(trifluoromethyl)phenyl]methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 25Z "Create component" 2011-04-28 RCSB 25Z "Modify aromatic_flag" 2011-06-04 RCSB 25Z "Modify descriptor" 2011-06-04 RCSB 25Z "Initial release" 2012-10-26 RCSB #