data_2TE # _chem_comp.id 2TE _chem_comp.name "(2R)-2-{4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]phenyl}-1,1,1-trifluorohex-4-yn-2-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H25 F3 N4 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-01-29 _chem_comp.pdbx_modified_date 2014-10-03 _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 506.541 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2TE _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 4OHK _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 2TE C23 C23 C 0 1 N N N 38.932 -4.198 22.322 -8.977 1.902 1.279 C23 2TE 1 2TE C22 C22 C 0 1 N N N 39.476 -5.147 21.330 -7.576 1.450 1.314 C22 2TE 2 2TE C21 C21 C 0 1 N N N 40.083 -5.710 20.535 -6.459 1.090 1.342 C21 2TE 3 2TE C20 C20 C 0 1 N N N 40.854 -6.408 19.571 -5.059 0.638 1.377 C20 2TE 4 2TE C12 C12 C 0 1 N N R 40.126 -7.683 19.152 -4.567 0.391 -0.050 C12 2TE 5 2TE C24 C24 C 0 1 N N N 39.701 -8.507 20.384 -5.508 -0.592 -0.750 C24 2TE 6 2TE F2 F2 F 0 1 N N N 38.478 -8.219 20.841 -6.799 -0.055 -0.788 F2 2TE 7 2TE F3 F3 F 0 1 N N N 39.668 -9.749 19.997 -5.058 -0.819 -2.055 F3 2TE 8 2TE F1 F1 F 0 1 N N N 40.608 -8.348 21.364 -5.526 -1.801 -0.047 F1 2TE 9 2TE O3 O3 O 0 1 N N N 39.013 -7.310 18.360 -4.548 1.626 -0.769 O3 2TE 10 2TE C9 C9 C 0 1 Y N N 41.182 -8.297 18.253 -3.176 -0.188 -0.009 C9 2TE 11 2TE C10 C10 C 0 1 Y N N 40.947 -8.434 16.897 -2.787 -0.973 1.061 C10 2TE 12 2TE C11 C11 C 0 1 Y N N 41.928 -8.950 16.053 -1.513 -1.505 1.102 C11 2TE 13 2TE C8 C8 C 0 1 Y N N 42.428 -8.619 18.785 -2.294 0.063 -1.044 C8 2TE 14 2TE C7 C7 C 0 1 Y N N 43.420 -9.104 17.950 -1.018 -0.466 -1.009 C7 2TE 15 2TE C6 C6 C 0 1 Y N N 43.173 -9.302 16.576 -0.622 -1.250 0.067 C6 2TE 16 2TE N1 N1 N 0 1 N N N 44.184 -9.763 15.724 0.667 -1.786 0.105 N1 2TE 17 2TE C2 C2 C 0 1 N N S 43.851 -10.110 14.394 1.433 -1.401 -1.087 C2 2TE 18 2TE C3 C3 C 0 1 N N N 44.988 -10.912 13.722 2.769 -2.151 -1.097 C3 2TE 19 2TE C13 C13 C 0 1 N N N 43.747 -8.799 13.748 1.684 0.050 -1.063 C13 2TE 20 2TE C14 C14 C 0 1 N N N 43.704 -7.750 13.154 1.883 1.207 -1.043 C14 2TE 21 2TE C15 C15 C 0 1 N N N 43.862 -6.367 12.654 2.134 2.657 -1.018 C15 2TE 22 2TE C1 C1 C 0 1 N N N 45.610 -9.437 15.996 1.364 -1.393 1.337 C1 2TE 23 2TE C4 C4 C 0 1 N N N 46.577 -10.346 15.219 2.698 -2.142 1.427 C4 2TE 24 2TE N2 N2 N 0 1 N N N 46.275 -10.272 13.813 3.450 -1.909 0.185 N2 2TE 25 2TE S1 S1 S 0 1 N N N 47.330 -11.166 13.089 5.021 -1.388 0.228 S1 2TE 26 2TE O1 O1 O 0 1 N N N 47.058 -10.997 11.651 5.537 -1.774 1.494 O1 2TE 27 2TE O2 O2 O 0 1 N N N 48.719 -10.718 13.412 5.609 -1.783 -1.004 O2 2TE 28 2TE C5 C5 C 0 1 Y N N 47.081 -12.836 13.458 4.987 0.374 0.221 C5 2TE 29 2TE C19 C19 C 0 1 Y N N 47.785 -13.518 14.438 4.939 1.079 1.416 C19 2TE 30 2TE C18 C18 C 0 1 Y N N 47.479 -14.860 14.663 4.914 2.461 1.367 C18 2TE 31 2TE C17 C17 C 0 1 Y N N 46.482 -15.479 13.895 4.937 3.094 0.128 C17 2TE 32 2TE N4 N4 N 0 1 N N N 46.163 -16.761 14.052 4.912 4.482 0.063 N4 2TE 33 2TE N3 N3 N 0 1 Y N N 45.829 -14.786 12.944 4.983 2.386 -0.990 N3 2TE 34 2TE C16 C16 C 0 1 Y N N 46.120 -13.518 12.723 5.013 1.067 -0.973 C16 2TE 35 2TE H23 H23 H 0 1 N N N 38.000 -4.602 22.744 -9.594 1.136 0.810 H23 2TE 36 2TE H23A H23A H 0 0 N N N 39.666 -4.049 23.128 -9.327 2.079 2.296 H23A 2TE 37 2TE H23B H23B H 0 0 N N N 38.725 -3.235 21.833 -9.047 2.826 0.706 H23B 2TE 38 2TE H20 H20 H 0 1 N N N 41.005 -5.767 18.690 -4.442 1.405 1.846 H20 2TE 39 2TE H20A H20A H 0 0 N N N 41.830 -6.670 20.005 -4.989 -0.286 1.951 H20A 2TE 40 2TE HO3 HO3 H 0 1 N N N 38.543 -8.089 18.087 -3.971 2.298 -0.381 HO3 2TE 41 2TE H10 H10 H 0 1 N N N 39.992 -8.138 16.488 -3.480 -1.170 1.866 H10 2TE 42 2TE H11 H11 H 0 1 N N N 41.726 -9.077 15.000 -1.209 -2.117 1.938 H11 2TE 43 2TE H8 H8 H 0 1 N N N 42.619 -8.491 19.840 -2.602 0.672 -1.880 H8 2TE 44 2TE H7 H7 H 0 1 N N N 44.394 -9.333 18.356 -0.330 -0.271 -1.818 H7 2TE 45 2TE H2 H2 H 0 1 N N N 42.904 -10.666 14.332 0.866 -1.656 -1.983 H2 2TE 46 2TE H3 H3 H 0 1 N N N 45.054 -11.897 14.208 2.589 -3.218 -1.220 H3 2TE 47 2TE H3A H3A H 0 1 N N N 44.739 -11.044 12.659 3.389 -1.784 -1.915 H3A 2TE 48 2TE H15 H15 H 0 1 N N N 43.238 -6.227 11.759 2.702 2.943 -1.903 H15 2TE 49 2TE H15A H15A H 0 0 N N N 43.549 -5.657 13.434 1.183 3.190 -1.009 H15A 2TE 50 2TE H15B H15B H 0 0 N N N 44.917 -6.188 12.397 2.701 2.912 -0.123 H15B 2TE 51 2TE H1 H1 H 0 1 N N N 45.796 -8.393 15.705 1.551 -0.319 1.322 H1 2TE 52 2TE H1A H1A H 0 1 N N N 45.801 -9.557 17.073 0.747 -1.642 2.200 H1A 2TE 53 2TE H4 H4 H 0 1 N N N 47.611 -10.014 15.390 3.270 -1.771 2.277 H4 2TE 54 2TE H4A H4A H 0 1 N N N 46.463 -11.384 15.565 2.510 -3.209 1.550 H4A 2TE 55 2TE H19 H19 H 0 1 N N N 48.552 -13.022 15.014 4.922 0.560 2.363 H19 2TE 56 2TE H18 H18 H 0 1 N N N 48.006 -15.418 15.423 4.876 3.041 2.277 H18 2TE 57 2TE HN4 HN4 H 0 1 N N N 45.449 -17.010 13.398 4.878 5.005 0.879 HN4 2TE 58 2TE HN4A HN4A H 0 0 N N N 46.972 -17.327 13.894 4.927 4.928 -0.798 HN4A 2TE 59 2TE H16 H16 H 0 1 N N N 45.592 -12.991 11.942 5.055 0.522 -1.904 H16 2TE 60 # 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 2TE C22 C23 SING N N 1 2TE C23 H23 SING N N 2 2TE C23 H23A SING N N 3 2TE C23 H23B SING N N 4 2TE C21 C22 TRIP N N 5 2TE C20 C21 SING N N 6 2TE C12 C20 SING N N 7 2TE C20 H20 SING N N 8 2TE C20 H20A SING N N 9 2TE C9 C12 SING N N 10 2TE O3 C12 SING N N 11 2TE C12 C24 SING N N 12 2TE F3 C24 SING N N 13 2TE C24 F2 SING N N 14 2TE C24 F1 SING N N 15 2TE O3 HO3 SING N N 16 2TE C10 C9 DOUB Y N 17 2TE C9 C8 SING Y N 18 2TE C11 C10 SING Y N 19 2TE C10 H10 SING N N 20 2TE C11 C6 DOUB Y N 21 2TE C11 H11 SING N N 22 2TE C7 C8 DOUB Y N 23 2TE C8 H8 SING N N 24 2TE C6 C7 SING Y N 25 2TE C7 H7 SING N N 26 2TE N1 C6 SING N N 27 2TE C2 N1 SING N N 28 2TE N1 C1 SING N N 29 2TE C3 C2 SING N N 30 2TE C13 C2 SING N N 31 2TE C2 H2 SING N N 32 2TE C3 N2 SING N N 33 2TE C3 H3 SING N N 34 2TE C3 H3A SING N N 35 2TE C14 C13 TRIP N N 36 2TE C15 C14 SING N N 37 2TE C15 H15 SING N N 38 2TE C15 H15A SING N N 39 2TE C15 H15B SING N N 40 2TE C4 C1 SING N N 41 2TE C1 H1 SING N N 42 2TE C1 H1A SING N N 43 2TE N2 C4 SING N N 44 2TE C4 H4 SING N N 45 2TE C4 H4A SING N N 46 2TE S1 N2 SING N N 47 2TE O1 S1 DOUB N N 48 2TE S1 O2 DOUB N N 49 2TE S1 C5 SING N N 50 2TE C16 C5 DOUB Y N 51 2TE C5 C19 SING Y N 52 2TE C19 C18 DOUB Y N 53 2TE C19 H19 SING N N 54 2TE C17 C18 SING Y N 55 2TE C18 H18 SING N N 56 2TE N3 C17 DOUB Y N 57 2TE C17 N4 SING N N 58 2TE N4 HN4 SING N N 59 2TE N4 HN4A SING N N 60 2TE C16 N3 SING Y N 61 2TE C16 H16 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 2TE SMILES ACDLabs 12.01 "O=S(=O)(c1ccc(nc1)N)N3CC(C#CC)N(c2ccc(cc2)C(O)(CC#CC)C(F)(F)F)CC3" 2TE InChI InChI 1.03 "InChI=1S/C24H25F3N4O3S/c1-3-5-13-23(32,24(25,26)27)18-7-9-19(10-8-18)31-15-14-30(17-20(31)6-4-2)35(33,34)21-11-12-22(28)29-16-21/h7-12,16,20,32H,13-15,17H2,1-2H3,(H2,28,29)/t20-,23+/m0/s1" 2TE InChIKey InChI 1.03 DWZSLEBNXFXVGP-NZQKXSOJSA-N 2TE SMILES_CANONICAL CACTVS 3.370 "CC#CC[C@@](O)(c1ccc(cc1)N2CCN(C[C@@H]2C#CC)[S](=O)(=O)c3ccc(N)nc3)C(F)(F)F" 2TE SMILES CACTVS 3.370 "CC#CC[C](O)(c1ccc(cc1)N2CCN(C[CH]2C#CC)[S](=O)(=O)c3ccc(N)nc3)C(F)(F)F" 2TE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC#CC[C@@](c1ccc(cc1)[N@@]2CC[N@](C[C@@H]2C#CC)S(=O)(=O)c3ccc(nc3)N)(C(F)(F)F)O" 2TE SMILES "OpenEye OEToolkits" 1.7.6 "CC#CCC(c1ccc(cc1)N2CCN(CC2C#CC)S(=O)(=O)c3ccc(nc3)N)(C(F)(F)F)O" # 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 2TE "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2-{4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]phenyl}-1,1,1-trifluorohex-4-yn-2-ol" 2TE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R)-2-[4-[(1R,2S,4R)-4-(6-azanylpyridin-3-yl)sulfonyl-2-prop-1-ynyl-piperazin-1-yl]phenyl]-1,1,1-tris(fluoranyl)hex-4-yn-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 2TE "Create component" 2014-01-29 RCSB 2TE "Initial release" 2014-10-08 RCSB #