data_2TO # _chem_comp.id 2TO _chem_comp.name "2-(2-{4-[(6-aminopyridin-3-yl)sulfonyl]piperazin-1-yl}-3,3'-bipyridin-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H20 F6 N6 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-01-30 _chem_comp.pdbx_modified_date 2014-07-18 _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 562.488 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2TO _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 4OLH _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 2TO C17 C17 C 0 1 Y N N 44.860 -20.800 -15.518 -5.007 1.836 -1.196 C17 2TO 1 2TO C18 C18 C 0 1 Y N N 45.426 -19.562 -15.663 -4.922 3.212 -1.085 C18 2TO 2 2TO C19 C19 C 0 1 Y N N 45.115 -18.534 -14.782 -4.890 3.789 0.181 C19 2TO 3 2TO N6 N6 N 0 1 N N N 45.694 -17.327 -14.918 -4.805 5.171 0.307 N6 2TO 4 2TO N5 N5 N 0 1 Y N N 44.232 -18.767 -13.794 -4.940 3.033 1.267 N5 2TO 5 2TO C20 C20 C 0 1 Y N N 43.653 -19.949 -13.649 -5.021 1.718 1.191 C20 2TO 6 2TO C16 C16 C 0 1 Y N N 43.951 -20.995 -14.498 -5.056 1.080 -0.032 C16 2TO 7 2TO S1 S1 S 0 1 N N N 43.155 -22.532 -14.296 -5.172 -0.676 -0.117 S1 2TO 8 2TO O2 O2 O 0 1 N N N 43.982 -23.641 -14.697 -5.745 -1.100 1.112 O2 2TO 9 2TO O3 O3 O 0 1 N N N 42.740 -22.696 -12.872 -5.737 -0.981 -1.384 O3 2TO 10 2TO N3 N3 N 0 1 N N N 41.830 -22.551 -15.224 -3.625 -1.268 -0.140 N3 2TO 11 2TO C10 C10 C 0 1 N N N 42.193 -22.097 -16.556 -2.914 -1.472 -1.411 C10 2TO 12 2TO C11 C11 C 0 1 N N N 40.990 -22.092 -17.483 -1.549 -0.782 -1.322 C11 2TO 13 2TO C9 C9 C 0 1 N N N 40.852 -21.649 -14.651 -2.924 -1.599 1.110 C9 2TO 14 2TO C8 C8 C 0 1 N N N 39.581 -21.939 -15.392 -1.556 -0.909 1.097 C8 2TO 15 2TO N2 N2 N 0 1 N N N 39.765 -21.659 -16.813 -0.839 -1.262 -0.129 N2 2TO 16 2TO C6 C6 C 0 1 Y N N 38.693 -21.262 -17.597 0.464 -0.785 -0.100 C6 2TO 17 2TO N1 N1 N 0 1 Y N N 38.623 -21.873 -18.779 0.688 0.518 -0.156 N1 2TO 18 2TO C3 C3 C 0 1 Y N N 37.649 -21.623 -19.663 1.910 1.015 -0.125 C3 2TO 19 2TO C1 C1 C 0 1 Y N N 36.607 -20.744 -19.391 3.014 0.189 -0.034 C1 2TO 20 2TO C4 C4 C 0 1 N N N 35.445 -20.468 -20.359 4.402 0.777 -0.000 C4 2TO 21 2TO C21 C21 C 0 1 N N N 35.826 -19.457 -21.438 4.607 1.671 -1.225 C21 2TO 22 2TO F2 F2 F 0 1 N N N 36.827 -19.964 -22.148 5.933 2.112 -1.264 F2 2TO 23 2TO F3 F3 F 0 1 N N N 36.126 -18.341 -20.812 4.323 0.943 -2.386 F3 2TO 24 2TO F1 F1 F 0 1 N N N 34.812 -19.129 -22.252 3.750 2.774 -1.146 F1 2TO 25 2TO C22 C22 C 0 1 N N N 34.876 -21.732 -20.972 4.573 1.609 1.272 C22 2TO 26 2TO F5 F5 F 0 1 N N N 34.596 -22.586 -20.040 5.860 2.155 1.303 F5 2TO 27 2TO F6 F6 F 0 1 N N N 35.687 -22.312 -21.768 3.628 2.642 1.285 F6 2TO 28 2TO F4 F4 F 0 1 N N N 33.763 -21.419 -21.626 4.385 0.793 2.392 F4 2TO 29 2TO O1 O1 O 0 1 N N N 34.315 -19.971 -19.651 5.366 -0.277 -0.013 O1 2TO 30 2TO C2 C2 C 0 1 Y N N 36.670 -20.088 -18.174 2.835 -1.184 0.028 C2 2TO 31 2TO C5 C5 C 0 1 Y N N 37.697 -20.345 -17.246 1.535 -1.685 -0.005 C5 2TO 32 2TO C7 C7 C 0 1 Y N N 37.636 -19.622 -16.044 1.287 -3.146 0.064 C7 2TO 33 2TO C15 C15 C 0 1 Y N N 36.404 -19.373 -15.440 1.877 -4.011 -0.862 C15 2TO 34 2TO C14 C14 C 0 1 Y N N 36.347 -18.607 -14.269 1.615 -5.366 -0.754 C14 2TO 35 2TO C13 C13 C 0 1 Y N N 37.533 -18.126 -13.707 0.786 -5.816 0.257 C13 2TO 36 2TO N4 N4 N 0 1 Y N N 38.695 -18.372 -14.322 0.244 -4.976 1.117 N4 2TO 37 2TO C12 C12 C 0 1 Y N N 38.778 -19.102 -15.438 0.468 -3.679 1.058 C12 2TO 38 2TO H1 H1 H 0 1 N N N 45.119 -21.607 -16.187 -5.038 1.361 -2.165 H1 2TO 39 2TO H2 H2 H 0 1 N N N 46.121 -19.383 -16.470 -4.882 3.831 -1.969 H2 2TO 40 2TO H3 H3 H 0 1 N N N 45.359 -16.714 -14.203 -4.769 5.728 -0.486 H3 2TO 41 2TO H4 H4 H 0 1 N N N 46.686 -17.422 -14.838 -4.783 5.577 1.187 H4 2TO 42 2TO H5 H5 H 0 1 N N N 42.937 -20.097 -12.854 -5.059 1.133 2.099 H5 2TO 43 2TO H6 H6 H 0 1 N N N 42.960 -22.770 -16.967 -2.774 -2.539 -1.586 H6 2TO 44 2TO H7 H7 H 0 1 N N N 42.598 -21.077 -16.489 -3.493 -1.040 -2.228 H7 2TO 45 2TO H8 H8 H 0 1 N N N 40.839 -23.111 -17.869 -0.964 -1.015 -2.211 H8 2TO 46 2TO H9 H9 H 0 1 N N N 41.194 -21.409 -18.321 -1.690 0.296 -1.251 H9 2TO 47 2TO H10 H10 H 0 1 N N N 41.157 -20.602 -14.799 -3.506 -1.243 1.961 H10 2TO 48 2TO H11 H11 H 0 1 N N N 40.727 -21.846 -13.576 -2.793 -2.678 1.182 H11 2TO 49 2TO H12 H12 H 0 1 N N N 38.774 -21.305 -14.996 -1.693 0.171 1.132 H12 2TO 50 2TO H13 H13 H 0 1 N N N 39.314 -22.998 -15.260 -0.979 -1.231 1.964 H13 2TO 51 2TO H14 H14 H 0 1 N N N 37.674 -22.122 -20.621 2.050 2.085 -0.174 H14 2TO 52 2TO H15 H15 H 0 1 N N N 34.066 -20.591 -18.975 5.316 -0.847 -0.793 H15 2TO 53 2TO H16 H16 H 0 1 N N N 35.911 -19.359 -17.930 3.683 -1.849 0.100 H16 2TO 54 2TO H17 H17 H 0 1 N N N 35.498 -19.769 -15.873 2.520 -3.632 -1.643 H17 2TO 55 2TO H18 H18 H 0 1 N N N 35.396 -18.390 -13.805 2.052 -6.064 -1.453 H18 2TO 56 2TO H19 H19 H 0 1 N N N 37.511 -17.562 -12.786 0.580 -6.873 0.344 H19 2TO 57 2TO H20 H20 H 0 1 N N N 39.746 -19.292 -15.878 0.010 -3.023 1.783 H20 2TO 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 2TO F1 C21 SING N N 1 2TO F2 C21 SING N N 2 2TO F6 C22 SING N N 3 2TO F4 C22 SING N N 4 2TO C21 F3 SING N N 5 2TO C21 C4 SING N N 6 2TO C22 C4 SING N N 7 2TO C22 F5 SING N N 8 2TO C4 O1 SING N N 9 2TO C4 C1 SING N N 10 2TO C3 C1 DOUB Y N 11 2TO C3 N1 SING Y N 12 2TO C1 C2 SING Y N 13 2TO N1 C6 DOUB Y N 14 2TO C2 C5 DOUB Y N 15 2TO C6 C5 SING Y N 16 2TO C6 N2 SING N N 17 2TO C11 N2 SING N N 18 2TO C11 C10 SING N N 19 2TO C5 C7 SING N N 20 2TO N2 C8 SING N N 21 2TO C10 N3 SING N N 22 2TO C7 C15 DOUB Y N 23 2TO C7 C12 SING Y N 24 2TO C18 C17 DOUB Y N 25 2TO C18 C19 SING Y N 26 2TO C17 C16 SING Y N 27 2TO C15 C14 SING Y N 28 2TO C12 N4 DOUB Y N 29 2TO C8 C9 SING N N 30 2TO N3 C9 SING N N 31 2TO N3 S1 SING N N 32 2TO N6 C19 SING N N 33 2TO C19 N5 DOUB Y N 34 2TO O2 S1 DOUB N N 35 2TO C16 S1 SING N N 36 2TO C16 C20 DOUB Y N 37 2TO N4 C13 SING Y N 38 2TO S1 O3 DOUB N N 39 2TO C14 C13 DOUB Y N 40 2TO N5 C20 SING Y N 41 2TO C17 H1 SING N N 42 2TO C18 H2 SING N N 43 2TO N6 H3 SING N N 44 2TO N6 H4 SING N N 45 2TO C20 H5 SING N N 46 2TO C10 H6 SING N N 47 2TO C10 H7 SING N N 48 2TO C11 H8 SING N N 49 2TO C11 H9 SING N N 50 2TO C9 H10 SING N N 51 2TO C9 H11 SING N N 52 2TO C8 H12 SING N N 53 2TO C8 H13 SING N N 54 2TO C3 H14 SING N N 55 2TO O1 H15 SING N N 56 2TO C2 H16 SING N N 57 2TO C15 H17 SING N N 58 2TO C14 H18 SING N N 59 2TO C13 H19 SING N N 60 2TO C12 H20 SING N N 61 # 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 2TO SMILES ACDLabs 12.01 "O=S(=O)(c1ccc(nc1)N)N4CCN(c2ncc(cc2c3cccnc3)C(O)(C(F)(F)F)C(F)(F)F)CC4" 2TO InChI InChI 1.03 "InChI=1S/C22H20F6N6O3S/c23-21(24,25)20(35,22(26,27)28)15-10-17(14-2-1-5-30-11-14)19(32-12-15)33-6-8-34(9-7-33)38(36,37)16-3-4-18(29)31-13-16/h1-5,10-13,35H,6-9H2,(H2,29,31)" 2TO InChIKey InChI 1.03 WSCXEOSPTMGMGQ-UHFFFAOYSA-N 2TO SMILES_CANONICAL CACTVS 3.385 "Nc1ccc(cn1)[S](=O)(=O)N2CCN(CC2)c3ncc(cc3c4cccnc4)C(O)(C(F)(F)F)C(F)(F)F" 2TO SMILES CACTVS 3.385 "Nc1ccc(cn1)[S](=O)(=O)N2CCN(CC2)c3ncc(cc3c4cccnc4)C(O)(C(F)(F)F)C(F)(F)F" 2TO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cnc1)c2cc(cnc2N3CCN(CC3)S(=O)(=O)c4ccc(nc4)N)C(C(F)(F)F)(C(F)(F)F)O" 2TO SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cnc1)c2cc(cnc2N3CCN(CC3)S(=O)(=O)c4ccc(nc4)N)C(C(F)(F)F)(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 2TO "SYSTEMATIC NAME" ACDLabs 12.01 "2-(2-{4-[(6-aminopyridin-3-yl)sulfonyl]piperazin-1-yl}-3,3'-bipyridin-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol" 2TO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[6-[4-(6-azanylpyridin-3-yl)sulfonylpiperazin-1-yl]-5-pyridin-3-yl-pyridin-3-yl]-1,1,1,3,3,3-hexakis(fluoranyl)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 2TO "Create component" 2014-01-30 RCSB 2TO "Initial release" 2014-07-23 RCSB #