data_JG7 # _chem_comp.id JG7 _chem_comp.name "(2S,4R)-4-[2-chloranyl-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-(trifluoromethyl)cyclopropyl]carbonyl-pyrrolidine-2-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H33 Cl F3 N5 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-07 _chem_comp.pdbx_modified_date 2014-09-05 _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 604.085 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JG7 _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 4BS6 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 JG7 CL CL CL 0 0 N N N 21.759 -46.540 25.619 1.445 -2.810 0.087 CL JG7 1 JG7 C15 C15 C 0 1 Y N N 22.936 -45.248 25.592 2.493 -1.578 0.716 C15 JG7 2 JG7 C18 C18 C 0 1 Y N N 24.234 -45.692 25.806 3.734 -1.369 0.145 C18 JG7 3 JG7 C19 C19 C 0 1 Y N N 25.277 -44.778 25.839 4.572 -0.383 0.649 C19 JG7 4 JG7 N16 N16 N 0 1 N N N 26.585 -45.251 26.084 5.826 -0.169 0.074 N16 JG7 5 JG7 C31 C31 C 0 1 N N N 27.769 -44.515 25.634 6.542 0.916 0.760 C31 JG7 6 JG7 C36 C36 C 0 1 N N N 28.831 -44.511 26.723 7.939 1.066 0.153 C36 JG7 7 JG7 C32 C32 C 0 1 N N N 26.796 -46.556 26.757 5.706 0.111 -1.364 C32 JG7 8 JG7 C37 C37 C 0 1 N N N 28.005 -46.544 27.689 7.103 0.260 -1.971 C37 JG7 9 JG7 N25 N25 N 0 1 N N N 29.184 -45.894 27.086 7.819 1.345 -1.285 N25 JG7 10 JG7 C39 C39 C 0 1 N N N 30.298 -45.902 28.067 9.138 1.570 -1.890 C39 JG7 11 JG7 C40 C40 C 0 1 N N N 31.649 -45.664 27.422 8.962 2.099 -3.315 C40 JG7 12 JG7 C30 C30 C 0 1 Y N N 24.977 -43.437 25.622 4.159 0.391 1.727 C30 JG7 13 JG7 C22 C22 C 0 1 Y N N 23.658 -43.028 25.414 2.918 0.177 2.293 C22 JG7 14 JG7 C6 C6 C 0 1 Y N N 22.578 -43.925 25.364 2.083 -0.801 1.786 C6 JG7 15 JG7 S2 S2 S 0 1 N N N 21.024 -43.420 25.181 0.497 -1.066 2.507 S2 JG7 16 JG7 O23 O23 O 0 1 N N N 20.280 -44.306 24.332 0.354 -2.479 2.532 O23 JG7 17 JG7 O24 O24 O 0 1 N N N 21.053 -42.046 24.755 0.530 -0.312 3.711 O24 JG7 18 JG7 C5 C5 C 0 1 N N R 20.306 -43.489 26.735 -0.666 -0.328 1.326 C5 JG7 19 JG7 C9 C9 C 0 1 N N N 21.011 -42.636 27.805 -0.864 -1.248 0.095 C9 JG7 20 JG7 C10 C10 C 0 1 N N N 18.880 -42.954 26.710 -2.101 -0.281 1.914 C10 JG7 21 JG7 C7 C7 C 0 1 N N S 19.036 -41.476 26.997 -2.992 -0.306 0.655 C7 JG7 22 JG7 C13 C13 C 0 1 N N N 17.793 -40.895 27.632 -3.406 1.097 0.292 C13 JG7 23 JG7 O29 O29 O 0 1 N N N 17.436 -41.185 28.776 -3.082 1.567 -0.777 O29 JG7 24 JG7 N17 N17 N 0 1 N N N 17.174 -40.041 26.824 -4.137 1.828 1.156 N17 JG7 25 JG7 C14 C14 C 0 1 N N N 16.010 -39.264 27.182 -4.540 3.192 0.804 C14 JG7 26 JG7 C27 C27 C 0 1 N N N 16.119 -37.768 27.000 -5.368 3.971 1.827 C27 JG7 27 JG7 C26 C26 C 0 1 N N N 16.202 -38.354 28.400 -6.027 3.446 0.550 C26 JG7 28 JG7 C20 C20 C 0 1 N N N 14.693 -39.952 27.015 -3.549 3.968 -0.025 C20 JG7 29 JG7 N21 N21 N 0 1 N N N 13.593 -39.417 27.342 -2.304 3.677 0.026 N21 JG7 30 JG7 N3 N3 N 0 1 N N N 20.246 -41.384 27.821 -2.193 -0.889 -0.433 N3 JG7 31 JG7 C4 C4 C 0 1 N N N 20.548 -40.228 28.414 -2.606 -1.064 -1.704 C4 JG7 32 JG7 O28 O28 O 0 1 N N N 19.816 -39.258 28.311 -1.835 -1.486 -2.540 O28 JG7 33 JG7 C1 C1 C 0 1 N N N 21.790 -40.083 29.283 -4.027 -0.738 -2.086 C1 JG7 34 JG7 C8 C8 C 0 1 N N N 21.639 -40.570 30.737 -5.109 -1.477 -1.297 C8 JG7 35 JG7 F35 F35 F 0 1 N N N 20.687 -39.844 31.300 -5.215 -0.921 -0.017 F35 JG7 36 JG7 F34 F34 F 0 1 N N N 22.760 -40.412 31.415 -6.335 -1.357 -1.960 F34 JG7 37 JG7 F33 F33 F 0 1 N N N 21.300 -41.842 30.798 -4.767 -2.830 -1.190 F33 JG7 38 JG7 C12 C12 C 0 1 N N N 22.693 -38.904 28.973 -4.311 -0.433 -3.558 C12 JG7 39 JG7 C11 C11 C 0 1 N N N 23.156 -40.314 28.610 -4.329 0.696 -2.525 C11 JG7 40 JG7 H20 H20 H 0 1 N Y N 14.679 -40.948 26.598 -3.890 4.771 -0.663 H20 JG7 41 JG7 H22 H22 H 0 1 N N N 23.459 -41.974 25.286 2.597 0.779 3.131 H22 JG7 42 JG7 H30 H30 H 0 1 N N N 25.771 -42.705 25.614 4.808 1.158 2.121 H30 JG7 43 JG7 H18 H18 H 0 1 N N N 24.431 -46.745 25.946 4.052 -1.972 -0.693 H18 JG7 44 JG7 H311 H311 H 0 0 N N N 28.175 -44.997 24.732 5.991 1.849 0.638 H311 JG7 45 JG7 H312 H312 H 0 0 N N N 27.485 -43.478 25.400 6.629 0.681 1.820 H312 JG7 46 JG7 H321 H321 H 0 0 N N N 25.899 -46.798 27.346 5.184 -0.713 -1.852 H321 JG7 47 JG7 H322 H322 H 0 0 N N N 26.950 -47.328 25.989 5.145 1.034 -1.510 H322 JG7 48 JG7 H361 H361 H 0 0 N N N 29.728 -43.990 26.356 8.461 1.889 0.641 H361 JG7 49 JG7 H362 H362 H 0 0 N N N 28.442 -43.989 27.610 8.499 0.142 0.298 H362 JG7 50 JG7 H371 H371 H 0 0 N N N 27.736 -46.002 28.607 7.654 -0.673 -1.850 H371 JG7 51 JG7 H372 H372 H 0 0 N N N 28.266 -47.583 27.940 7.015 0.496 -3.032 H372 JG7 52 JG7 H391 H391 H 0 0 N N N 30.118 -45.110 28.809 9.690 2.300 -1.297 H391 JG7 53 JG7 H392 H392 H 0 0 N N N 30.316 -46.880 28.571 9.691 0.631 -1.916 H392 JG7 54 JG7 H401 H401 H 0 0 N N N 32.432 -45.681 28.194 8.410 3.038 -3.289 H401 JG7 55 JG7 H402 H402 H 0 0 N N N 31.846 -46.454 26.682 9.941 2.266 -3.764 H402 JG7 56 JG7 H403 H403 H 0 0 N N N 31.649 -44.685 26.921 8.411 1.369 -3.908 H403 JG7 57 JG7 H5 H5 H 0 1 N N N 20.301 -44.543 27.050 -0.334 0.665 1.023 H5 JG7 58 JG7 H91C H91C H 0 0 N N N 20.973 -43.130 28.787 -0.094 -1.054 -0.651 H91C JG7 59 JG7 H92C H92C H 0 0 N N N 22.059 -42.450 27.529 -0.847 -2.295 0.397 H92C JG7 60 JG7 H101 H101 H 0 0 N N N 18.420 -43.114 25.724 -2.290 -1.154 2.539 H101 JG7 61 JG7 H102 H102 H 0 0 N N N 18.267 -43.440 27.484 -2.256 0.639 2.478 H102 JG7 62 JG7 H7 H7 H 0 1 N N N 19.213 -40.956 26.044 -3.875 -0.918 0.838 H7 JG7 63 JG7 H17 H17 H 0 1 N N N 17.541 -39.928 25.901 -4.396 1.452 2.012 H17 JG7 64 JG7 H271 H271 H 0 0 N N N 17.016 -37.337 26.532 -5.614 3.469 2.763 H271 JG7 65 JG7 H272 H272 H 0 0 N N N 15.234 -37.187 26.701 -5.197 5.045 1.901 H272 JG7 66 JG7 H261 H261 H 0 0 N N N 15.377 -38.203 29.111 -6.289 4.175 -0.217 H261 JG7 67 JG7 H262 H262 H 0 0 N N N 17.159 -38.353 28.943 -6.706 2.599 0.645 H262 JG7 68 JG7 H21 H21 H 0 1 N N N 12.815 -40.019 27.161 -1.667 4.177 -0.507 H21 JG7 69 JG7 H121 H121 H 0 0 N N N 22.416 -38.196 28.178 -3.470 -0.469 -4.251 H121 JG7 70 JG7 H122 H122 H 0 0 N N N 23.185 -38.360 29.793 -5.268 -0.759 -3.964 H122 JG7 71 JG7 H111 H111 H 0 0 N N N 23.975 -40.788 29.171 -5.298 1.113 -2.252 H111 JG7 72 JG7 H112 H112 H 0 0 N N N 23.207 -40.624 27.556 -3.500 1.404 -2.538 H112 JG7 73 # 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 JG7 CL C15 SING N N 1 JG7 C15 C18 SING Y N 2 JG7 C15 C6 DOUB Y N 3 JG7 C18 C19 DOUB Y N 4 JG7 C19 N16 SING N N 5 JG7 C19 C30 SING Y N 6 JG7 N16 C31 SING N N 7 JG7 N16 C32 SING N N 8 JG7 C31 C36 SING N N 9 JG7 C36 N25 SING N N 10 JG7 C32 C37 SING N N 11 JG7 C37 N25 SING N N 12 JG7 N25 C39 SING N N 13 JG7 C39 C40 SING N N 14 JG7 C30 C22 DOUB Y N 15 JG7 C22 C6 SING Y N 16 JG7 C6 S2 SING N N 17 JG7 S2 O23 DOUB N N 18 JG7 S2 O24 DOUB N N 19 JG7 S2 C5 SING N N 20 JG7 C5 C9 SING N N 21 JG7 C5 C10 SING N N 22 JG7 C9 N3 SING N N 23 JG7 C10 C7 SING N N 24 JG7 C7 C13 SING N N 25 JG7 C7 N3 SING N N 26 JG7 C13 O29 DOUB N N 27 JG7 C13 N17 SING N N 28 JG7 N17 C14 SING N N 29 JG7 C14 C27 SING N N 30 JG7 C14 C26 SING N N 31 JG7 C14 C20 SING N N 32 JG7 C27 C26 SING N N 33 JG7 C20 N21 DOUB N N 34 JG7 C20 H20 SING N N 35 JG7 N3 C4 SING N N 36 JG7 C4 O28 DOUB N N 37 JG7 C4 C1 SING N N 38 JG7 C1 C8 SING N N 39 JG7 C1 C12 SING N N 40 JG7 C1 C11 SING N N 41 JG7 C8 F35 SING N N 42 JG7 C8 F34 SING N N 43 JG7 C8 F33 SING N N 44 JG7 C12 C11 SING N N 45 JG7 C22 H22 SING N N 46 JG7 C30 H30 SING N N 47 JG7 C18 H18 SING N N 48 JG7 C31 H311 SING N N 49 JG7 C31 H312 SING N N 50 JG7 C32 H321 SING N N 51 JG7 C32 H322 SING N N 52 JG7 C36 H361 SING N N 53 JG7 C36 H362 SING N N 54 JG7 C37 H371 SING N N 55 JG7 C37 H372 SING N N 56 JG7 C39 H391 SING N N 57 JG7 C39 H392 SING N N 58 JG7 C40 H401 SING N N 59 JG7 C40 H402 SING N N 60 JG7 C40 H403 SING N N 61 JG7 C5 H5 SING N N 62 JG7 C9 H91C SING N N 63 JG7 C9 H92C SING N N 64 JG7 C10 H101 SING N N 65 JG7 C10 H102 SING N N 66 JG7 C7 H7 SING N N 67 JG7 N17 H17 SING N N 68 JG7 C27 H271 SING N N 69 JG7 C27 H272 SING N N 70 JG7 C26 H261 SING N N 71 JG7 C26 H262 SING N N 72 JG7 N21 H21 SING N N 73 JG7 C12 H121 SING N N 74 JG7 C12 H122 SING N N 75 JG7 C11 H111 SING N N 76 JG7 C11 H112 SING N N 77 # 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 JG7 SMILES ACDLabs 12.01 "FC(F)(F)C5(C(=O)N2C(C(=O)NC1(C=[N@H])CC1)CC(C2)S(=O)(=O)c4ccc(N3CCN(CC)CC3)cc4Cl)CC5" JG7 InChI InChI 1.03 "InChI=1S/C26H33ClF3N5O4S/c1-2-33-9-11-34(12-10-33)17-3-4-21(19(27)13-17)40(38,39)18-14-20(22(36)32-24(16-31)5-6-24)35(15-18)23(37)25(7-8-25)26(28,29)30/h3-4,13,16,18,20,31H,2,5-12,14-15H2,1H3,(H,32,36)/b31-16+/t18-,20+/m1/s1" JG7 InChIKey InChI 1.03 XSYZXEOMVXQXMI-DJQPUNJJSA-N JG7 SMILES_CANONICAL CACTVS 3.385 "CCN1CCN(CC1)c2ccc(c(Cl)c2)[S](=O)(=O)[C@@H]3C[C@H](N(C3)C(=O)C4(CC4)C(F)(F)F)C(=O)NC5(CC5)C=N" JG7 SMILES CACTVS 3.385 "CCN1CCN(CC1)c2ccc(c(Cl)c2)[S](=O)(=O)[CH]3C[CH](N(C3)C(=O)C4(CC4)C(F)(F)F)C(=O)NC5(CC5)C=N" JG7 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "[H]/N=C/C1(CC1)NC(=O)[C@@H]2C[C@H](CN2C(=O)C3(CC3)C(F)(F)F)S(=O)(=O)c4ccc(cc4Cl)N5CCN(CC5)CC" JG7 SMILES "OpenEye OEToolkits" 1.9.2 "CCN1CCN(CC1)c2ccc(c(c2)Cl)S(=O)(=O)C3CC(N(C3)C(=O)C4(CC4)C(F)(F)F)C(=O)NC5(CC5)C=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 JG7 "SYSTEMATIC NAME" ACDLabs 12.01 "(4R)-4-{[2-chloro-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl}-N-{1-[(E)-iminomethyl]cyclopropyl}-1-{[1-(trifluoromethyl)cyclopropyl]carbonyl}-L-prolinamide" JG7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S,4R)-4-[2-chloranyl-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-(trifluoromethyl)cyclopropyl]carbonyl-pyrrolidine-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JG7 "Create component" 2013-06-07 EBI JG7 "Initial release" 2014-06-18 RCSB JG7 "Modify descriptor" 2014-09-05 RCSB #