data_2TF # _chem_comp.id 2TF _chem_comp.name "(2S)-2-{4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]phenyl}-3,3,3-trifluoropropane-1,2-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H23 F3 N4 O4 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 2014-07-25 _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 484.492 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2TF _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 4OHM _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 2TF C19 C19 C 0 1 Y N N -4.250 -49.111 15.609 -6.043 0.719 1.184 C19 2TF 1 2TF C18 C18 C 0 1 Y N N -5.612 -49.089 15.850 -7.128 1.544 0.948 C18 2TF 2 2TF C17 C17 C 0 1 Y N N -6.413 -48.406 14.955 -7.616 1.666 -0.348 C17 2TF 3 2TF N4 N4 N 0 1 N N N -7.724 -48.396 15.139 -8.705 2.492 -0.599 N4 2TF 4 2TF N3 N3 N 0 1 Y N N -5.880 -47.753 13.873 -7.051 1.003 -1.346 N3 2TF 5 2TF C16 C16 C 0 1 Y N N -4.590 -47.745 13.644 -6.016 0.209 -1.151 C16 2TF 6 2TF C5 C5 C 0 1 Y N N -3.734 -48.429 14.509 -5.477 0.045 0.110 C5 2TF 7 2TF S1 S1 S 0 1 N N N -2.013 -48.328 14.234 -4.094 -1.018 0.355 S1 2TF 8 2TF O1 O1 O 0 1 N N N -1.865 -47.933 12.822 -4.125 -1.409 1.721 O1 2TF 9 2TF O2 O2 O 0 1 N N N -1.359 -49.587 14.603 -4.107 -1.948 -0.720 O2 2TF 10 2TF N2 N2 N 0 1 N N N -1.417 -47.121 15.076 -2.729 -0.100 0.163 N2 2TF 11 2TF C3 C3 C 0 1 N N N -2.264 -45.941 14.856 -2.101 0.051 -1.159 C3 2TF 12 2TF C2 C2 C 0 1 N N S -1.671 -44.677 15.562 -0.610 -0.277 -1.030 C2 2TF 13 2TF C13 C13 C 0 1 N N N -0.410 -44.372 14.825 -0.448 -1.702 -0.697 C13 2TF 14 2TF C14 C14 C 0 1 N N N 0.615 -44.082 14.266 -0.319 -2.839 -0.431 C14 2TF 15 2TF C15 C15 C 0 1 N N N 1.870 -43.829 13.537 -0.157 -4.263 -0.099 C15 2TF 16 2TF C4 C4 C 0 1 N N N -1.462 -47.392 16.505 -2.116 0.591 1.308 C4 2TF 17 2TF C1 C1 C 0 1 N N N -0.691 -46.265 17.229 -0.625 0.242 1.345 C1 2TF 18 2TF N1 N1 N 0 1 N N N -1.245 -44.938 16.923 -0.021 0.545 0.036 N1 2TF 19 2TF C6 C6 C 0 1 Y N N -0.996 -43.899 17.810 1.367 0.394 0.075 C6 2TF 20 2TF C11 C11 C 0 1 Y N N -1.057 -42.607 17.394 2.002 -0.447 -0.830 C11 2TF 21 2TF C10 C10 C 0 1 Y N N -0.784 -41.566 18.269 3.374 -0.594 -0.789 C10 2TF 22 2TF C7 C7 C 0 1 Y N N -0.667 -44.119 19.149 2.116 1.089 1.016 C7 2TF 23 2TF C8 C8 C 0 1 Y N N -0.414 -43.077 20.042 3.489 0.938 1.051 C8 2TF 24 2TF C9 C9 C 0 1 Y N N -0.469 -41.783 19.591 4.117 0.096 0.152 C9 2TF 25 2TF C12 C12 C 0 1 N N S -0.133 -40.614 20.477 5.614 -0.067 0.194 C12 2TF 26 2TF C21 C21 C 0 1 N N N -1.215 -40.328 21.505 6.267 0.979 -0.712 C21 2TF 27 2TF F2 F2 F 0 1 N N N -2.313 -40.057 20.821 7.657 0.827 -0.673 F2 2TF 28 2TF F3 F3 F 0 1 N N N -1.232 -41.378 22.355 5.815 0.804 -2.025 F3 2TF 29 2TF F1 F1 F 0 1 N N N -0.994 -39.216 22.200 5.924 2.260 -0.268 F1 2TF 30 2TF O3 O3 O 0 1 N N N 0.071 -39.452 19.684 5.964 -1.376 -0.259 O3 2TF 31 2TF C20 C20 C 0 1 N N N 1.225 -40.851 21.100 6.108 0.124 1.630 C20 2TF 32 2TF O4 O4 O 0 1 N N N 1.571 -39.580 21.695 7.536 0.086 1.652 O4 2TF 33 2TF H1 H1 H 0 1 N N N -3.590 -49.654 16.270 -5.642 0.605 2.181 H1 2TF 34 2TF H2 H2 H 0 1 N N N -6.035 -49.589 16.709 -7.590 2.086 1.760 H2 2TF 35 2TF H3 H3 H 0 1 N N N -8.160 -47.874 14.406 -9.122 2.980 0.128 H3 2TF 36 2TF H4 H4 H 0 1 N N N -8.069 -49.335 15.131 -9.049 2.580 -1.502 H4 2TF 37 2TF H5 H5 H 0 1 N N N -4.192 -47.213 12.792 -5.581 -0.316 -1.988 H5 2TF 38 2TF H6 H6 H 0 1 N N N -2.336 -45.748 13.776 -2.567 -0.634 -1.866 H6 2TF 39 2TF H7 H7 H 0 1 N N N -3.268 -46.140 15.260 -2.221 1.078 -1.505 H7 2TF 40 2TF H8 H8 H 0 1 N N N -2.381 -43.839 15.505 -0.108 -0.064 -1.973 H8 2TF 41 2TF H9 H9 H 0 1 N N N 2.219 -42.808 13.750 0.904 -4.497 -0.007 H9 2TF 42 2TF H10 H10 H 0 1 N N N 2.634 -44.552 13.860 -0.659 -4.475 0.845 H10 2TF 43 2TF H11 H11 H 0 1 N N N 1.695 -43.939 12.457 -0.596 -4.873 -0.888 H11 2TF 44 2TF H12 H12 H 0 1 N N N -2.507 -47.410 16.849 -2.238 1.668 1.193 H12 2TF 45 2TF H13 H13 H 0 1 N N N -0.990 -48.363 16.716 -2.593 0.262 2.231 H13 2TF 46 2TF H14 H14 H 0 1 N N N -0.751 -46.434 18.314 -0.133 0.831 2.119 H14 2TF 47 2TF H15 H15 H 0 1 N N N 0.362 -46.293 16.911 -0.505 -0.819 1.564 H15 2TF 48 2TF H16 H16 H 0 1 N N N -1.321 -42.388 16.370 1.422 -0.986 -1.565 H16 2TF 49 2TF H17 H17 H 0 1 N N N -0.820 -40.551 17.901 3.868 -1.248 -1.492 H17 2TF 50 2TF H18 H18 H 0 1 N N N -0.606 -45.136 19.508 1.627 1.747 1.718 H18 2TF 51 2TF H19 H19 H 0 1 N N N -0.178 -43.287 21.075 4.072 1.478 1.782 H19 2TF 52 2TF H20 H20 H 0 1 N N N 0.283 -38.717 20.247 5.585 -2.090 0.271 H20 2TF 53 2TF H21 H21 H 0 1 N N N 1.170 -41.638 21.866 5.764 1.088 2.007 H21 2TF 54 2TF H22 H22 H 0 1 N N N 1.961 -41.136 20.334 5.713 -0.674 2.259 H22 2TF 55 2TF H23 H23 H 0 1 N N N 2.422 -39.646 22.112 7.919 0.201 2.532 H23 2TF 56 # 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 2TF O1 S1 DOUB N N 1 2TF C15 C14 SING N N 2 2TF C16 N3 DOUB Y N 3 2TF C16 C5 SING Y N 4 2TF N3 C17 SING Y N 5 2TF S1 C5 SING N N 6 2TF S1 O2 DOUB N N 7 2TF S1 N2 SING N N 8 2TF C14 C13 TRIP N N 9 2TF C5 C19 DOUB Y N 10 2TF C13 C2 SING N N 11 2TF C3 N2 SING N N 12 2TF C3 C2 SING N N 13 2TF C17 N4 SING N N 14 2TF C17 C18 DOUB Y N 15 2TF N2 C4 SING N N 16 2TF C2 N1 SING N N 17 2TF C19 C18 SING Y N 18 2TF C4 C1 SING N N 19 2TF N1 C1 SING N N 20 2TF N1 C6 SING N N 21 2TF C11 C6 DOUB Y N 22 2TF C11 C10 SING Y N 23 2TF C6 C7 SING Y N 24 2TF C10 C9 DOUB Y N 25 2TF C7 C8 DOUB Y N 26 2TF C9 C8 SING Y N 27 2TF C9 C12 SING N N 28 2TF O3 C12 SING N N 29 2TF C12 C20 SING N N 30 2TF C12 C21 SING N N 31 2TF F2 C21 SING N N 32 2TF C20 O4 SING N N 33 2TF C21 F1 SING N N 34 2TF C21 F3 SING N N 35 2TF C19 H1 SING N N 36 2TF C18 H2 SING N N 37 2TF N4 H3 SING N N 38 2TF N4 H4 SING N N 39 2TF C16 H5 SING N N 40 2TF C3 H6 SING N N 41 2TF C3 H7 SING N N 42 2TF C2 H8 SING N N 43 2TF C15 H9 SING N N 44 2TF C15 H10 SING N N 45 2TF C15 H11 SING N N 46 2TF C4 H12 SING N N 47 2TF C4 H13 SING N N 48 2TF C1 H14 SING N N 49 2TF C1 H15 SING N N 50 2TF C11 H16 SING N N 51 2TF C10 H17 SING N N 52 2TF C7 H18 SING N N 53 2TF C8 H19 SING N N 54 2TF O3 H20 SING N N 55 2TF C20 H21 SING N N 56 2TF C20 H22 SING N N 57 2TF O4 H23 SING N N 58 # 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 2TF SMILES ACDLabs 12.01 "O=S(=O)(c1ccc(nc1)N)N3CC(C#CC)N(c2ccc(cc2)C(O)(C(F)(F)F)CO)CC3" 2TF InChI InChI 1.03 "InChI=1S/C21H23F3N4O4S/c1-2-3-17-13-27(33(31,32)18-8-9-19(25)26-12-18)10-11-28(17)16-6-4-15(5-7-16)20(30,14-29)21(22,23)24/h4-9,12,17,29-30H,10-11,13-14H2,1H3,(H2,25,26)/t17-,20+/m0/s1" 2TF InChIKey InChI 1.03 HZYIALCWDCIMRP-FXAWDEMLSA-N 2TF SMILES_CANONICAL CACTVS 3.385 "CC#C[C@H]1CN(CCN1c2ccc(cc2)[C@](O)(CO)C(F)(F)F)[S](=O)(=O)c3ccc(N)nc3" 2TF SMILES CACTVS 3.385 "CC#C[CH]1CN(CCN1c2ccc(cc2)[C](O)(CO)C(F)(F)F)[S](=O)(=O)c3ccc(N)nc3" 2TF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC#C[C@H]1CN(CCN1c2ccc(cc2)[C@](CO)(C(F)(F)F)O)S(=O)(=O)c3ccc(nc3)N" 2TF SMILES "OpenEye OEToolkits" 1.7.6 "CC#CC1CN(CCN1c2ccc(cc2)C(CO)(C(F)(F)F)O)S(=O)(=O)c3ccc(nc3)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 2TF "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-{4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]phenyl}-3,3,3-trifluoropropane-1,2-diol" 2TF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-[4-[(2S)-4-(6-azanylpyridin-3-yl)sulfonyl-2-prop-1-ynyl-piperazin-1-yl]phenyl]-3,3,3-tris(fluoranyl)propane-1,2-diol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2TF "Create component" 2014-01-29 RCSB 2TF "Initial release" 2014-07-30 RCSB #