data_DJT # _chem_comp.id DJT _chem_comp.name "(2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(4-fluorophenyl)cyclopropyl]carbonyl-N-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H25 Cl F N3 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-10-15 _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 518.000 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DJT _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 2XU4 _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 DJT C1 C1 C 0 1 N N S 26.920 8.773 0.217 0.079 1.189 1.206 C1 DJT 1 DJT C2 C2 C 0 1 N N N 26.200 7.860 -0.752 0.749 2.395 0.599 C2 DJT 2 DJT CL2 CL2 CL 0 0 N N N 30.219 13.683 0.129 2.865 -1.534 -2.210 CL2 DJT 3 DJT N3 N3 N 0 1 N N N 24.990 7.456 -0.267 1.816 2.951 1.208 N3 DJT 4 DJT C4 C4 C 0 1 N N N 24.051 6.690 -1.066 2.467 4.123 0.619 C4 DJT 5 DJT C5 C5 C 0 1 N N N 23.078 7.547 -1.806 2.485 4.168 -0.887 C5 DJT 6 DJT O6 O6 O 0 1 N N N 26.607 7.589 -1.894 0.329 2.866 -0.436 O6 DJT 7 DJT C7 C7 C 0 1 N N N 24.507 5.375 -1.655 2.337 5.453 1.365 C7 DJT 8 DJT C8 C8 C 0 1 N N N 23.558 5.388 -0.467 3.673 4.707 1.358 C8 DJT 9 DJT N9 N9 N 0 1 N N N 22.063 7.096 -2.430 2.424 3.082 -1.561 N9 DJT 10 DJT N10 N10 N 0 1 N N N 28.243 8.298 0.626 -1.051 0.770 0.364 N10 DJT 11 DJT C11 C11 C 0 1 N N N 29.316 9.227 0.216 -0.822 -0.617 -0.079 C11 DJT 12 DJT C12 C12 C 0 1 N N R 28.555 10.571 0.027 0.714 -0.807 -0.008 C12 DJT 13 DJT C13 C13 C 0 1 N N N 27.178 10.106 -0.494 1.070 0.008 1.263 C13 DJT 14 DJT S14 S14 S 0 1 N N N 28.255 11.491 1.557 1.143 -2.557 0.199 S14 DJT 15 DJT C15 C15 C 0 1 Y N N 29.872 11.920 2.177 2.903 -2.570 0.291 C15 DJT 16 DJT C16 C16 C 0 1 Y N N 30.683 12.844 1.541 3.655 -2.116 -0.777 C16 DJT 17 DJT C17 C17 C 0 1 Y N N 31.937 13.148 2.029 5.037 -2.126 -0.704 C17 DJT 18 DJT C18 C18 C 0 1 Y N N 32.374 12.533 3.165 5.665 -2.590 0.436 C18 DJT 19 DJT C19 C19 C 0 1 Y N N 31.585 11.625 3.821 4.912 -3.044 1.504 C19 DJT 20 DJT C20 C20 C 0 1 Y N N 30.342 11.308 3.331 3.532 -3.028 1.434 C20 DJT 21 DJT O22 O22 O 0 1 N N N 27.539 12.703 1.160 0.723 -3.026 1.473 O22 DJT 22 DJT O23 O23 O 0 1 N N N 27.684 10.638 2.552 0.849 -3.287 -0.984 O23 DJT 23 DJT C24 C24 C 0 1 N N N 28.360 7.223 1.411 -2.121 1.528 0.051 C24 DJT 24 DJT O25 O25 O 0 1 N N N 27.335 6.626 1.758 -2.267 2.615 0.570 O25 DJT 25 DJT C26 C26 C 0 1 N N N 30.266 7.498 3.130 -3.523 1.960 -2.091 C26 DJT 26 DJT C27 C27 C 0 1 N N N 29.741 6.845 1.849 -3.136 1.025 -0.943 C27 DJT 27 DJT C28 C28 C 0 1 N N N 29.865 6.022 3.121 -2.648 0.734 -2.365 C28 DJT 28 DJT C29 C29 C 0 1 Y N N 31.165 5.428 -1.399 -6.509 -0.243 0.182 C29 DJT 29 DJT C30 C30 C 0 1 Y N N 32.432 5.951 -1.356 -6.186 -1.503 0.656 C30 DJT 30 DJT C31 C31 C 0 1 Y N N 32.829 6.743 -0.301 -4.873 -1.944 0.611 C31 DJT 31 DJT C32 C32 C 0 1 Y N N 31.956 7.033 0.714 -3.888 -1.125 0.094 C32 DJT 32 DJT C33 C33 C 0 1 Y N N 30.673 6.525 0.695 -4.212 0.133 -0.379 C33 DJT 33 DJT C34 C34 C 0 1 Y N N 30.285 5.705 -0.350 -5.521 0.574 -0.335 C34 DJT 34 DJT F35 F35 F 0 1 N N N 33.319 5.674 -2.347 -7.150 -2.303 1.162 F35 DJT 35 DJT H1 H1 H 0 1 N N N 26.277 8.835 1.107 -0.273 1.427 2.209 H1 DJT 36 DJT HN3 HN3 H 0 1 N N N 24.742 7.696 0.671 2.152 2.574 2.036 HN3 DJT 37 DJT H7 H7 H 0 1 N N N 24.389 4.959 -2.667 2.264 6.361 0.766 H7 DJT 38 DJT H7A H7A H 0 1 N N N 25.474 4.906 -1.890 1.766 5.455 2.293 H7A DJT 39 DJT H8 H8 H 0 1 N N N 23.663 4.973 0.546 3.981 4.219 2.282 H8 DJT 40 DJT H8A H8A H 0 1 N N N 22.580 4.945 -0.228 4.479 5.125 0.754 H8A DJT 41 DJT H11 H11 H 0 1 N N N 30.101 9.307 0.983 -1.324 -1.317 0.589 H11 DJT 42 DJT H11A H11A H 0 0 N N N 29.849 8.900 -0.689 -1.174 -0.752 -1.102 H11A DJT 43 DJT H12 H12 H 0 1 N N N 29.138 11.245 -0.618 1.200 -0.390 -0.890 H12 DJT 44 DJT H13 H13 H 0 1 N N N 26.388 10.843 -0.289 2.099 0.365 1.216 H13 DJT 45 DJT H13A H13A H 0 0 N N N 27.192 9.975 -1.586 0.908 -0.588 2.161 H13A DJT 46 DJT H17 H17 H 0 1 N N N 32.564 13.864 1.518 5.624 -1.772 -1.538 H17 DJT 47 DJT H18 H18 H 0 1 N N N 33.355 12.765 3.553 6.743 -2.598 0.493 H18 DJT 48 DJT H19 H19 H 0 1 N N N 31.942 11.157 4.727 5.404 -3.407 2.395 H19 DJT 49 DJT H20 H20 H 0 1 N N N 29.729 10.582 3.844 2.945 -3.379 2.270 H20 DJT 50 DJT H26 H26 H 0 1 N N N 31.227 7.986 3.353 -4.555 1.929 -2.439 H26 DJT 51 DJT H26A H26A H 0 0 N N N 30.015 8.386 3.729 -3.043 2.938 -2.127 H26A DJT 52 DJT H28 H28 H 0 1 N N N 29.196 5.382 3.715 -3.105 -0.103 -2.892 H28 DJT 53 DJT H28A H28A H 0 0 N N N 30.452 5.117 3.336 -1.593 0.907 -2.580 H28A DJT 54 DJT H29 H29 H 0 1 N N N 30.853 4.812 -2.230 -7.532 0.099 0.212 H29 DJT 55 DJT H31 H31 H 0 1 N N N 33.834 7.137 -0.274 -4.621 -2.926 0.981 H31 DJT 56 DJT H32 H32 H 0 1 N N N 32.273 7.662 1.533 -2.864 -1.468 0.059 H32 DJT 57 DJT H34 H34 H 0 1 N N N 29.294 5.276 -0.355 -5.773 1.557 -0.705 H34 DJT 58 DJT H5 H5 H 0 1 N N N 23.245 8.614 -1.813 2.550 5.118 -1.398 H5 DJT 59 DJT HN9 HN9 H 0 1 N N N 21.555 7.848 -2.850 2.436 3.111 -2.530 HN9 DJT 60 # 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 DJT C2 C1 SING N N 1 DJT C13 C1 SING N N 2 DJT C1 N10 SING N N 3 DJT C1 H1 SING N N 4 DJT O6 C2 DOUB N N 5 DJT C2 N3 SING N N 6 DJT CL2 C16 SING N N 7 DJT C4 N3 SING N N 8 DJT N3 HN3 SING N N 9 DJT C5 C4 SING N N 10 DJT C7 C4 SING N N 11 DJT C4 C8 SING N N 12 DJT N9 C5 DOUB N N 13 DJT C5 H5 SING N N 14 DJT H7 C7 SING N N 15 DJT C7 H7A SING N N 16 DJT C7 C8 SING N N 17 DJT H8 C8 SING N N 18 DJT C8 H8A SING N N 19 DJT N9 HN9 SING N N 20 DJT C11 N10 SING N N 21 DJT N10 C24 SING N N 22 DJT H11 C11 SING N N 23 DJT C12 C11 SING N N 24 DJT C11 H11A SING N N 25 DJT H12 C12 SING N N 26 DJT C13 C12 SING N N 27 DJT C12 S14 SING N N 28 DJT H13A C13 SING N N 29 DJT C13 H13 SING N N 30 DJT O22 S14 DOUB N N 31 DJT S14 C15 SING N N 32 DJT S14 O23 DOUB N N 33 DJT C16 C15 DOUB Y N 34 DJT C15 C20 SING Y N 35 DJT C16 C17 SING Y N 36 DJT H17 C17 SING N N 37 DJT C17 C18 DOUB Y N 38 DJT C18 H18 SING N N 39 DJT C18 C19 SING Y N 40 DJT C20 C19 DOUB Y N 41 DJT C19 H19 SING N N 42 DJT C20 H20 SING N N 43 DJT C24 O25 DOUB N N 44 DJT C24 C27 SING N N 45 DJT C27 C26 SING N N 46 DJT C28 C26 SING N N 47 DJT C26 H26 SING N N 48 DJT C26 H26A SING N N 49 DJT C33 C27 SING N N 50 DJT C27 C28 SING N N 51 DJT C28 H28A SING N N 52 DJT C28 H28 SING N N 53 DJT H29 C29 SING N N 54 DJT C29 C30 DOUB Y N 55 DJT C29 C34 SING Y N 56 DJT F35 C30 SING N N 57 DJT C30 C31 SING Y N 58 DJT C31 H31 SING N N 59 DJT C31 C32 DOUB Y N 60 DJT C33 C32 SING Y N 61 DJT C32 H32 SING N N 62 DJT C34 C33 DOUB Y N 63 DJT H34 C34 SING N N 64 # 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 DJT SMILES ACDLabs 10.04 "O=S(=O)(c1ccccc1Cl)C5CC(C(=O)NC2(C=[N@H])CC2)N(C(=O)C4(c3ccc(F)cc3)CC4)C5" DJT SMILES_CANONICAL CACTVS 3.352 "Fc1ccc(cc1)C2(CC2)C(=O)N3C[C@@H](C[C@H]3C(=O)NC4(CC4)C=N)[S](=O)(=O)c5ccccc5Cl" DJT SMILES CACTVS 3.352 "Fc1ccc(cc1)C2(CC2)C(=O)N3C[CH](C[CH]3C(=O)NC4(CC4)C=N)[S](=O)(=O)c5ccccc5Cl" DJT SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "[H]/N=C/C1(CC1)NC(=O)[C@@H]2C[C@H](CN2C(=O)C3(CC3)c4ccc(cc4)F)S(=O)(=O)c5ccccc5Cl" DJT SMILES "OpenEye OEToolkits" 1.6.1 "[H]N=CC1(CC1)NC(=O)C2CC(CN2C(=O)C3(CC3)c4ccc(cc4)F)S(=O)(=O)c5ccccc5Cl" DJT InChI InChI 1.03 "InChI=1S/C25H25ClFN3O4S/c26-19-3-1-2-4-21(19)35(33,34)18-13-20(22(31)29-24(15-28)9-10-24)30(14-18)23(32)25(11-12-25)16-5-7-17(27)8-6-16/h1-8,15,18,20,28H,9-14H2,(H,29,31)/b28-15+/t18-,20+/m1/s1" DJT InChIKey InChI 1.03 ZYXXDTSBKAWETF-OIRADOGLSA-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 DJT "SYSTEMATIC NAME" ACDLabs 10.04 "(4R)-4-[(2-chlorophenyl)sulfonyl]-1-{[1-(4-fluorophenyl)cyclopropyl]carbonyl}-N-{1-[(E)-iminomethyl]cyclopropyl}-L-prolinamide" DJT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(4-fluorophenyl)cyclopropyl]carbonyl-N-[1-(iminomethyl)cyclopropyl]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 DJT "Create component" 2010-10-15 EBI DJT "Modify aromatic_flag" 2011-06-04 RCSB DJT "Modify descriptor" 2011-06-04 RCSB #