data_P1E # _chem_comp.id P1E _chem_comp.name "4-{[4-{[(1R,2R)-2-(dimethylamino)cyclopentyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-N-methylbenzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H25 F3 N6 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-04-17 _chem_comp.pdbx_modified_date 2011-06-04 _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 458.501 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P1E _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 3H3C _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 P1E C4 C4 C 0 1 Y N N 16.911 -10.306 1.138 2.240 0.870 0.298 C4 P1E 1 P1E C6 C6 C 0 1 Y N N 18.895 -10.786 2.429 3.993 -0.492 -0.611 C6 P1E 2 P1E C9 C9 C 0 1 Y N N 14.698 -9.571 2.019 -0.068 0.177 0.341 C9 P1E 3 P1E C13 C13 C 0 1 Y N N 12.579 -8.715 2.497 -0.548 -2.075 0.227 C13 P1E 4 P1E F22 F22 F 0 1 N N N 12.201 -7.726 5.762 -2.279 -4.122 0.111 F22 P1E 5 P1E C15 C15 C 0 1 N N N 11.748 -8.646 4.847 -2.925 -2.882 0.164 C15 P1E 6 P1E F16 F16 F 0 1 N N N 10.725 -7.974 4.209 -3.714 -2.718 -0.979 F16 P1E 7 P1E F21 F21 F 0 1 N N N 11.318 -9.818 5.478 -3.737 -2.828 1.303 F21 P1E 8 P1E C12 C12 C 0 1 Y N N 12.805 -8.984 3.825 -1.897 -1.782 0.228 C12 P1E 9 P1E N14 N14 N 0 1 Y N N 13.563 -9.020 1.643 0.331 -1.085 0.284 N14 P1E 10 P1E C11 C11 C 0 1 Y N N 14.026 -9.552 4.219 -2.288 -0.442 0.289 C11 P1E 11 P1E N8 N8 N 0 1 N N N 14.292 -9.818 5.554 -3.630 -0.101 0.291 N8 P1E 12 P1E C25 C25 C 0 1 N N R 15.594 -10.365 5.903 -4.028 1.308 0.355 C25 P1E 13 P1E C28 C28 C 0 1 N N N 15.563 -11.905 5.756 -4.103 1.781 1.822 C28 P1E 14 P1E C31 C31 C 0 1 N N N 15.766 -12.454 7.182 -5.309 2.734 1.915 C31 P1E 15 P1E C27 C27 C 0 1 N N N 16.397 -11.313 8.017 -5.924 2.806 0.502 C27 P1E 16 P1E C24 C24 C 0 1 N N R 15.971 -9.987 7.376 -5.471 1.488 -0.177 C24 P1E 17 P1E N26 N26 N 0 1 N N N 17.125 -9.063 7.420 -5.473 1.629 -1.639 N26 P1E 18 P1E C30 C30 C 0 1 N N N 17.481 -8.691 8.803 -4.986 0.403 -2.286 C30 P1E 19 P1E C29 C29 C 0 1 N N N 16.765 -7.788 6.790 -6.809 1.989 -2.132 C29 P1E 20 P1E N10 N10 N 0 1 Y N N 14.934 -9.860 3.299 -1.352 0.501 0.344 N10 P1E 21 P1E N7 N7 N 0 1 N N N 15.611 -9.833 1.028 0.882 1.183 0.405 N7 P1E 22 P1E C5 C5 C 0 1 Y N N 17.589 -10.344 2.374 2.650 -0.186 -0.507 C5 P1E 23 P1E C3 C3 C 0 1 Y N N 17.560 -10.695 -0.050 3.184 1.617 0.991 C3 P1E 24 P1E C2 C2 C 0 1 Y N N 18.874 -11.150 0.034 4.525 1.305 0.883 C2 P1E 25 P1E C1 C1 C 0 1 Y N N 19.557 -11.197 1.257 4.929 0.250 0.085 C1 P1E 26 P1E S18 S18 S 0 1 N N N 21.271 -11.765 1.398 6.641 -0.144 -0.051 S18 P1E 27 P1E O19 O19 O 0 1 N N N 21.263 -13.055 2.040 7.263 0.362 1.122 O19 P1E 28 P1E O20 O20 O 0 1 N N N 21.929 -11.469 0.176 6.709 -1.509 -0.440 O20 P1E 29 P1E N17 N17 N 0 1 N N N 21.856 -10.682 2.520 7.247 0.734 -1.318 N17 P1E 30 P1E C23 C23 C 0 1 N N N 22.024 -9.228 2.296 7.285 2.197 -1.243 C23 P1E 31 P1E H6 H6 H 0 1 N N N 19.412 -10.817 3.377 4.312 -1.313 -1.236 H6 P1E 32 P1E H13 H13 H 0 1 N N N 11.651 -8.278 2.158 -0.212 -3.101 0.181 H13 P1E 33 P1E HN8 HN8 H 0 1 N N N 14.207 -8.949 6.041 -4.307 -0.794 0.251 HN8 P1E 34 P1E H25 H25 H 0 1 N N N 16.350 -9.942 5.225 -3.331 1.926 -0.210 H25 P1E 35 P1E H28 H28 H 0 1 N N N 14.601 -12.240 5.340 -4.251 0.927 2.483 H28 P1E 36 P1E H28A H28A H 0 0 N N N 16.340 -12.265 5.066 -3.189 2.309 2.091 H28A P1E 37 P1E H31 H31 H 0 1 N N N 14.802 -12.757 7.616 -6.041 2.342 2.621 H31 P1E 38 P1E H31A H31A H 0 0 N N N 16.417 -13.340 7.173 -4.979 3.724 2.229 H31A P1E 39 P1E H27 H27 H 0 1 N N N 16.042 -11.363 9.057 -7.011 2.850 0.561 H27 P1E 40 P1E H27A H27A H 0 0 N N N 17.493 -11.403 8.030 -5.534 3.667 -0.041 H27A P1E 41 P1E H24 H24 H 0 1 N N N 15.130 -9.492 7.883 -6.104 0.657 0.133 H24 P1E 42 P1E H30 H30 H 0 1 N N N 17.570 -9.600 9.416 -5.632 -0.432 -2.014 H30 P1E 43 P1E H30A H30A H 0 0 N N N 18.441 -8.154 8.803 -4.998 0.534 -3.368 H30A P1E 44 P1E H30B H30B H 0 0 N N N 16.698 -8.042 9.221 -3.968 0.198 -1.956 H30B P1E 45 P1E H29 H29 H 0 1 N N N 16.675 -7.010 7.562 -7.075 2.982 -1.768 H29 P1E 46 P1E H29A H29A H 0 0 N N N 17.546 -7.502 6.070 -6.807 1.991 -3.222 H29A P1E 47 P1E H29B H29B H 0 0 N N N 15.804 -7.897 6.266 -7.538 1.263 -1.771 H29B P1E 48 P1E HN7 HN7 H 0 1 N N N 15.295 -9.658 0.095 0.605 2.105 0.524 HN7 P1E 49 P1E H5 H5 H 0 1 N N N 17.087 -10.028 3.276 1.919 -0.766 -1.050 H5 P1E 50 P1E H3 H3 H 0 1 N N N 17.052 -10.642 -1.002 2.869 2.441 1.614 H3 P1E 51 P1E H2 H2 H 0 1 N N N 19.378 -11.474 -0.864 5.259 1.886 1.421 H2 P1E 52 P1E HN17 HN17 H 0 0 N N N 21.217 -10.746 3.287 7.576 0.280 -2.109 HN17 P1E 53 P1E H23 H23 H 0 1 N N N 22.066 -8.710 3.265 6.273 2.581 -1.117 H23 P1E 54 P1E H23A H23A H 0 0 N N N 22.958 -9.048 1.744 7.898 2.501 -0.395 H23A P1E 55 P1E H23B H23B H 0 0 N N N 21.173 -8.846 1.713 7.714 2.596 -2.162 H23B P1E 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 P1E C4 N7 SING N N 1 P1E C4 C5 DOUB Y N 2 P1E C4 C3 SING Y N 3 P1E C6 C5 SING Y N 4 P1E C6 C1 DOUB Y N 5 P1E C9 N14 DOUB Y N 6 P1E C9 N10 SING Y N 7 P1E C9 N7 SING N N 8 P1E C13 C12 DOUB Y N 9 P1E C13 N14 SING Y N 10 P1E F22 C15 SING N N 11 P1E C15 F16 SING N N 12 P1E C15 F21 SING N N 13 P1E C15 C12 SING N N 14 P1E C12 C11 SING Y N 15 P1E C11 N8 SING N N 16 P1E C11 N10 DOUB Y N 17 P1E N8 C25 SING N N 18 P1E C25 C28 SING N N 19 P1E C25 C24 SING N N 20 P1E C28 C31 SING N N 21 P1E C31 C27 SING N N 22 P1E C27 C24 SING N N 23 P1E C24 N26 SING N N 24 P1E N26 C30 SING N N 25 P1E N26 C29 SING N N 26 P1E C3 C2 DOUB Y N 27 P1E C2 C1 SING Y N 28 P1E C1 S18 SING N N 29 P1E S18 O19 DOUB N N 30 P1E S18 O20 DOUB N N 31 P1E S18 N17 SING N N 32 P1E N17 C23 SING N N 33 P1E C6 H6 SING N N 34 P1E C13 H13 SING N N 35 P1E N8 HN8 SING N N 36 P1E C25 H25 SING N N 37 P1E C28 H28 SING N N 38 P1E C28 H28A SING N N 39 P1E C31 H31 SING N N 40 P1E C31 H31A SING N N 41 P1E C27 H27 SING N N 42 P1E C27 H27A SING N N 43 P1E C24 H24 SING N N 44 P1E C30 H30 SING N N 45 P1E C30 H30A SING N N 46 P1E C30 H30B SING N N 47 P1E C29 H29 SING N N 48 P1E C29 H29A SING N N 49 P1E C29 H29B SING N N 50 P1E N7 HN7 SING N N 51 P1E C5 H5 SING N N 52 P1E C3 H3 SING N N 53 P1E C2 H2 SING N N 54 P1E N17 HN17 SING N N 55 P1E C23 H23 SING N N 56 P1E C23 H23A SING N N 57 P1E C23 H23B 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 P1E SMILES ACDLabs 10.04 "O=S(=O)(NC)c1ccc(cc1)Nc2nc(c(cn2)C(F)(F)F)NC3CCCC3N(C)C" P1E SMILES_CANONICAL CACTVS 3.341 "CN[S](=O)(=O)c1ccc(Nc2ncc(c(N[C@@H]3CCC[C@H]3N(C)C)n2)C(F)(F)F)cc1" P1E SMILES CACTVS 3.341 "CN[S](=O)(=O)c1ccc(Nc2ncc(c(N[CH]3CCC[CH]3N(C)C)n2)C(F)(F)F)cc1" P1E SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CNS(=O)(=O)c1ccc(cc1)Nc2ncc(c(n2)N[C@@H]3CCC[C@H]3N(C)C)C(F)(F)F" P1E SMILES "OpenEye OEToolkits" 1.5.0 "CNS(=O)(=O)c1ccc(cc1)Nc2ncc(c(n2)NC3CCCC3N(C)C)C(F)(F)F" P1E InChI InChI 1.03 "InChI=1S/C19H25F3N6O2S/c1-23-31(29,30)13-9-7-12(8-10-13)25-18-24-11-14(19(20,21)22)17(27-18)26-15-5-4-6-16(15)28(2)3/h7-11,15-16,23H,4-6H2,1-3H3,(H2,24,25,26,27)/t15-,16-/m1/s1" P1E InChIKey InChI 1.03 CAUFYHKGKDJMQG-HZPDHXFCSA-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 P1E "SYSTEMATIC NAME" ACDLabs 10.04 "4-{[4-{[(1R,2R)-2-(dimethylamino)cyclopentyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-N-methylbenzenesulfonamide" P1E "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[[4-[[(1R,2R)-2-dimethylaminocyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site P1E "Create component" 2009-04-17 RCSB P1E "Modify aromatic_flag" 2011-06-04 RCSB P1E "Modify descriptor" 2011-06-04 RCSB #