data_2TG # _chem_comp.id 2TG _chem_comp.name "5-{[(3S)-3-(prop-1-yn-1-yl)-4-{4-[S-(trifluoromethyl)sulfonimidoyl]phenyl}piperazin-1-yl]sulfonyl}pyridin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H20 F3 N5 O3 S2" _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 487.519 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2TG _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 4OHO _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 2TG C19 C19 C 0 1 Y N N 44.601 -20.899 -15.529 -4.304 -1.163 1.424 C19 2TG 1 2TG C18 C18 C 0 1 Y N N 45.276 -19.713 -15.753 -4.152 -2.537 1.398 C18 2TG 2 2TG C17 C17 C 0 1 Y N N 45.062 -18.670 -14.884 -4.144 -3.194 0.171 C17 2TG 3 2TG N4 N4 N 0 1 N N N 45.703 -17.523 -15.059 -3.993 -4.575 0.130 N4 2TG 4 2TG N3 N3 N 0 1 Y N N 44.225 -18.815 -13.828 -4.281 -2.515 -0.957 N3 2TG 5 2TG C16 C16 C 0 1 Y N N 43.568 -19.927 -13.586 -4.428 -1.203 -0.962 C16 2TG 6 2TG C15 C15 C 0 1 Y N N 43.733 -20.997 -14.442 -4.444 -0.488 0.218 C15 2TG 7 2TG S2 S2 S 0 1 N N N 42.831 -22.449 -14.151 -4.642 1.263 0.196 S2 2TG 8 2TG O2 O2 O 0 1 N N N 42.491 -22.530 -12.716 -5.291 1.577 -1.028 O2 2TG 9 2TG O3 O3 O 0 1 N N N 43.678 -23.598 -14.569 -5.163 1.624 1.467 O3 2TG 10 2TG N2 N2 N 0 1 N N N 41.447 -22.385 -14.929 -3.127 1.926 0.105 N2 2TG 11 2TG C3 C3 C 0 1 N N N 40.864 -21.063 -14.709 -2.501 2.204 -1.196 C3 2TG 12 2TG C2 C2 C 0 1 N N S 39.489 -20.972 -15.404 -1.102 1.581 -1.207 C2 2TG 13 2TG C5 C5 C 0 1 N N N 38.550 -21.882 -14.681 -1.216 0.114 -1.151 C5 2TG 14 2TG C6 C6 C 0 1 N N N 37.758 -22.684 -14.219 -1.308 -1.055 -1.106 C6 2TG 15 2TG C7 C7 C 0 1 N N N 36.909 -23.710 -13.613 -1.423 -2.522 -1.050 C7 2TG 16 2TG C4 C4 C 0 1 N N N 41.708 -22.604 -16.331 -2.374 2.257 1.324 C4 2TG 17 2TG C1 C1 C 0 1 N N N 40.380 -22.663 -17.068 -0.979 1.632 1.220 C1 2TG 18 2TG N1 N1 N 0 1 N N N 39.545 -21.496 -16.765 -0.347 2.059 -0.040 N1 2TG 19 2TG C8 C8 C 0 1 Y N N 38.570 -21.101 -17.649 0.985 1.643 -0.101 C8 2TG 20 2TG C13 C13 C 0 1 Y N N 38.549 -21.507 -18.972 1.870 1.992 0.911 C13 2TG 21 2TG C12 C12 C 0 1 Y N N 37.549 -21.081 -19.837 3.186 1.580 0.848 C12 2TG 22 2TG C9 C9 C 0 1 Y N N 37.540 -20.315 -17.190 1.426 0.875 -1.171 C9 2TG 23 2TG C10 C10 C 0 1 Y N N 36.535 -19.906 -18.054 2.744 0.467 -1.228 C10 2TG 24 2TG C11 C11 C 0 1 Y N N 36.531 -20.274 -19.369 3.624 0.821 -0.222 C11 2TG 25 2TG S1 S1 S 0 1 N N S 35.247 -19.727 -20.375 5.305 0.297 -0.299 S1 2TG 26 2TG C14 C14 C 0 1 N N N 35.210 -20.682 -21.929 5.440 -1.311 0.529 C14 2TG 27 2TG F2 F2 F 0 1 N N N 34.003 -20.700 -22.634 4.619 -2.240 -0.118 F2 2TG 28 2TG F3 F3 F 0 1 N N N 35.525 -21.983 -21.717 6.768 -1.750 0.482 F3 2TG 29 2TG F1 F1 F 0 1 N N N 36.215 -20.000 -22.517 5.038 -1.184 1.863 F1 2TG 30 2TG O1 O1 O 0 1 N N N 33.970 -20.035 -19.677 5.711 0.299 -1.661 O1 2TG 31 2TG N5 N5 N 0 1 N N N 35.293 -18.145 -20.658 6.148 1.281 0.444 N5 2TG 32 2TG H1 H1 H 0 1 N N N 44.745 -21.741 -16.190 -4.318 -0.627 2.362 H1 2TG 33 2TG H2 H2 H 0 1 N N N 45.953 -19.609 -16.588 -4.040 -3.093 2.317 H2 2TG 34 2TG H3 H3 H 0 1 N N N 45.454 -16.887 -14.329 -3.893 -5.076 0.954 H3 2TG 35 2TG H4 H4 H 0 1 N N N 46.689 -17.686 -15.037 -3.987 -5.037 -0.723 H4 2TG 36 2TG H5 H5 H 0 1 N N N 42.911 -20.002 -12.732 -4.536 -0.683 -1.902 H5 2TG 37 2TG H6 H6 H 0 1 N N N 40.739 -20.895 -13.629 -3.103 1.767 -1.993 H6 2TG 38 2TG H7 H7 H 0 1 N N N 41.534 -20.295 -15.124 -2.423 3.282 -1.342 H7 2TG 39 2TG H8 H8 H 0 1 N N N 39.122 -19.935 -15.387 -0.581 1.870 -2.120 H8 2TG 40 2TG H9 H9 H 0 1 N N N 35.855 -23.501 -13.848 -0.427 -2.965 -1.057 H9 2TG 41 2TG H10 H10 H 0 1 N N N 37.185 -24.697 -14.013 -1.942 -2.811 -0.136 H10 2TG 42 2TG H11 H11 H 0 1 N N N 37.049 -23.704 -12.522 -1.985 -2.875 -1.914 H11 2TG 43 2TG H12 H12 H 0 1 N N N 42.316 -21.778 -16.728 -2.284 3.339 1.416 H12 2TG 44 2TG H13 H13 H 0 1 N N N 42.248 -23.553 -16.464 -2.891 1.855 2.195 H13 2TG 45 2TG H14 H14 H 0 1 N N N 40.573 -22.693 -18.151 -0.370 1.958 2.063 H14 2TG 46 2TG H15 H15 H 0 1 N N N 39.844 -23.575 -16.766 -1.065 0.545 1.233 H15 2TG 47 2TG H16 H16 H 0 1 N N N 39.323 -22.166 -19.338 1.529 2.585 1.747 H16 2TG 48 2TG H17 H17 H 0 1 N N N 37.568 -21.381 -20.874 3.875 1.851 1.635 H17 2TG 49 2TG H18 H18 H 0 1 N N N 37.513 -20.015 -16.153 0.740 0.598 -1.958 H18 2TG 50 2TG H19 H19 H 0 1 N N N 35.737 -19.282 -17.678 3.088 -0.131 -2.060 H19 2TG 51 2TG H21 H21 H 0 1 N N N 34.475 -17.680 -20.320 7.111 1.169 0.475 H21 2TG 52 # 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 2TG C19 C18 DOUB Y N 1 2TG C19 C15 SING Y N 2 2TG C18 C17 SING Y N 3 2TG C17 N4 SING N N 4 2TG C17 N3 DOUB Y N 5 2TG N3 C16 SING Y N 6 2TG C16 C15 DOUB Y N 7 2TG C15 S2 SING N N 8 2TG S2 O2 DOUB N N 9 2TG S2 O3 DOUB N N 10 2TG S2 N2 SING N N 11 2TG N2 C3 SING N N 12 2TG N2 C4 SING N N 13 2TG C3 C2 SING N N 14 2TG C2 C5 SING N N 15 2TG C2 N1 SING N N 16 2TG C5 C6 TRIP N N 17 2TG C6 C7 SING N N 18 2TG C4 C1 SING N N 19 2TG C1 N1 SING N N 20 2TG N1 C8 SING N N 21 2TG C8 C13 DOUB Y N 22 2TG C8 C9 SING Y N 23 2TG C13 C12 SING Y N 24 2TG C12 C11 DOUB Y N 25 2TG C9 C10 DOUB Y N 26 2TG C10 C11 SING Y N 27 2TG C11 S1 SING N N 28 2TG S1 C14 SING N N 29 2TG S1 O1 DOUB N N 30 2TG S1 N5 DOUB N N 31 2TG C14 F2 SING N N 32 2TG C14 F3 SING N N 33 2TG C14 F1 SING N N 34 2TG C19 H1 SING N N 35 2TG C18 H2 SING N N 36 2TG N4 H3 SING N N 37 2TG N4 H4 SING N N 38 2TG C16 H5 SING N N 39 2TG C3 H6 SING N N 40 2TG C3 H7 SING N N 41 2TG C2 H8 SING N N 42 2TG C7 H9 SING N N 43 2TG C7 H10 SING N N 44 2TG C7 H11 SING N N 45 2TG C4 H12 SING N N 46 2TG C4 H13 SING N N 47 2TG C1 H14 SING N N 48 2TG C1 H15 SING N N 49 2TG C13 H16 SING N N 50 2TG C12 H17 SING N N 51 2TG C9 H18 SING N N 52 2TG C10 H19 SING N N 53 2TG N5 H21 SING N N 54 # 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 2TG SMILES ACDLabs 12.01 "O=S(=O)(c1ccc(nc1)N)N3CC(C#CC)N(c2ccc(cc2)S(=O)(=N)C(F)(F)F)CC3" 2TG InChI InChI 1.03 "InChI=1S/C19H20F3N5O3S2/c1-2-3-15-13-26(32(29,30)17-8-9-18(23)25-12-17)10-11-27(15)14-4-6-16(7-5-14)31(24,28)19(20,21)22/h4-9,12,15,24H,10-11,13H2,1H3,(H2,23,25)/t15-,31-/m0/s1" 2TG InChIKey InChI 1.03 ULWPZVFGWXVNBJ-IWAYBZMOSA-N 2TG SMILES_CANONICAL CACTVS 3.385 "CC#C[C@H]1CN(CCN1c2ccc(cc2)[S@](=N)(=O)C(F)(F)F)[S](=O)(=O)c3ccc(N)nc3" 2TG SMILES CACTVS 3.385 "CC#C[CH]1CN(CCN1c2ccc(cc2)[S](=N)(=O)C(F)(F)F)[S](=O)(=O)c3ccc(N)nc3" 2TG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC#C[C@H]1CN(CCN1c2ccc(cc2)S(=N)(=O)C(F)(F)F)S(=O)(=O)c3ccc(nc3)N" 2TG SMILES "OpenEye OEToolkits" 1.7.6 "CC#CC1CN(CCN1c2ccc(cc2)S(=N)(=O)C(F)(F)F)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 2TG "SYSTEMATIC NAME" ACDLabs 12.01 "5-{[(3S)-3-(prop-1-yn-1-yl)-4-{4-[S-(trifluoromethyl)sulfonimidoyl]phenyl}piperazin-1-yl]sulfonyl}pyridin-2-amine" 2TG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-[(3S)-3-prop-1-ynyl-4-[4-(trifluoromethylsulfonimidoyl)phenyl]piperazin-1-yl]sulfonylpyridin-2-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2TG "Create component" 2014-01-29 RCSB 2TG "Initial release" 2014-07-30 RCSB #