data_1YY # _chem_comp.id 1YY _chem_comp.name "(2R)-1,1,1-trifluoro-2-{4-[(2S)-2-{[(3S)-3-methylmorpholin-4-yl]methyl}-4-(thiophen-2-ylsulfonyl)piperazin-1-yl]phenyl}propan-2-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H30 F3 N3 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-08-09 _chem_comp.pdbx_modified_date 2013-11-15 _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 533.627 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1YY _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 4LY9 _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 1YY C22 C22 C 0 1 N N N 38.361 -20.146 13.512 -0.451 -2.833 1.268 C22 1YY 1 1YY C21 C21 C 0 1 N N S 36.981 -20.768 13.908 -0.238 -2.772 -0.245 C21 1YY 2 1YY C20 C20 C 0 1 N N N 35.876 -20.336 12.932 -0.440 -4.165 -0.848 C20 1YY 3 1YY O4 O4 O 0 1 N N N 36.026 -20.925 11.616 -1.792 -4.580 -0.632 O4 1YY 4 1YY C19 C19 C 0 1 N N N 36.256 -22.358 11.580 -2.763 -3.696 -1.199 C19 1YY 5 1YY C18 C18 C 0 1 N N N 37.381 -22.694 12.580 -2.584 -2.298 -0.600 C18 1YY 6 1YY N3 N3 N 0 1 N N N 37.007 -22.240 13.925 -1.208 -1.840 -0.840 N3 1YY 7 1YY C5 C5 C 0 1 N N N 37.974 -22.727 14.927 -1.010 -0.477 -0.330 C5 1YY 8 1YY C3 C3 C 0 1 N N S 37.518 -23.971 15.718 -0.672 0.458 -1.493 C3 1YY 9 1YY C2 C2 C 0 1 N N N 38.258 -25.245 15.180 -1.965 1.051 -2.064 C2 1YY 10 1YY N1 N1 N 0 1 N N N 39.721 -25.017 15.096 -2.570 1.922 -1.044 N1 1YY 11 1YY S1 S1 S 0 1 N N N 40.454 -26.177 14.261 -4.160 1.749 -0.615 S1 1YY 12 1YY O1 O1 O 0 1 N N N 41.910 -26.151 14.555 -4.644 3.056 -0.335 O1 1YY 13 1YY O2 O2 O 0 1 N N N 40.044 -25.979 12.843 -4.747 0.894 -1.585 O2 1YY 14 1YY C6 C6 C 0 1 Y N N 39.867 -27.752 14.718 -4.195 0.869 0.911 C6 1YY 15 1YY C7 C7 C 0 1 Y N N 38.901 -28.465 14.116 -3.641 1.284 2.052 C7 1YY 16 1YY C8 C8 C 0 1 Y N N 38.645 -29.623 14.751 -3.798 0.422 3.124 C8 1YY 17 1YY C9 C9 C 0 1 Y N N 39.389 -29.902 15.855 -4.479 -0.692 2.854 C9 1YY 18 1YY S2 S2 S 0 1 Y N N 40.470 -28.587 16.037 -4.973 -0.688 1.166 S2 1YY 19 1YY C1 C1 C 0 1 N N N 40.141 -25.033 16.475 -1.725 2.949 -0.416 C1 1YY 20 1YY C4 C4 C 0 1 N N N 39.399 -23.986 17.320 -0.442 2.281 0.090 C4 1YY 21 1YY N2 N2 N 0 1 N N N 38.015 -23.715 17.018 0.191 1.546 -1.013 N2 1YY 22 1YY C10 C10 C 0 1 Y N N 37.296 -22.903 17.887 1.445 1.059 -0.636 C10 1YY 23 1YY C15 C15 C 0 1 Y N N 37.801 -22.622 19.149 1.908 1.258 0.659 C15 1YY 24 1YY C14 C14 C 0 1 Y N N 37.120 -21.824 20.036 3.148 0.776 1.029 C14 1YY 25 1YY C11 C11 C 0 1 Y N N 36.083 -22.363 17.550 2.230 0.371 -1.552 C11 1YY 26 1YY C12 C12 C 0 1 Y N N 35.373 -21.549 18.419 3.469 -0.108 -1.176 C12 1YY 27 1YY C13 C13 C 0 1 Y N N 35.891 -21.286 19.662 3.929 0.097 0.112 C13 1YY 28 1YY C16 C16 C 0 1 N N R 35.167 -20.389 20.622 5.282 -0.428 0.519 C16 1YY 29 1YY C23 C23 C 0 1 N N N 34.487 -21.103 21.746 6.346 0.637 0.243 C23 1YY 30 1YY F2 F2 F 0 1 N N N 33.703 -20.252 22.436 6.053 1.791 0.977 F2 1YY 31 1YY F3 F3 F 0 1 N N N 35.446 -21.632 22.555 7.602 0.150 0.621 F3 1YY 32 1YY F1 F1 F 0 1 N N N 33.699 -21.980 21.197 6.356 0.943 -1.122 F1 1YY 33 1YY C17 C17 C 0 1 N N N 36.268 -19.535 21.245 5.271 -0.762 2.012 C17 1YY 34 1YY O3 O3 O 0 1 N N N 34.230 -19.629 19.908 5.582 -1.606 -0.231 O3 1YY 35 1YY H1 H1 H 0 1 N N N 39.130 -20.473 14.228 -1.501 -3.037 1.479 H1 1YY 36 1YY H2 H2 H 0 1 N N N 38.636 -20.479 12.500 0.165 -3.627 1.690 H2 1YY 37 1YY H3 H3 H 0 1 N N N 38.287 -19.049 13.529 -0.170 -1.879 1.714 H3 1YY 38 1YY H4 H4 H 0 1 N N N 36.719 -20.401 14.911 0.774 -2.427 -0.457 H4 1YY 39 1YY H5 H5 H 0 1 N N N 35.904 -19.241 12.832 -0.236 -4.132 -1.918 H5 1YY 40 1YY H6 H6 H 0 1 N N N 34.903 -20.642 13.345 0.238 -4.870 -0.369 H6 1YY 41 1YY H7 H7 H 0 1 N N N 35.336 -22.890 11.863 -2.626 -3.649 -2.279 H7 1YY 42 1YY H8 H8 H 0 1 N N N 36.557 -22.661 10.566 -3.764 -4.063 -0.973 H8 1YY 43 1YY H9 H9 H 0 1 N N N 37.543 -23.782 12.594 -3.284 -1.608 -1.071 H9 1YY 44 1YY H10 H10 H 0 1 N N N 38.308 -22.189 12.269 -2.773 -2.335 0.473 H10 1YY 45 1YY H12 H12 H 0 1 N N N 38.910 -22.977 14.406 -1.923 -0.136 0.158 H12 1YY 46 1YY H13 H13 H 0 1 N N N 38.161 -21.915 15.645 -0.190 -0.474 0.388 H13 1YY 47 1YY H14 H14 H 0 1 N N N 36.426 -24.098 15.679 -0.154 -0.101 -2.271 H14 1YY 48 1YY H15 H15 H 0 1 N N N 37.874 -25.487 14.178 -1.737 1.635 -2.956 H15 1YY 49 1YY H16 H16 H 0 1 N N N 38.064 -26.087 15.860 -2.655 0.247 -2.319 H16 1YY 50 1YY H17 H17 H 0 1 N N N 38.387 -28.144 13.222 -3.110 2.221 2.132 H17 1YY 51 1YY H18 H18 H 0 1 N N N 37.882 -30.302 14.400 -3.398 0.636 4.104 H18 1YY 52 1YY H19 H19 H 0 1 N N N 39.313 -30.774 16.487 -4.698 -1.476 3.565 H19 1YY 53 1YY H20 H20 H 0 1 N N N 39.944 -26.031 16.894 -1.474 3.715 -1.150 H20 1YY 54 1YY H21 H21 H 0 1 N N N 41.220 -24.824 16.519 -2.258 3.399 0.421 H21 1YY 55 1YY H22 H22 H 0 1 N N N 39.444 -24.322 18.366 0.244 3.044 0.459 H22 1YY 56 1YY H23 H23 H 0 1 N N N 39.946 -23.037 17.216 -0.686 1.590 0.896 H23 1YY 57 1YY H24 H24 H 0 1 N N N 38.753 -23.041 19.441 1.298 1.789 1.375 H24 1YY 58 1YY H25 H25 H 0 1 N N N 37.533 -21.616 21.012 3.509 0.930 2.035 H25 1YY 59 1YY H26 H26 H 0 1 N N N 35.667 -22.578 16.577 1.871 0.211 -2.558 H26 1YY 60 1YY H27 H27 H 0 1 N N N 34.424 -21.127 18.121 4.079 -0.643 -1.888 H27 1YY 61 1YY H28 H28 H 0 1 N N N 35.825 -18.838 21.972 4.513 -1.520 2.209 H28 1YY 62 1YY H29 H29 H 0 1 N N N 36.992 -20.186 21.756 6.250 -1.141 2.306 H29 1YY 63 1YY H30 H30 H 0 1 N N N 36.781 -18.965 20.456 5.043 0.137 2.584 H30 1YY 64 1YY H31 H31 H 0 1 N N N 33.764 -19.056 20.506 5.605 -1.468 -1.188 H31 1YY 65 # 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 1YY C19 O4 SING N N 1 1YY C19 C18 SING N N 2 1YY O4 C20 SING N N 3 1YY C18 N3 SING N N 4 1YY O2 S1 DOUB N N 5 1YY C20 C21 SING N N 6 1YY C22 C21 SING N N 7 1YY C21 N3 SING N N 8 1YY N3 C5 SING N N 9 1YY C7 C6 DOUB Y N 10 1YY C7 C8 SING Y N 11 1YY S1 O1 DOUB N N 12 1YY S1 C6 SING N N 13 1YY S1 N1 SING N N 14 1YY C6 S2 SING Y N 15 1YY C8 C9 DOUB Y N 16 1YY C5 C3 SING N N 17 1YY N1 C2 SING N N 18 1YY N1 C1 SING N N 19 1YY C2 C3 SING N N 20 1YY C3 N2 SING N N 21 1YY C9 S2 SING Y N 22 1YY C1 C4 SING N N 23 1YY N2 C4 SING N N 24 1YY N2 C10 SING N N 25 1YY C11 C10 DOUB Y N 26 1YY C11 C12 SING Y N 27 1YY C10 C15 SING Y N 28 1YY C12 C13 DOUB Y N 29 1YY C15 C14 DOUB Y N 30 1YY C13 C14 SING Y N 31 1YY C13 C16 SING N N 32 1YY O3 C16 SING N N 33 1YY C16 C17 SING N N 34 1YY C16 C23 SING N N 35 1YY F1 C23 SING N N 36 1YY C23 F2 SING N N 37 1YY C23 F3 SING N N 38 1YY C22 H1 SING N N 39 1YY C22 H2 SING N N 40 1YY C22 H3 SING N N 41 1YY C21 H4 SING N N 42 1YY C20 H5 SING N N 43 1YY C20 H6 SING N N 44 1YY C19 H7 SING N N 45 1YY C19 H8 SING N N 46 1YY C18 H9 SING N N 47 1YY C18 H10 SING N N 48 1YY C5 H12 SING N N 49 1YY C5 H13 SING N N 50 1YY C3 H14 SING N N 51 1YY C2 H15 SING N N 52 1YY C2 H16 SING N N 53 1YY C7 H17 SING N N 54 1YY C8 H18 SING N N 55 1YY C9 H19 SING N N 56 1YY C1 H20 SING N N 57 1YY C1 H21 SING N N 58 1YY C4 H22 SING N N 59 1YY C4 H23 SING N N 60 1YY C15 H24 SING N N 61 1YY C14 H25 SING N N 62 1YY C11 H26 SING N N 63 1YY C12 H27 SING N N 64 1YY C17 H28 SING N N 65 1YY C17 H29 SING N N 66 1YY C17 H30 SING N N 67 1YY O3 H31 SING N N 68 # 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 1YY SMILES ACDLabs 12.01 "O=S(=O)(N2CC(N(c1ccc(cc1)C(O)(C)C(F)(F)F)CC2)CN3C(C)COCC3)c4sccc4" 1YY InChI InChI 1.03 "InChI=1S/C23H30F3N3O4S2/c1-17-16-33-12-11-27(17)14-20-15-28(35(31,32)21-4-3-13-34-21)9-10-29(20)19-7-5-18(6-8-19)22(2,30)23(24,25)26/h3-8,13,17,20,30H,9-12,14-16H2,1-2H3/t17-,20-,22+/m0/s1" 1YY InChIKey InChI 1.03 OJTJLEFGCNYTBQ-RBDMOPTHSA-N 1YY SMILES_CANONICAL CACTVS 3.385 "C[C@H]1COCCN1C[C@H]2CN(CCN2c3ccc(cc3)[C@@](C)(O)C(F)(F)F)[S](=O)(=O)c4sccc4" 1YY SMILES CACTVS 3.385 "C[CH]1COCCN1C[CH]2CN(CCN2c3ccc(cc3)[C](C)(O)C(F)(F)F)[S](=O)(=O)c4sccc4" 1YY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H]1COCCN1C[C@H]2CN(CCN2c3ccc(cc3)[C@](C)(C(F)(F)F)O)S(=O)(=O)c4cccs4" 1YY SMILES "OpenEye OEToolkits" 1.7.6 "CC1COCCN1CC2CN(CCN2c3ccc(cc3)C(C)(C(F)(F)F)O)S(=O)(=O)c4cccs4" # 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 1YY "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-1,1,1-trifluoro-2-{4-[(2S)-2-{[(3S)-3-methylmorpholin-4-yl]methyl}-4-(thiophen-2-ylsulfonyl)piperazin-1-yl]phenyl}propan-2-ol" 1YY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R)-1,1,1-tris(fluoranyl)-2-[4-[(2S)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-thiophen-2-ylsulfonyl-piperazin-1-yl]phenyl]propan-2-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1YY "Create component" 2013-08-09 RCSB 1YY "Initial release" 2013-11-20 RCSB #