data_2TS # _chem_comp.id 2TS _chem_comp.name "(2S)-N-[[2-(aminomethyl)-5-chloro-phenyl]methyl]-1-[(2R)-5-carbamimidamido-2-(phenylmethylsulfonylamino)pentanoyl]pyrrolidine-2-carboxamide" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H36 Cl N7 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(S)-1-((R)-5-Guanidino-2-phenylmethanesulfonylamino-pentanoyl)-pyrrolidine-2-carboxylic acid 2aminomethyl-5-chloro-benzylamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-10-01 _chem_comp.pdbx_modified_date 2021-03-01 _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 578.127 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2TS _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 3EQ0 _chem_comp.pdbx_subcomponent_list "PMS DAR PRO 00T" _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 2TS C1 C1 C 0 1 N N N 16.223 -18.061 22.327 -3.996 1.883 -0.230 C PMS 1 2TS S19 S19 S 0 1 N N N 15.735 -16.481 22.169 -2.777 1.801 1.110 S PMS 2 2TS C55 C55 C 0 1 Y N N 15.668 -18.634 23.611 -4.323 3.324 -0.525 C1 PMS 3 2TS C50 C50 C 0 1 Y N N 14.325 -18.980 23.694 -3.586 4.021 -1.465 C2 PMS 4 2TS C51 C51 C 0 1 Y N N 13.815 -19.507 24.875 -3.886 5.343 -1.736 C3 PMS 5 2TS C52 C52 C 0 1 Y N N 14.649 -19.688 25.973 -4.922 5.968 -1.067 C4 PMS 6 2TS C53 C53 C 0 1 Y N N 15.992 -19.342 25.889 -5.658 5.271 -0.128 C5 PMS 7 2TS C54 C54 C 0 1 Y N N 16.502 -18.815 24.708 -5.359 3.949 0.142 C6 PMS 8 2TS O27 O27 O 0 1 N N N 16.185 -16.153 20.845 -1.495 2.198 0.643 O2S PMS 9 2TS O28 O28 O 0 1 N N N 14.303 -16.599 22.172 -3.317 2.338 2.310 O1S PMS 10 2TS N29 N29 N 0 1 N N N 16.360 -15.607 23.355 -2.614 0.183 1.424 N DAR 11 2TS C28 C28 C 0 1 N N R 17.502 -14.751 23.100 -2.089 -0.714 0.391 CA DAR 12 2TS C42 C42 C 0 1 N N N 18.241 -14.467 24.402 -2.806 -2.063 0.475 CB DAR 13 2TS C43 C43 C 0 1 N N N 18.630 -15.763 25.103 -4.290 -1.873 0.154 CG DAR 14 2TS C44 C44 C 0 1 N N N 19.548 -15.240 26.201 -5.027 -3.200 0.343 CD DAR 15 2TS N45 N45 N 0 1 N N N 20.897 -15.473 25.707 -6.447 -3.018 0.036 NE DAR 16 2TS C34 C34 C 0 1 N N N 21.885 -16.096 26.343 -7.314 -4.081 0.137 CZ DAR 17 2TS N39 N39 N 0 1 N N N 21.617 -17.123 27.144 -8.647 -3.910 -0.152 NH1 DAR 18 2TS N38 N38 N 0 1 N N N 23.078 -15.728 26.168 -6.872 -5.250 0.505 NH2 DAR 19 2TS C27 C27 C 0 1 N N N 17.090 -13.455 22.466 -0.611 -0.916 0.606 C DAR 20 2TS O38 O38 O 0 1 N N N 16.051 -12.908 22.794 -0.052 -0.365 1.530 O DAR 21 2TS N25 N25 N 0 1 N N N 17.912 -12.957 21.547 0.089 -1.709 -0.230 N PRO 22 2TS C26 C26 C 0 1 N N S 17.593 -11.700 20.876 1.528 -1.992 -0.137 CA PRO 23 2TS C21 C21 C 0 1 N N N 16.191 -11.698 20.344 2.311 -0.708 -0.240 C PRO 24 2TS O39 O39 O 0 1 N N N 15.789 -12.619 19.653 1.730 0.347 -0.378 O PRO 25 2TS C22 C22 C 0 1 N N N 18.576 -11.610 19.717 1.889 -2.923 -1.314 CB PRO 26 2TS C23 C23 C 0 1 N N N 19.555 -12.761 19.854 0.747 -2.657 -2.330 CG PRO 27 2TS C24 C24 C 0 1 N N N 19.170 -13.548 21.099 -0.464 -2.441 -1.384 CD PRO 28 2TS N19 N19 N 0 1 N N N 15.435 -10.652 20.668 3.657 -0.733 -0.179 N19 00T 29 2TS C10 C10 C 0 1 N N N 14.053 -10.417 20.279 4.418 0.515 -0.279 C10 00T 30 2TS C6 C6 C 0 1 Y N N 13.191 -10.323 21.517 5.892 0.214 -0.183 C6 00T 31 2TS C5 C5 C 0 1 Y N N 12.386 -11.388 21.881 6.576 -0.252 -1.290 C5 00T 32 2TS C32 C32 C 0 1 N N N 12.369 -12.644 21.042 5.847 -0.459 -2.593 C32 00T 33 2TS N33 N33 N 0 1 N N N 13.493 -13.397 21.566 5.692 0.832 -3.277 N33 00T 34 2TS C4 C4 C 0 1 Y N N 11.592 -11.304 23.019 7.928 -0.527 -1.203 C4 00T 35 2TS C3 C3 C 0 1 Y N N 11.606 -10.148 23.792 8.596 -0.338 -0.008 C3 00T 36 2TS C2 C2 C 0 1 Y N N 12.414 -9.079 23.426 7.912 0.127 1.101 C2 00T 37 2TS CL1 CL1 CL 0 0 N N N 12.435 -7.586 24.422 8.751 0.365 2.602 CL1 00T 38 2TS C7 C7 C 0 1 Y N N 13.207 -9.167 22.288 6.560 0.409 1.011 C7 00T 39 2TS H1 H1 H 0 1 N N N 17.322 -18.105 22.351 -4.904 1.359 0.072 H2A PMS 40 2TS H1A H1A H 0 1 N N N 15.851 -18.647 21.473 -3.586 1.413 -1.123 H1 PMS 41 2TS H50 H50 H 0 1 N N N 13.677 -18.840 22.841 -2.780 3.531 -1.990 H2 PMS 42 2TS H51 H51 H 0 1 N N N 12.771 -19.776 24.940 -3.310 5.887 -2.470 H3 PMS 43 2TS H52 H52 H 0 1 N N N 14.253 -20.097 26.891 -5.155 7.001 -1.279 H4 PMS 44 2TS H53 H53 H 0 1 N N N 16.640 -19.483 26.742 -6.467 5.760 0.394 H5 PMS 45 2TS H54 H54 H 0 1 N N N 17.546 -18.546 24.643 -5.935 3.404 0.876 H6 PMS 46 2TS HN29 HN29 H 0 0 N N N 15.627 -15.005 23.672 -2.867 -0.171 2.291 H DAR 47 2TS H28 H28 H 0 1 N N N 18.166 -15.280 22.401 -2.257 -0.273 -0.592 HA DAR 48 2TS H42 H42 H 0 1 N N N 19.153 -13.894 24.178 -2.364 -2.754 -0.243 HB2 DAR 49 2TS H42A H42A H 0 0 N N N 17.585 -13.885 25.066 -2.701 -2.468 1.481 HB3 DAR 50 2TS H43 H43 H 0 1 N N N 17.758 -16.298 25.507 -4.713 -1.123 0.823 HG2 DAR 51 2TS H43A H43A H 0 0 N N N 19.142 -16.466 24.429 -4.398 -1.541 -0.879 HG3 DAR 52 2TS H44 H44 H 0 1 N N N 19.374 -14.169 26.383 -4.603 -3.949 -0.326 HD2 DAR 53 2TS H44A H44A H 0 0 N N N 19.377 -15.776 27.146 -4.918 -3.532 1.376 HD3 DAR 54 2TS HN45 HN45 H 0 0 N N N 21.103 -15.128 24.791 -6.777 -2.148 -0.238 HE DAR 55 2TS HN39 HN39 H 0 0 N N N 22.362 -17.603 27.607 -8.977 -3.040 -0.426 HH11 DAR 56 2TS HN3C HN3C H 0 0 N N N 20.671 -17.415 27.283 -9.259 -4.659 -0.081 HH12 DAR 57 2TS HN38 HN38 H 0 0 N N N 23.723 -16.289 26.687 -7.483 -5.999 0.576 HH21 DAR 58 2TS H26 H26 H 0 1 N N N 17.668 -10.851 21.572 1.749 -2.485 0.810 HA PRO 59 2TS H22 H22 H 0 1 N N N 18.039 -11.683 18.760 2.855 -2.650 -1.739 HB2 PRO 60 2TS H22A H22A H 0 0 N N N 19.113 -10.651 19.751 1.887 -3.965 -0.996 HB3 PRO 61 2TS H23 H23 H 0 1 N N N 19.503 -13.409 18.966 0.950 -1.763 -2.921 HG2 PRO 62 2TS H23A H23A H 0 0 N N N 20.580 -12.375 19.953 0.588 -3.521 -2.974 HG3 PRO 63 2TS H24 H24 H 0 1 N N N 19.945 -13.461 21.875 -0.874 -3.398 -1.065 HD2 PRO 64 2TS H24A H24A H 0 0 N N N 19.043 -14.616 20.866 -1.230 -1.844 -1.880 HD3 PRO 65 2TS HN19 HN19 H 0 0 N N N 15.863 -9.952 21.240 4.122 -1.577 -0.069 HN19 00T 66 2TS H10 H10 H 0 1 N N N 13.986 -9.476 19.713 4.207 0.993 -1.235 H10 00T 67 2TS H10A H10A H 0 0 N N N 13.702 -11.249 19.650 4.130 1.182 0.533 H10A 00T 68 2TS H32 H32 H 0 1 N N N 11.423 -13.195 21.152 6.419 -1.138 -3.225 H32 00T 69 2TS H32A H32A H 0 0 N N N 12.491 -12.421 19.972 4.864 -0.887 -2.396 H32A 00T 70 2TS HN33 HN33 H 0 0 N N N 13.574 -14.263 21.072 5.206 0.720 -4.155 HN33 00T 71 2TS HN3A HN3A H 0 0 N N N 14.333 -12.867 21.449 5.221 1.500 -2.686 HN3A 00T 72 2TS H4 H4 H 0 1 N N N 10.965 -12.136 23.303 8.462 -0.891 -2.069 H4 00T 73 2TS H3 H3 H 0 1 N N N 10.989 -10.081 24.676 9.652 -0.554 0.060 H3 00T 74 2TS H7 H7 H 0 1 N N N 13.836 -8.337 22.003 6.027 0.776 1.875 H7 00T 75 # # 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 2TS C50 C51 DOUB Y N 1 2TS C50 C55 SING Y N 2 2TS C51 C52 SING Y N 3 2TS C52 C53 DOUB Y N 4 2TS C53 C54 SING Y N 5 2TS C54 C55 DOUB Y N 6 2TS C55 C1 SING N N 7 2TS C1 S19 SING N N 8 2TS S19 N29 SING N N 9 2TS S19 O27 DOUB N N 10 2TS S19 O28 DOUB N N 11 2TS N29 C28 SING N N 12 2TS C28 C27 SING N N 13 2TS C28 C42 SING N N 14 2TS C27 N25 SING N N 15 2TS C27 O38 DOUB N N 16 2TS N25 C26 SING N N 17 2TS N25 C24 SING N N 18 2TS C26 C21 SING N N 19 2TS C26 C22 SING N N 20 2TS C21 N19 SING N N 21 2TS C21 O39 DOUB N N 22 2TS N19 C10 SING N N 23 2TS C10 C6 SING N N 24 2TS C6 C5 DOUB Y N 25 2TS C6 C7 SING Y N 26 2TS C5 C32 SING N N 27 2TS C5 C4 SING Y N 28 2TS C32 N33 SING N N 29 2TS C4 C3 DOUB Y N 30 2TS C3 C2 SING Y N 31 2TS C2 CL1 SING N N 32 2TS C2 C7 DOUB Y N 33 2TS C22 C23 SING N N 34 2TS C23 C24 SING N N 35 2TS C42 C43 SING N N 36 2TS C43 C44 SING N N 37 2TS C44 N45 SING N N 38 2TS N45 C34 SING N N 39 2TS C34 N38 DOUB N N 40 2TS C34 N39 SING N N 41 2TS C50 H50 SING N N 42 2TS C51 H51 SING N N 43 2TS C52 H52 SING N N 44 2TS C53 H53 SING N N 45 2TS C54 H54 SING N N 46 2TS C1 H1 SING N N 47 2TS C1 H1A SING N N 48 2TS N29 HN29 SING N N 49 2TS C28 H28 SING N N 50 2TS C26 H26 SING N N 51 2TS N19 HN19 SING N N 52 2TS C10 H10 SING N N 53 2TS C10 H10A SING N N 54 2TS C32 H32 SING N N 55 2TS C32 H32A SING N N 56 2TS N33 HN33 SING N N 57 2TS N33 HN3A SING N N 58 2TS C4 H4 SING N N 59 2TS C3 H3 SING N N 60 2TS C7 H7 SING N N 61 2TS C22 H22 SING N N 62 2TS C22 H22A SING N N 63 2TS C23 H23 SING N N 64 2TS C23 H23A SING N N 65 2TS C24 H24 SING N N 66 2TS C24 H24A SING N N 67 2TS C42 H42 SING N N 68 2TS C42 H42A SING N N 69 2TS C43 H43 SING N N 70 2TS C43 H43A SING N N 71 2TS C44 H44 SING N N 72 2TS C44 H44A SING N N 73 2TS N38 HN38 SING N N 74 2TS N45 HN45 SING N N 75 2TS N39 HN39 SING N N 76 2TS N39 HN3C 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 2TS SMILES ACDLabs 12.01 "O=C(NCc1cc(Cl)ccc1CN)C3N(C(=O)C(NS(=O)(=O)Cc2ccccc2)CCCNC(=[N@H])N)CCC3" 2TS InChI InChI 1.03 "InChI=1S/C26H36ClN7O4S/c27-21-11-10-19(15-28)20(14-21)16-32-24(35)23-9-5-13-34(23)25(36)22(8-4-12-31-26(29)30)33-39(37,38)17-18-6-2-1-3-7-18/h1-3,6-7,10-11,14,22-23,33H,4-5,8-9,12-13,15-17,28H2,(H,32,35)(H4,29,30,31)/t22-,23+/m1/s1" 2TS InChIKey InChI 1.03 MWLLGEVAEDIFRC-PKTZIBPZSA-N 2TS SMILES_CANONICAL CACTVS 3.385 "NCc1ccc(Cl)cc1CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCNC(N)=N)N[S](=O)(=O)Cc3ccccc3" 2TS SMILES CACTVS 3.385 "NCc1ccc(Cl)cc1CNC(=O)[CH]2CCCN2C(=O)[CH](CCCNC(N)=N)N[S](=O)(=O)Cc3ccccc3" 2TS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 "[H]/N=C(\N)/NCCC[C@H](C(=O)N1CCC[C@H]1C(=O)NCc2cc(ccc2CN)Cl)NS(=O)(=O)Cc3ccccc3" 2TS SMILES "OpenEye OEToolkits" 1.7.5 "c1ccc(cc1)CS(=O)(=O)NC(CCCNC(=N)N)C(=O)N2CCCC2C(=O)NCc3cc(ccc3CN)Cl" # # 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 2TS "SYSTEMATIC NAME" ACDLabs 12.01 "N~2~-(benzylsulfonyl)-D-arginyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide" 2TS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-N-[[2-(aminomethyl)-5-chloro-phenyl]methyl]-1-[(2R)-5-carbamimidamido-2-(phenylmethylsulfonylamino)pentanoyl]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 2TS "Create component" 2008-10-01 PDBJ 2TS "Modify subcomponent list" 2010-11-12 RCSB 2TS "Modify aromatic_flag" 2011-06-04 RCSB 2TS "Modify descriptor" 2011-06-04 RCSB 2TS "Modify descriptor" 2012-01-05 RCSB 2TS "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 2TS _pdbx_chem_comp_synonyms.name "(S)-1-((R)-5-Guanidino-2-phenylmethanesulfonylamino-pentanoyl)-pyrrolidine-2-carboxylic acid 2aminomethyl-5-chloro-benzylamide" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##