data_LTS # _chem_comp.id LTS _chem_comp.name "2-cyano-1-pyridin-4-yl-3-(4-{[3-(trifluoromethoxy)phenyl]sulfonyl}benzyl)guanidine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H16 F3 N5 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-08-15 _chem_comp.pdbx_modified_date 2013-12-20 _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 475.444 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LTS _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 4LTS _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 LTS C4 C4 C 0 1 Y N N 9.885 -1.231 47.510 4.133 -0.432 0.558 C4 LTS 1 LTS C5 C5 C 0 1 Y N N 8.928 -2.193 47.796 3.689 -1.379 -0.345 C5 LTS 2 LTS C6 C6 C 0 1 Y N N 8.841 -2.736 49.077 3.913 -1.204 -1.698 C6 LTS 3 LTS C10 C10 C 0 1 Y N N 8.916 -3.840 45.657 1.120 -2.419 0.262 C10 LTS 4 LTS C13 C13 C 0 1 Y N N 10.643 -5.596 44.401 -1.572 -1.792 0.311 C13 LTS 5 LTS C15 C15 C 0 1 Y N N 9.128 -5.099 46.200 0.337 -2.651 -0.852 C15 LTS 6 LTS C20 C20 C 0 1 N N N 9.136 -7.884 42.529 -3.579 2.487 -0.855 C20 LTS 7 LTS C24 C24 C 0 1 Y N N 11.950 -7.279 37.714 -7.965 -0.455 -0.317 C24 LTS 8 LTS C28 C28 C 0 1 Y N N 10.090 -8.370 38.717 -7.034 1.529 0.643 C28 LTS 9 LTS C1 C1 C 0 1 Y N N 9.693 -2.312 50.089 4.581 -0.082 -2.151 C1 LTS 10 LTS C2 C2 C 0 1 Y N N 10.643 -1.347 49.799 5.027 0.868 -1.253 C2 LTS 11 LTS C3 C3 C 0 1 Y N N 10.740 -0.807 48.521 4.803 0.695 0.105 C3 LTS 12 LTS S7 S7 S 0 1 N N N 7.852 -2.720 46.497 2.838 -2.811 0.229 S7 LTS 13 LTS O8 O8 O 0 1 N N N 6.817 -3.488 47.097 3.003 -3.805 -0.774 O8 LTS 14 LTS O9 O9 O 0 1 N N N 7.618 -1.579 45.698 3.233 -2.998 1.581 O9 LTS 15 LTS C11 C11 C 0 1 Y N N 9.567 -3.450 44.503 0.558 -1.873 1.401 C11 LTS 16 LTS C12 C12 C 0 1 Y N N 10.423 -4.333 43.880 -0.788 -1.560 1.426 C12 LTS 17 LTS C14 C14 C 0 1 Y N N 9.986 -5.985 45.552 -1.011 -2.343 -0.826 C14 LTS 18 LTS C16 C16 C 0 1 N N N 11.603 -6.554 43.724 -3.039 -1.450 0.337 C16 LTS 19 LTS N17 N17 N 0 1 N N N 11.695 -6.362 42.279 -3.228 -0.071 -0.120 N17 LTS 20 LTS C18 C18 C 0 1 N N N 11.156 -7.206 41.338 -4.484 0.462 -0.180 C18 LTS 21 LTS N19 N19 N 0 1 N N N 10.041 -7.913 41.527 -4.647 1.737 -0.486 N19 LTS 22 LTS N21 N21 N 0 1 N N N 8.372 -7.897 43.368 -2.685 3.115 -1.163 N21 LTS 23 LTS N22 N22 N 0 1 N N N 11.849 -7.345 40.150 -5.575 -0.324 0.076 N22 LTS 24 LTS C23 C23 C 0 1 Y N N 11.278 -7.649 38.891 -6.847 0.245 0.133 C23 LTS 25 LTS C25 C25 C 0 1 Y N N 11.431 -7.571 36.467 -9.205 0.143 -0.243 C25 LTS 26 LTS N26 N26 N 0 1 Y N N 10.290 -8.243 36.358 -9.341 1.361 0.247 N26 LTS 27 LTS C27 C27 C 0 1 Y N N 9.624 -8.632 37.436 -8.308 2.056 0.683 C27 LTS 28 LTS O29 O29 O 0 1 N N N 11.668 0.149 48.270 5.240 1.628 0.991 O29 LTS 29 LTS C30 C30 C 0 1 N N N 12.755 -0.178 47.390 5.923 2.763 0.454 C30 LTS 30 LTS F31 F31 F 0 1 N N N 12.303 -0.298 46.077 5.074 3.446 -0.423 F31 LTS 31 LTS F32 F32 F 0 1 N N N 13.710 0.825 47.449 6.301 3.616 1.497 F32 LTS 32 LTS F33 F33 F 0 1 N N N 13.372 -1.363 47.775 7.063 2.338 -0.236 F33 LTS 33 LTS H4 H4 H 0 1 N N N 9.965 -0.817 46.516 3.954 -0.567 1.614 H4 LTS 34 LTS H6 H6 H 0 1 N N N 8.102 -3.496 49.285 3.566 -1.946 -2.402 H6 LTS 35 LTS H15 H15 H 0 1 N N N 8.633 -5.389 47.115 0.777 -3.073 -1.744 H15 LTS 36 LTS H24 H24 H 0 1 N N N 12.892 -6.755 37.785 -7.860 -1.451 -0.723 H24 LTS 37 LTS H28 H28 H 0 1 N N N 9.538 -8.721 39.577 -6.192 2.103 1.003 H28 LTS 38 LTS H1 H1 H 0 1 N N N 9.616 -2.727 51.083 4.755 0.052 -3.209 H1 LTS 39 LTS H2 H2 H 0 1 N N N 11.316 -1.010 50.574 5.549 1.744 -1.607 H2 LTS 40 LTS H11 H11 H 0 1 N N N 9.407 -2.464 44.093 1.171 -1.692 2.272 H11 LTS 41 LTS H12 H12 H 0 1 N N N 10.929 -4.035 42.973 -1.226 -1.129 2.314 H12 LTS 42 LTS H14 H14 H 0 1 N N N 10.138 -6.977 45.950 -1.623 -2.524 -1.697 H14 LTS 43 LTS H16 H16 H 0 1 N N N 12.603 -6.410 44.159 -3.582 -2.129 -0.321 H16 LTS 44 LTS H16A H16A H 0 0 N N N 11.263 -7.582 43.918 -3.418 -1.551 1.355 H16A LTS 45 LTS HN17 HN17 H 0 0 N N N 12.187 -5.556 41.950 -2.461 0.463 -0.379 HN17 LTS 46 LTS HN22 HN22 H 0 0 N N N 12.841 -7.220 40.183 -5.463 -1.277 0.218 HN22 LTS 47 LTS H25 H25 H 0 1 N N N 11.955 -7.252 35.578 -10.077 -0.392 -0.590 H25 LTS 48 LTS H27 H27 H 0 1 N N N 8.694 -9.167 37.314 -8.462 3.050 1.077 H27 LTS 49 # 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 LTS C4 C5 DOUB Y N 1 LTS C4 C3 SING Y N 2 LTS C5 C6 SING Y N 3 LTS C5 S7 SING N N 4 LTS C6 C1 DOUB Y N 5 LTS C10 C15 DOUB Y N 6 LTS C10 S7 SING N N 7 LTS C10 C11 SING Y N 8 LTS C13 C12 SING Y N 9 LTS C13 C14 DOUB Y N 10 LTS C13 C16 SING N N 11 LTS C15 C14 SING Y N 12 LTS C20 N19 SING N N 13 LTS C20 N21 TRIP N N 14 LTS C24 C23 DOUB Y N 15 LTS C24 C25 SING Y N 16 LTS C28 C23 SING Y N 17 LTS C28 C27 DOUB Y N 18 LTS C1 C2 SING Y N 19 LTS C2 C3 DOUB Y N 20 LTS C3 O29 SING N N 21 LTS S7 O8 DOUB N N 22 LTS S7 O9 DOUB N N 23 LTS C11 C12 DOUB Y N 24 LTS C16 N17 SING N N 25 LTS N17 C18 SING N N 26 LTS C18 N19 DOUB N N 27 LTS C18 N22 SING N N 28 LTS N22 C23 SING N N 29 LTS C25 N26 DOUB Y N 30 LTS N26 C27 SING Y N 31 LTS O29 C30 SING N N 32 LTS C30 F31 SING N N 33 LTS C30 F32 SING N N 34 LTS C30 F33 SING N N 35 LTS C4 H4 SING N N 36 LTS C6 H6 SING N N 37 LTS C15 H15 SING N N 38 LTS C24 H24 SING N N 39 LTS C28 H28 SING N N 40 LTS C1 H1 SING N N 41 LTS C2 H2 SING N N 42 LTS C11 H11 SING N N 43 LTS C12 H12 SING N N 44 LTS C14 H14 SING N N 45 LTS C16 H16 SING N N 46 LTS C16 H16A SING N N 47 LTS N17 HN17 SING N N 48 LTS N22 HN22 SING N N 49 LTS C25 H25 SING N N 50 LTS C27 H27 SING N N 51 # 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 LTS SMILES ACDLabs 12.01 "FC(F)(F)Oc1cc(ccc1)S(=O)(=O)c2ccc(cc2)CN/C(=N\C#N)Nc3ccncc3" LTS InChI InChI 1.03 "InChI=1S/C21H16F3N5O3S/c22-21(23,24)32-17-2-1-3-19(12-17)33(30,31)18-6-4-15(5-7-18)13-27-20(28-14-25)29-16-8-10-26-11-9-16/h1-12H,13H2,(H2,26,27,28,29)" LTS InChIKey InChI 1.03 OSHZYJJYBZWSLR-UHFFFAOYSA-N LTS SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)Oc1cccc(c1)[S](=O)(=O)c2ccc(CNC(Nc3ccncc3)=NC#N)cc2" LTS SMILES CACTVS 3.385 "FC(F)(F)Oc1cccc(c1)[S](=O)(=O)c2ccc(CNC(Nc3ccncc3)=NC#N)cc2" LTS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)S(=O)(=O)c2ccc(cc2)CN/C(=N\C#N)/Nc3ccncc3)OC(F)(F)F" LTS SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)S(=O)(=O)c2ccc(cc2)CNC(=NC#N)Nc3ccncc3)OC(F)(F)F" # 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 LTS "SYSTEMATIC NAME" ACDLabs 12.01 "2-cyano-1-pyridin-4-yl-3-(4-{[3-(trifluoromethoxy)phenyl]sulfonyl}benzyl)guanidine" LTS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-cyano-1-pyridin-4-yl-3-[[4-[3-(trifluoromethyloxy)phenyl]sulfonylphenyl]methyl]guanidine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LTS "Create component" 2013-08-15 RCSB LTS "Initial release" 2013-12-25 RCSB #