data_1TS # _chem_comp.id 1TS _chem_comp.name "(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2S)-2-[(3-chloro-4-methoxybenzene)sulfonamido]-3-{[(4-cyanophenyl)methyl]carbamoyl}propanoyl]pyrrolidine-2-carboxamide" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H34 Cl N7 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-12-08 _chem_comp.pdbx_modified_date 2012-08-24 _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 680.174 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1TS _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 3UTU _chem_comp.pdbx_subcomponent_list "BSZ AS7 PRO 00S" _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 1TS S8 S8 S 0 1 N N N 18.085 -16.387 24.964 -1.317 3.151 -1.345 S BSZ 1 1TS CL CL CL 0 0 N N N 20.837 -12.146 26.685 2.201 3.651 2.752 CL BSZ 2 1TS C35 C35 C 0 1 Y N N 19.551 -15.472 24.952 0.341 3.268 -0.762 CG BSZ 3 1TS C10 C10 C 0 1 N N N 23.973 -13.358 24.164 5.263 3.504 -0.381 CH BSZ 4 1TS O9 O9 O 0 1 N N N 22.925 -13.092 24.979 4.226 3.547 0.602 OH BSZ 5 1TS C5 C5 C 0 1 Y N N 21.813 -13.837 24.893 2.946 3.457 0.153 CZ BSZ 6 1TS O1 O1 O 0 1 N N N 18.423 -17.382 24.380 -1.299 3.588 -2.697 OB1 BSZ 7 1TS O10 O10 O 0 1 N N N 17.644 -16.322 26.008 -2.136 3.745 -0.347 OB2 BSZ 8 1TS C7 C7 C 0 1 Y N N 20.577 -15.713 24.078 1.393 3.239 -1.660 CD1 BSZ 9 1TS C3 C3 C 0 1 Y N N 19.680 -14.324 25.761 0.589 3.401 0.592 CD2 BSZ 10 1TS C6 C6 C 0 1 Y N N 21.733 -14.928 24.061 2.694 3.330 -1.206 CE1 BSZ 11 1TS C4 C4 C 0 1 Y N N 20.755 -13.593 25.687 1.890 3.492 1.052 CE2 BSZ 12 1TS C13 C13 C 0 1 N N N 17.664 -13.957 22.368 -0.390 0.090 0.046 C AS7 13 1TS N11 N11 N 0 1 N N N 17.175 -15.778 23.835 -1.713 1.543 -1.378 N AS7 14 1TS O14 O14 O 0 1 N N N 16.787 -13.364 22.896 0.344 -0.069 -0.906 O AS7 15 1TS C15 C15 C 0 1 N N N 14.733 -19.366 22.186 -6.609 0.303 -0.235 C1 AS7 16 1TS C31 C31 C 0 1 Y N N 14.228 -19.618 23.499 -7.696 -0.740 -0.203 C2 AS7 17 1TS C32 C32 C 0 1 Y N N 13.022 -20.139 23.658 -8.195 -1.177 1.011 C3 AS7 18 1TS C33 C33 C 0 1 Y N N 12.597 -20.351 24.905 -9.190 -2.131 1.048 C4 AS7 19 1TS C44 C44 C 0 1 Y N N 13.322 -20.110 26.022 -9.694 -2.656 -0.144 C5 AS7 20 1TS C8 C8 C 0 1 Y N N 14.573 -19.571 25.872 -9.186 -2.211 -1.366 C6 AS7 21 1TS C9 C9 C 0 1 Y N N 14.945 -19.430 24.623 -8.191 -1.255 -1.388 C7 AS7 22 1TS C40 C40 C 0 1 N N N 12.816 -20.311 27.102 -10.732 -3.643 -0.113 C8 AS7 23 1TS N63 N63 N 0 1 N N N 12.334 -20.362 28.094 -11.555 -4.425 -0.089 N9 AS7 24 1TS C45 C45 C 0 1 N N S 17.695 -15.513 22.623 -1.725 0.766 -0.137 CA AS7 25 1TS C12 C12 C 0 1 N N N 16.872 -16.136 21.388 -2.827 -0.293 -0.209 CB AS7 26 1TS C46 C46 C 0 1 N N N 16.525 -17.660 21.531 -4.173 0.384 -0.234 CG AS7 27 1TS O22 O22 O 0 1 N N N 17.394 -18.381 21.374 -4.243 1.594 -0.274 OD1 AS7 28 1TS N14 N14 N 0 1 N N N 15.317 -18.006 21.946 -5.300 -0.355 -0.211 ND2 AS7 29 1TS N15 N15 N 0 1 N N N 18.577 -13.481 21.618 -0.013 -0.337 1.267 N PRO 30 1TS C16 C16 C 0 1 N N S 18.448 -12.177 21.129 1.303 -0.907 1.610 CA PRO 31 1TS C17 C17 C 0 1 N N N 17.120 -12.172 20.281 1.815 -1.760 0.478 C PRO 32 1TS O18 O18 O 0 1 N N N 16.844 -12.988 19.477 1.035 -2.280 -0.292 O PRO 33 1TS C34 C34 C 0 1 N N N 19.528 -12.016 20.073 1.044 -1.774 2.867 CB PRO 34 1TS C1 C1 C 0 1 N N N 20.356 -13.259 20.079 -0.008 -0.920 3.623 CG PRO 35 1TS C2 C2 C 0 1 N N N 19.619 -14.222 20.912 -0.845 -0.311 2.479 CD PRO 36 1TS N19 N19 N 0 1 N N N 16.328 -11.069 20.454 3.141 -1.946 0.320 N23 00S 37 1TS C20 C20 C 0 1 N N N 15.079 -10.869 19.797 3.639 -2.775 -0.780 C16 00S 38 1TS C21 C21 C 0 1 Y N N 14.019 -10.883 20.849 5.144 -2.821 -0.733 C17 00S 39 1TS C26 C26 C 0 1 Y N N 13.411 -9.761 21.326 5.781 -3.810 -0.004 C22 00S 40 1TS C25 C25 C 0 1 Y N N 12.501 -9.755 22.248 7.159 -3.861 0.038 C21 00S 41 1TS C24 C24 C 0 1 Y N N 12.073 -10.845 22.853 7.911 -2.905 -0.646 C24 00S 42 1TS C27 C27 C 0 1 N N N 11.067 -10.866 23.868 9.390 -2.951 -0.600 C27 00S 43 1TS N29 N29 N 0 1 N N N 10.802 -9.893 24.472 10.089 -2.058 -1.240 N35 00S 44 1TS N28 N28 N 0 1 N N N 10.398 -11.928 24.101 10.027 -3.938 0.119 N34 00S 45 1TS C23 C23 C 0 1 Y N N 12.673 -11.976 22.463 7.263 -1.907 -1.373 C19 00S 46 1TS C22 C22 C 0 1 Y N N 13.599 -11.952 21.495 5.884 -1.870 -1.413 C18 00S 47 1TS H110 H110 H 0 0 N N N 24.790 -12.652 24.374 5.138 4.333 -1.077 HH BSZ 48 1TS H210 H210 H 0 0 N N N 24.323 -14.386 24.340 6.233 3.586 0.111 HHA BSZ 49 1TS H310 H310 H 0 0 N N N 23.658 -13.252 23.115 5.209 2.561 -0.924 HHB BSZ 50 1TS H7 H7 H 0 1 N N N 20.490 -16.534 23.381 1.196 3.140 -2.717 HD1 BSZ 51 1TS H3 H3 H 0 1 N N N 18.887 -14.051 26.442 -0.234 3.428 1.291 HD2 BSZ 52 1TS H6 H6 H 0 1 N N N 22.553 -15.175 23.403 3.514 3.307 -1.908 HE1 BSZ 53 1TS HN11 HN11 H 0 0 N N N 16.814 -14.915 24.189 -1.936 1.116 -2.220 H AS7 54 1TS H115 H115 H 0 0 N N N 13.904 -19.504 21.476 -6.704 0.954 0.633 H1 AS7 55 1TS H215 H215 H 0 0 N N N 15.518 -20.108 21.981 -6.700 0.896 -1.146 H1A AS7 56 1TS H32 H32 H 0 1 N N N 12.403 -20.384 22.808 -7.804 -0.770 1.932 H3 AS7 57 1TS H33 H33 H 0 1 N N N 11.599 -20.745 25.032 -9.579 -2.471 1.996 H4 AS7 58 1TS H8 H8 H 0 1 N N N 15.196 -19.288 26.707 -9.574 -2.609 -2.291 H6 AS7 59 1TS H9 H9 H 0 1 N N N 15.969 -19.120 24.475 -7.797 -0.910 -2.332 H7 AS7 60 1TS H45 H45 H 0 1 N N N 18.737 -15.856 22.544 -1.914 1.431 0.706 HA AS7 61 1TS H112 H112 H 0 0 N N N 17.473 -16.006 20.476 -2.702 -0.886 -1.114 HB AS7 62 1TS H212 H212 H 0 0 N N N 15.929 -15.578 21.289 -2.763 -0.943 0.664 HBA AS7 63 1TS HN14 HN14 H 0 0 N N N 14.698 -17.242 22.128 -5.244 -1.323 -0.179 HND2 AS7 64 1TS H16 H16 H 0 1 N N N 18.462 -11.383 21.890 2.013 -0.112 1.836 HA PRO 65 1TS H134 H134 H 0 0 N N N 20.157 -11.145 20.310 1.953 -1.887 3.457 HB2 PRO 66 1TS H234 H234 H 0 0 N N N 19.067 -11.877 19.084 0.635 -2.746 2.594 HB3 PRO 67 1TS H11 H11 H 0 1 N N N 20.473 -13.647 19.056 0.478 -0.137 4.205 HG2 PRO 68 1TS H21 H21 H 0 1 N N N 21.347 -13.058 20.511 -0.628 -1.547 4.264 HG3 PRO 69 1TS H12 H12 H 0 1 N N N 19.165 -14.997 20.278 -1.746 -0.904 2.323 HD2 PRO 70 1TS H22 H22 H 0 1 N N N 20.301 -14.693 21.635 -1.113 0.717 2.723 HD3 PRO 71 1TS HN19 HN19 H 0 0 N N N 16.646 -10.358 21.081 3.765 -1.530 0.936 HN23 00S 72 1TS H120 H120 H 0 0 N N N 15.079 -9.901 19.275 3.241 -3.785 -0.682 H16 00S 73 1TS H220 H220 H 0 0 N N N 14.901 -11.677 19.072 3.318 -2.348 -1.730 H16A 00S 74 1TS H26 H26 H 0 1 N N N 13.708 -8.811 20.907 5.198 -4.547 0.528 H22 00S 75 1TS H25 H25 H 0 1 N N N 12.071 -8.807 22.536 7.655 -4.636 0.603 H21 00S 76 1TS H129 H129 H 0 0 N N N 10.051 -10.044 25.115 11.058 -2.088 -1.210 HN35 00S 77 1TS H128 H128 H 0 0 N N N 9.668 -11.919 24.784 9.506 -4.603 0.596 HN34 00S 78 1TS H228 H228 H 0 0 N N N 10.604 -12.769 23.600 10.996 -3.968 0.149 HN3A 00S 79 1TS H23 H23 H 0 1 N N N 12.409 -12.913 22.931 7.840 -1.165 -1.905 H19 00S 80 1TS H22A H22A H 0 0 N N N 14.043 -12.897 21.218 5.382 -1.097 -1.976 H18 00S 81 # 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 1TS O18 C17 DOUB N N 1 1TS C20 N19 SING N N 2 1TS C20 C21 SING N N 3 1TS C34 C1 SING N N 4 1TS C34 C16 SING N N 5 1TS C1 C2 SING N N 6 1TS C17 N19 SING N N 7 1TS C17 C16 SING N N 8 1TS C21 C26 DOUB Y N 9 1TS C21 C22 SING Y N 10 1TS C2 N15 SING N N 11 1TS C16 N15 SING N N 12 1TS C26 C25 SING Y N 13 1TS O22 C46 DOUB N N 14 1TS C12 C46 SING N N 15 1TS C12 C45 SING N N 16 1TS C22 C23 DOUB Y N 17 1TS C46 N14 SING N N 18 1TS N15 C13 SING N N 19 1TS N14 C15 SING N N 20 1TS C15 C31 SING N N 21 1TS C25 C24 DOUB Y N 22 1TS C13 C45 SING N N 23 1TS C13 O14 DOUB N N 24 1TS C23 C24 SING Y N 25 1TS C45 N11 SING N N 26 1TS C24 C27 SING N N 27 1TS C31 C32 DOUB Y N 28 1TS C31 C9 SING Y N 29 1TS C32 C33 SING Y N 30 1TS N11 S8 SING N N 31 1TS C27 N28 SING N N 32 1TS C27 N29 DOUB N N 33 1TS C6 C7 DOUB Y N 34 1TS C6 C5 SING Y N 35 1TS C7 C35 SING Y N 36 1TS C10 O9 SING N N 37 1TS O1 S8 DOUB N N 38 1TS C9 C8 DOUB Y N 39 1TS C5 O9 SING N N 40 1TS C5 C4 DOUB Y N 41 1TS C33 C44 DOUB Y N 42 1TS C35 S8 SING N N 43 1TS C35 C3 DOUB Y N 44 1TS S8 O10 DOUB N N 45 1TS C4 C3 SING Y N 46 1TS C4 CL SING N N 47 1TS C8 C44 SING Y N 48 1TS C44 C40 SING N N 49 1TS C40 N63 TRIP N N 50 1TS C1 H11 SING N N 51 1TS C1 H21 SING N N 52 1TS C2 H12 SING N N 53 1TS C2 H22 SING N N 54 1TS C3 H3 SING N N 55 1TS C6 H6 SING N N 56 1TS C7 H7 SING N N 57 1TS C8 H8 SING N N 58 1TS C9 H9 SING N N 59 1TS C10 H110 SING N N 60 1TS C10 H210 SING N N 61 1TS C10 H310 SING N N 62 1TS N11 HN11 SING N N 63 1TS C12 H112 SING N N 64 1TS C12 H212 SING N N 65 1TS N14 HN14 SING N N 66 1TS C15 H115 SING N N 67 1TS C15 H215 SING N N 68 1TS C16 H16 SING N N 69 1TS N19 HN19 SING N N 70 1TS C20 H120 SING N N 71 1TS C20 H220 SING N N 72 1TS C22 H22A SING N N 73 1TS C23 H23 SING N N 74 1TS C25 H25 SING N N 75 1TS C26 H26 SING N N 76 1TS N28 H128 SING N N 77 1TS N28 H228 SING N N 78 1TS N29 H129 SING N N 79 1TS C32 H32 SING N N 80 1TS C33 H33 SING N N 81 1TS C34 H134 SING N N 82 1TS C34 H234 SING N N 83 1TS C45 H45 SING N N 84 # 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 1TS SMILES ACDLabs 12.01 "O=C(NCc1ccc(C(=[N@H])N)cc1)C4N(C(=O)C(NS(=O)(=O)c2ccc(OC)c(Cl)c2)CC(=O)NCc3ccc(C#N)cc3)CCC4" 1TS InChI InChI 1.03 "InChI=1S/C32H34ClN7O6S/c1-46-28-13-12-24(15-25(28)33)47(44,45)39-26(16-29(41)37-18-21-6-4-20(17-34)5-7-21)32(43)40-14-2-3-27(40)31(42)38-19-22-8-10-23(11-9-22)30(35)36/h4-13,15,26-27,39H,2-3,14,16,18-19H2,1H3,(H3,35,36)(H,37,41)(H,38,42)/t26-,27-/m0/s1" 1TS InChIKey InChI 1.03 YNEVNNWCKYNFGX-SVBPBHIXSA-N 1TS SMILES_CANONICAL CACTVS 3.370 "COc1ccc(cc1Cl)[S](=O)(=O)N[C@@H](CC(=O)NCc2ccc(cc2)C#N)C(=O)N3CCC[C@H]3C(=O)NCc4ccc(cc4)C(N)=N" 1TS SMILES CACTVS 3.370 "COc1ccc(cc1Cl)[S](=O)(=O)N[CH](CC(=O)NCc2ccc(cc2)C#N)C(=O)N3CCC[CH]3C(=O)NCc4ccc(cc4)C(N)=N" 1TS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)NCc3ccc(cc3)C#N)NS(=O)(=O)c4ccc(c(c4)Cl)OC)\N" 1TS SMILES "OpenEye OEToolkits" 1.7.6 "COc1ccc(cc1Cl)S(=O)(=O)NC(CC(=O)NCc2ccc(cc2)C#N)C(=O)N3CCCC3C(=O)NCc4ccc(cc4)C(=N)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 1TS "SYSTEMATIC NAME" ACDLabs 12.01 "N~2~-[(3-chloro-4-methoxyphenyl)sulfonyl]-N-(4-cyanobenzyl)-L-asparaginyl-N-(4-carbamimidoylbenzyl)-L-prolinamide" 1TS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2S)-2-[(3-chloranyl-4-methoxy-phenyl)sulfonylamino]-4-[(4-cyanophenyl)methylamino]-4-oxidanylidene-butanoyl]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 1TS "Create component" 2011-12-08 PDBJ 1TS "Initial release" 2012-08-24 RCSB #