data_W61 # _chem_comp.id W61 _chem_comp.name "1,3-thiazolidin-3-yl[(2S,4S)-4-{4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl}pyrrolidin-2-yl]methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H26 F3 N5 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-11-08 _chem_comp.pdbx_modified_date 2012-08-10 _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 465.535 _chem_comp.one_letter_code ? _chem_comp.three_letter_code W61 _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 3VJM _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 W61 C1 C1 C 0 1 Y N N 48.155 63.419 34.367 3.179 0.538 0.022 C1 W61 1 W61 C2 C2 C 0 1 Y N N 47.630 62.429 35.216 3.513 -0.807 0.000 C2 W61 2 W61 C3 C3 C 0 1 Y N N 46.287 62.036 35.102 4.815 -1.187 -0.296 C3 W61 3 W61 N4 N4 N 0 1 Y N N 45.490 62.580 34.159 5.751 -0.306 -0.560 N4 W61 4 W61 C5 C5 C 0 1 Y N N 45.948 63.521 33.316 5.500 1.008 -0.557 C5 W61 5 W61 C6 C6 C 0 1 Y N N 47.281 63.966 33.399 4.197 1.478 -0.264 C6 W61 6 W61 C7 C7 C 0 1 Y N N 47.697 64.953 32.509 3.940 2.856 -0.263 C7 W61 7 W61 C8 C8 C 0 1 Y N N 46.815 65.478 31.569 4.947 3.730 -0.544 C8 W61 8 W61 C9 C9 C 0 1 Y N N 45.494 65.032 31.500 6.230 3.271 -0.833 C9 W61 9 W61 C10 C10 C 0 1 Y N N 45.062 64.045 32.380 6.513 1.939 -0.842 C10 W61 10 W61 C11 C11 C 0 1 N N N 45.627 60.979 35.945 5.163 -2.654 -0.316 C11 W61 11 W61 N20 N20 N 0 1 N N N 49.555 63.747 34.418 1.886 0.949 0.310 N20 W61 12 W61 C21 C21 C 0 1 N N N 50.241 63.510 35.697 0.931 0.401 -0.664 C21 W61 13 W61 C22 C22 C 0 1 N N N 51.548 64.299 35.734 -0.469 0.941 -0.359 C22 W61 14 W61 N23 N23 N 0 1 N N N 52.337 63.985 34.550 -0.847 0.570 1.012 N23 W61 15 W61 C24 C24 C 0 1 N N N 51.653 64.203 33.266 0.109 1.117 1.985 C24 W61 16 W61 C26 C26 C 0 1 N N S 53.599 64.775 34.597 -2.216 1.005 1.316 C26 W61 17 W61 C27 C27 C 0 1 N N N 54.496 64.492 33.381 -2.661 0.481 2.698 C27 W61 18 W61 N28 N28 N 0 1 N N N 55.856 64.660 33.875 -4.074 0.079 2.578 N28 W61 19 W61 C29 C29 C 0 1 N N S 55.912 64.751 35.330 -4.526 0.352 1.197 C29 W61 20 W61 C30 C30 C 0 1 N N N 54.497 64.391 35.783 -3.231 0.343 0.348 C30 W61 21 W61 C32 C32 C 0 1 N N N 50.338 63.417 33.231 1.508 0.578 1.680 C32 W61 22 W61 C33 C33 C 0 1 N N N 56.985 63.879 35.955 -5.468 -0.728 0.730 C33 W61 23 W61 N46 N46 N 0 1 N N N 57.502 64.296 37.119 -6.281 -0.504 -0.321 N46 W61 24 W61 C47 C47 C 0 1 N N N 58.579 63.616 37.851 -6.294 0.771 -1.053 C47 W61 25 W61 S48 S48 S 0 1 N N N 58.512 64.315 39.479 -7.641 0.596 -2.287 S48 W61 26 W61 C49 C49 C 0 1 N N N 57.737 65.809 39.077 -8.462 -0.809 -1.424 C49 W61 27 W61 C50 C50 C 0 1 N N N 56.993 65.510 37.771 -7.211 -1.514 -0.823 C50 W61 28 W61 F52 F52 F 0 1 N N N 45.312 59.995 35.130 4.962 -3.163 -1.604 F52 W61 29 W61 F53 F53 F 0 1 N N N 46.384 60.494 36.911 6.504 -2.819 0.047 F53 W61 30 W61 F54 F54 F 0 1 N N N 44.503 61.466 36.431 4.346 -3.339 0.589 F54 W61 31 W61 O57 O57 O 0 1 N N N 57.364 62.868 35.365 -5.494 -1.798 1.300 O57 W61 32 W61 H2 H2 H 0 1 N N N 48.263 61.968 35.960 2.764 -1.556 0.214 H2 W61 33 W61 H7 H7 H 0 1 N N N 48.714 65.315 32.549 2.949 3.223 -0.041 H7 W61 34 W61 H8 H8 H 0 1 N N N 47.157 66.240 30.884 4.748 4.791 -0.543 H8 W61 35 W61 H9 H9 H 0 1 N N N 44.815 65.449 30.771 7.012 3.982 -1.053 H9 W61 36 W61 H10 H10 H 0 1 N N N 44.044 63.687 32.337 7.514 1.600 -1.067 H10 W61 37 W61 H21 H21 H 0 1 N N N 49.594 63.836 36.525 1.225 0.700 -1.670 H21 W61 38 W61 H21A H21A H 0 0 N N N 50.459 62.437 35.801 0.924 -0.687 -0.594 H21A W61 39 W61 H22 H22 H 0 1 N N N 51.326 65.376 35.752 -0.469 2.027 -0.455 H22 W61 40 W61 H22A H22A H 0 0 N N N 52.116 64.027 36.636 -1.184 0.513 -1.062 H22A W61 41 W61 H24 H24 H 0 1 N N N 51.438 65.275 33.146 0.115 2.205 1.915 H24 W61 42 W61 H24A H24A H 0 0 N N N 52.302 63.862 32.446 -0.186 0.819 2.991 H24A W61 43 W61 H26 H26 H 0 1 N N N 53.252 65.817 34.652 -2.292 2.092 1.273 H26 W61 44 W61 H27 H27 H 0 1 N N N 54.337 63.472 33.001 -2.053 -0.378 2.982 H27 W61 45 W61 H27A H27A H 0 0 N N N 54.284 65.194 32.561 -2.562 1.271 3.443 H27A W61 46 W61 HN28 HN28 H 0 0 N N N 56.399 63.872 33.585 -4.194 -0.896 2.812 HN28 W61 47 W61 H29 H29 H 0 1 N N N 56.208 65.757 35.663 -5.009 1.328 1.142 H29 W61 48 W61 H30 H30 H 0 1 N N N 54.217 64.949 36.689 -3.353 0.938 -0.557 H30 W61 49 W61 H30A H30A H 0 0 N N N 54.415 63.318 36.011 -2.931 -0.677 0.105 H30A W61 50 W61 H32 H32 H 0 1 N N N 50.553 62.338 33.218 1.508 -0.508 1.776 H32 W61 51 W61 H32A H32A H 0 0 N N N 49.771 63.686 32.328 2.223 1.005 2.383 H32A W61 52 W61 H47 H47 H 0 1 N N N 58.417 62.528 37.878 -6.508 1.596 -0.373 H47 W61 53 W61 H47A H47A H 0 0 N N N 59.556 63.797 37.380 -5.339 0.930 -1.554 H47A W61 54 W61 H49 H49 H 0 1 N N N 57.041 66.123 39.869 -9.137 -0.457 -0.644 H49 W61 55 W61 H49A H49A H 0 0 N N N 58.473 66.615 38.941 -8.981 -1.459 -2.129 H49A W61 56 W61 H50 H50 H 0 1 N N N 57.126 66.361 37.086 -6.720 -2.109 -1.593 H50 W61 57 W61 H50A H50A H 0 0 N N N 55.926 65.368 37.997 -7.518 -2.164 -0.004 H50A W61 58 # 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 W61 C1 C2 DOUB Y N 1 W61 C1 C6 SING Y N 2 W61 C1 N20 SING N N 3 W61 C2 C3 SING Y N 4 W61 C3 N4 DOUB Y N 5 W61 C3 C11 SING N N 6 W61 N4 C5 SING Y N 7 W61 C5 C6 DOUB Y N 8 W61 C5 C10 SING Y N 9 W61 C6 C7 SING Y N 10 W61 C7 C8 DOUB Y N 11 W61 C8 C9 SING Y N 12 W61 C9 C10 DOUB Y N 13 W61 C11 F52 SING N N 14 W61 C11 F53 SING N N 15 W61 C11 F54 SING N N 16 W61 N20 C21 SING N N 17 W61 N20 C32 SING N N 18 W61 C21 C22 SING N N 19 W61 C22 N23 SING N N 20 W61 N23 C24 SING N N 21 W61 N23 C26 SING N N 22 W61 C24 C32 SING N N 23 W61 C26 C27 SING N N 24 W61 C26 C30 SING N N 25 W61 C27 N28 SING N N 26 W61 N28 C29 SING N N 27 W61 C29 C30 SING N N 28 W61 C29 C33 SING N N 29 W61 C33 N46 SING N N 30 W61 C33 O57 DOUB N N 31 W61 N46 C47 SING N N 32 W61 N46 C50 SING N N 33 W61 C47 S48 SING N N 34 W61 S48 C49 SING N N 35 W61 C49 C50 SING N N 36 W61 C2 H2 SING N N 37 W61 C7 H7 SING N N 38 W61 C8 H8 SING N N 39 W61 C9 H9 SING N N 40 W61 C10 H10 SING N N 41 W61 C21 H21 SING N N 42 W61 C21 H21A SING N N 43 W61 C22 H22 SING N N 44 W61 C22 H22A SING N N 45 W61 C24 H24 SING N N 46 W61 C24 H24A SING N N 47 W61 C26 H26 SING N N 48 W61 C27 H27 SING N N 49 W61 C27 H27A SING N N 50 W61 N28 HN28 SING N N 51 W61 C29 H29 SING N N 52 W61 C30 H30 SING N N 53 W61 C30 H30A SING N N 54 W61 C32 H32 SING N N 55 W61 C32 H32A SING N N 56 W61 C47 H47 SING N N 57 W61 C47 H47A SING N N 58 W61 C49 H49 SING N N 59 W61 C49 H49A SING N N 60 W61 C50 H50 SING N N 61 W61 C50 H50A SING N N 62 # 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 W61 SMILES ACDLabs 12.01 "O=C(N1CCSC1)C5NCC(N4CCN(c2c3ccccc3nc(c2)C(F)(F)F)CC4)C5" W61 InChI InChI 1.03 "InChI=1S/C22H26F3N5OS/c23-22(24,25)20-12-19(16-3-1-2-4-17(16)27-20)29-7-5-28(6-8-29)15-11-18(26-13-15)21(31)30-9-10-32-14-30/h1-4,12,15,18,26H,5-11,13-14H2/t15-,18-/m0/s1" W61 InChIKey InChI 1.03 JWKZKADFQDTDIU-YJBOKZPZSA-N W61 SMILES_CANONICAL CACTVS 3.370 "FC(F)(F)c1cc(N2CCN(CC2)[C@@H]3CN[C@@H](C3)C(=O)N4CCSC4)c5ccccc5n1" W61 SMILES CACTVS 3.370 "FC(F)(F)c1cc(N2CCN(CC2)[CH]3CN[CH](C3)C(=O)N4CCSC4)c5ccccc5n1" W61 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1ccc2c(c1)c(cc(n2)C(F)(F)F)N3CCN(CC3)[C@H]4C[C@H](NC4)C(=O)N5CCSC5" W61 SMILES "OpenEye OEToolkits" 1.7.2 "c1ccc2c(c1)c(cc(n2)C(F)(F)F)N3CCN(CC3)C4CC(NC4)C(=O)N5CCSC5" # 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 W61 "SYSTEMATIC NAME" ACDLabs 12.01 "1,3-thiazolidin-3-yl[(2S,4S)-4-{4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl}pyrrolidin-2-yl]methanone" W61 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "1,3-thiazolidin-3-yl-[(2S,4S)-4-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidin-2-yl]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 W61 "Create component" 2011-11-08 PDBJ #