data_NK7 # _chem_comp.id NK7 _chem_comp.name "4-{[4-(trifluoromethyl)benzyl][(3S,4S)-4-{[4-(trifluoromethyl)benzyl]amino}pyrrolidin-3-yl]sulfamoyl}benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H26 F6 N4 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-03-03 _chem_comp.pdbx_modified_date 2012-02-17 _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 600.576 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NK7 _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 3QRM _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 NK7 C1 C1 C 0 1 N N S 17.002 18.733 5.671 -0.791 1.895 1.413 C1 NK7 1 NK7 C2 C2 C 0 1 N N S 16.415 20.101 5.381 -1.372 3.011 0.522 C2 NK7 2 NK7 C3 C3 C 0 1 N N N 15.086 19.847 4.671 -1.915 4.069 1.506 C3 NK7 3 NK7 N4 N4 N 0 1 N N N 14.990 18.411 4.526 -2.175 3.315 2.760 N4 NK7 4 NK7 C5 C5 C 0 1 N N N 16.206 17.717 4.871 -1.033 2.371 2.862 C5 NK7 5 NK7 N6 N6 N 0 1 N N N 16.765 18.483 7.075 0.647 1.736 1.162 N6 NK7 6 NK7 C7 C7 C 0 1 N N N 17.689 19.042 8.046 1.096 0.380 1.503 C7 NK7 7 NK7 C8 C8 C 0 1 Y N N 18.823 18.049 8.151 2.573 0.256 1.232 C8 NK7 8 NK7 C9 C9 C 0 1 Y N N 18.583 16.825 8.742 3.486 0.558 2.226 C9 NK7 9 NK7 C10 C10 C 0 1 Y N N 19.596 15.890 8.834 4.841 0.444 1.977 C10 NK7 10 NK7 C11 C11 C 0 1 Y N N 20.844 16.170 8.328 5.283 0.028 0.735 C11 NK7 11 NK7 C12 C12 C 0 1 Y N N 21.089 17.390 7.726 4.370 -0.275 -0.258 C12 NK7 12 NK7 C13 C13 C 0 1 Y N N 20.080 18.337 7.638 3.015 -0.166 -0.008 C13 NK7 13 NK7 C14 C14 C 0 1 Y N N 20.068 19.795 4.025 -3.167 0.250 2.013 C14 NK7 14 NK7 C15 C15 C 0 1 Y N N 21.301 19.175 3.860 -3.017 -1.074 2.384 C15 NK7 15 NK7 C16 C16 C 0 1 Y N N 21.521 18.285 2.819 -3.231 -2.079 1.459 C16 NK7 16 NK7 C17 C17 C 0 1 N N N 22.825 17.637 2.630 -3.067 -3.521 1.863 C17 NK7 17 NK7 F18 F18 F 0 1 N N N 23.744 18.447 2.898 -4.288 -4.015 2.334 F18 NK7 18 NK7 F19 F19 F 0 1 N N N 22.913 16.634 3.379 -2.656 -4.272 0.756 F19 NK7 19 NK7 F20 F20 F 0 1 N N N 22.939 17.256 1.388 -2.105 -3.616 2.874 F20 NK7 20 NK7 N21 N21 N 0 1 N N N 17.237 20.875 4.450 -2.457 2.486 -0.310 N21 NK7 21 NK7 C22 C22 C 0 1 N N N 17.654 20.165 3.249 -3.694 2.010 0.314 C22 NK7 22 NK7 C23 C23 C 0 1 Y N N 19.029 19.531 3.148 -3.531 0.568 0.718 C23 NK7 23 NK7 C24 C24 C 0 1 Y N N 20.483 18.032 1.940 -3.594 -1.761 0.164 C24 NK7 24 NK7 C25 C25 C 0 1 Y N N 19.252 18.648 2.111 -3.744 -0.437 -0.207 C25 NK7 25 NK7 C26 C26 C 0 1 N N N 12.569 24.916 2.639 0.745 -2.596 -3.255 C26 NK7 26 NK7 S27 S27 S 0 1 N N N 17.483 22.365 4.689 -2.285 2.429 -1.956 S27 NK7 27 NK7 O28 O28 O 0 1 N N N 18.600 22.795 3.947 -3.591 2.260 -2.491 O28 NK7 28 NK7 O29 O29 O 0 1 N N N 17.637 22.610 6.057 -1.435 3.512 -2.309 O29 NK7 29 NK7 C30 C30 C 0 1 Y N N 16.148 23.081 4.163 -1.396 0.956 -2.338 C30 NK7 30 NK7 C31 C31 C 0 1 Y N N 15.969 23.272 2.808 -2.083 -0.184 -2.715 C31 NK7 31 NK7 C32 C32 C 0 1 Y N N 14.813 23.870 2.327 -1.394 -1.341 -3.015 C32 NK7 32 NK7 C34 C34 C 0 1 Y N N 13.979 24.073 4.556 0.687 -0.204 -2.561 C34 NK7 33 NK7 C35 C35 C 0 1 Y N N 15.144 23.475 5.036 -0.015 0.946 -2.263 C35 NK7 34 NK7 N36 N36 N 0 1 N N N 11.812 25.692 3.396 2.090 -2.611 -3.178 N36 NK7 35 NK7 O37 O37 O 0 1 N N N 12.275 24.692 1.492 0.144 -3.599 -3.586 O37 NK7 36 NK7 C38 C38 C 0 1 N N N 21.914 15.130 8.443 6.760 -0.095 0.464 C38 NK7 37 NK7 F39 F39 F 0 1 N N N 21.530 14.098 7.734 7.188 -1.387 0.790 F39 NK7 38 NK7 F40 F40 F 0 1 N N N 22.057 14.774 9.701 7.008 0.149 -0.891 F40 NK7 39 NK7 F41 F41 F 0 1 N N N 23.049 15.611 7.987 7.456 0.837 1.241 F41 NK7 40 NK7 C42 C42 C 0 1 Y N N 13.816 24.274 3.195 -0.001 -1.360 -2.936 C42 NK7 41 NK7 H1 H1 H 0 1 N N N 18.071 18.673 5.419 -1.314 0.955 1.232 H1 NK7 42 NK7 H2 H2 H 0 1 N N N 16.333 20.660 6.325 -0.589 3.442 -0.103 H2 NK7 43 NK7 H3 H3 H 0 1 N N N 14.246 20.236 5.265 -1.171 4.846 1.678 H3 NK7 44 NK7 H3A H3A H 0 1 N N N 15.068 20.340 3.688 -2.839 4.504 1.125 H3A NK7 45 NK7 HN4 HN4 H 0 1 N N N 14.263 18.085 5.130 -2.205 3.935 3.555 HN4 NK7 46 NK7 H5 H5 H 0 1 N N N 16.754 17.401 3.971 -1.292 1.528 3.501 H5 NK7 47 NK7 H5A H5A H 0 1 N N N 15.996 16.817 5.467 -0.150 2.883 3.246 H5A NK7 48 NK7 HN6 HN6 H 0 1 N N N 15.865 18.866 7.285 0.874 1.962 0.205 HN6 NK7 49 NK7 H7 H7 H 0 1 N N N 18.059 20.022 7.712 0.903 0.188 2.559 H7 NK7 50 NK7 H7A H7A H 0 1 N N N 17.197 19.175 9.021 0.553 -0.346 0.897 H7A NK7 51 NK7 H9 H9 H 0 1 N N N 17.602 16.598 9.133 3.140 0.883 3.196 H9 NK7 52 NK7 H10 H10 H 0 1 N N N 19.407 14.936 9.305 5.554 0.681 2.753 H10 NK7 53 NK7 H12 H12 H 0 1 N N N 22.068 17.606 7.324 4.716 -0.601 -1.228 H12 NK7 54 NK7 H13 H13 H 0 1 N N N 20.271 19.293 7.173 2.302 -0.406 -0.782 H13 NK7 55 NK7 H14 H14 H 0 1 N N N 19.919 20.486 4.841 -3.005 1.035 2.737 H14 NK7 56 NK7 H15 H15 H 0 1 N N N 22.101 19.390 4.553 -2.733 -1.322 3.396 H15 NK7 57 NK7 H22 H22 H 0 1 N N N 16.936 19.341 3.125 -3.911 2.613 1.196 H22 NK7 58 NK7 H22A H22A H 0 0 N N N 17.605 20.903 2.434 -4.516 2.098 -0.397 H22A NK7 59 NK7 H24 H24 H 0 1 N N N 20.632 17.351 1.115 -3.761 -2.546 -0.559 H24 NK7 60 NK7 H25 H25 H 0 1 N N N 18.452 18.432 1.419 -4.027 -0.189 -1.219 H25 NK7 61 NK7 H31 H31 H 0 1 N N N 16.735 22.953 2.116 -3.161 -0.169 -2.776 H31 NK7 62 NK7 H32 H32 H 0 1 N N N 14.691 24.021 1.265 -1.931 -2.231 -3.309 H32 NK7 63 NK7 H34 H34 H 0 1 N N N 13.205 24.379 5.244 1.765 -0.211 -2.502 H34 NK7 64 NK7 H35 H35 H 0 1 N N N 15.266 23.317 6.097 0.515 1.840 -1.972 H35 NK7 65 NK7 HN36 HN36 H 0 0 N N N 10.982 26.103 3.018 2.579 -3.422 -3.388 HN36 NK7 66 NK7 HN3A HN3A H 0 0 N N N 12.069 25.868 4.346 2.570 -1.810 -2.914 HN3A NK7 67 # 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 NK7 C1 C2 SING N N 1 NK7 C1 C5 SING N N 2 NK7 C1 N6 SING N N 3 NK7 C2 C3 SING N N 4 NK7 C2 N21 SING N N 5 NK7 C3 N4 SING N N 6 NK7 N4 C5 SING N N 7 NK7 N6 C7 SING N N 8 NK7 C7 C8 SING N N 9 NK7 C8 C9 DOUB Y N 10 NK7 C8 C13 SING Y N 11 NK7 C9 C10 SING Y N 12 NK7 C10 C11 DOUB Y N 13 NK7 C11 C12 SING Y N 14 NK7 C11 C38 SING N N 15 NK7 C12 C13 DOUB Y N 16 NK7 C14 C15 DOUB Y N 17 NK7 C14 C23 SING Y N 18 NK7 C15 C16 SING Y N 19 NK7 C16 C17 SING N N 20 NK7 C16 C24 DOUB Y N 21 NK7 C17 F18 SING N N 22 NK7 C17 F19 SING N N 23 NK7 C17 F20 SING N N 24 NK7 N21 C22 SING N N 25 NK7 N21 S27 SING N N 26 NK7 C22 C23 SING N N 27 NK7 C23 C25 DOUB Y N 28 NK7 C24 C25 SING Y N 29 NK7 C26 N36 SING N N 30 NK7 C26 O37 DOUB N N 31 NK7 C26 C42 SING N N 32 NK7 S27 O28 DOUB N N 33 NK7 S27 O29 DOUB N N 34 NK7 S27 C30 SING N N 35 NK7 C30 C31 DOUB Y N 36 NK7 C30 C35 SING Y N 37 NK7 C31 C32 SING Y N 38 NK7 C32 C42 DOUB Y N 39 NK7 C34 C35 DOUB Y N 40 NK7 C34 C42 SING Y N 41 NK7 C38 F39 SING N N 42 NK7 C38 F40 SING N N 43 NK7 C38 F41 SING N N 44 NK7 C1 H1 SING N N 45 NK7 C2 H2 SING N N 46 NK7 C3 H3 SING N N 47 NK7 C3 H3A SING N N 48 NK7 N4 HN4 SING N N 49 NK7 C5 H5 SING N N 50 NK7 C5 H5A SING N N 51 NK7 N6 HN6 SING N N 52 NK7 C7 H7 SING N N 53 NK7 C7 H7A SING N N 54 NK7 C9 H9 SING N N 55 NK7 C10 H10 SING N N 56 NK7 C12 H12 SING N N 57 NK7 C13 H13 SING N N 58 NK7 C14 H14 SING N N 59 NK7 C15 H15 SING N N 60 NK7 C22 H22 SING N N 61 NK7 C22 H22A SING N N 62 NK7 C24 H24 SING N N 63 NK7 C25 H25 SING N N 64 NK7 C31 H31 SING N N 65 NK7 C32 H32 SING N N 66 NK7 C34 H34 SING N N 67 NK7 C35 H35 SING N N 68 NK7 N36 HN36 SING N N 69 NK7 N36 HN3A SING N N 70 # 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 NK7 SMILES ACDLabs 12.01 "O=S(=O)(N(C2C(NCc1ccc(cc1)C(F)(F)F)CNC2)Cc3ccc(cc3)C(F)(F)F)c4ccc(C(=O)N)cc4" NK7 SMILES_CANONICAL CACTVS 3.370 "NC(=O)c1ccc(cc1)[S](=O)(=O)N(Cc2ccc(cc2)C(F)(F)F)[C@H]3CNC[C@@H]3NCc4ccc(cc4)C(F)(F)F" NK7 SMILES CACTVS 3.370 "NC(=O)c1ccc(cc1)[S](=O)(=O)N(Cc2ccc(cc2)C(F)(F)F)[CH]3CNC[CH]3NCc4ccc(cc4)C(F)(F)F" NK7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1CN[C@H]2CNC[C@@H]2N(Cc3ccc(cc3)C(F)(F)F)S(=O)(=O)c4ccc(cc4)C(=O)N)C(F)(F)F" NK7 SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1CNC2CNCC2N(Cc3ccc(cc3)C(F)(F)F)S(=O)(=O)c4ccc(cc4)C(=O)N)C(F)(F)F" NK7 InChI InChI 1.03 "InChI=1S/C27H26F6N4O3S/c28-26(29,30)20-7-1-17(2-8-20)13-36-23-14-35-15-24(23)37(16-18-3-9-21(10-4-18)27(31,32)33)41(39,40)22-11-5-19(6-12-22)25(34)38/h1-12,23-24,35-36H,13-16H2,(H2,34,38)/t23-,24-/m0/s1" NK7 InChIKey InChI 1.03 UMJXENCLPLBDKV-ZEQRLZLVSA-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 NK7 "SYSTEMATIC NAME" ACDLabs 12.01 "4-{[4-(trifluoromethyl)benzyl][(3S,4S)-4-{[4-(trifluoromethyl)benzyl]amino}pyrrolidin-3-yl]sulfamoyl}benzamide" NK7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "4-[[4-(trifluoromethyl)phenyl]methyl-[(3S,4S)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidin-3-yl]sulfamoyl]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NK7 "Create component" 2011-03-03 PDBJ NK7 "Modify aromatic_flag" 2011-06-04 RCSB NK7 "Modify descriptor" 2011-06-04 RCSB #