data_UET # _chem_comp.id UET _chem_comp.name "N-(BENZYLSULFONYL)-D-PHENYLALANYL-N-(4-CARBAMIMIDOYLBENZYL)GLYCINAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H29 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 2015-01-27 _chem_comp.pdbx_modified_date 2015-08-21 _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 507.605 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UET _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 5AFZ _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 UET O3 O3 O 0 1 N N N 141.826 -23.378 94.562 -2.853 1.966 0.899 O3 UET 1 UET S S S 0 1 N N N 142.985 -22.800 93.955 -3.854 0.997 1.179 S UET 2 UET O2 O2 O 0 1 N N N 143.969 -23.658 93.367 -4.716 1.138 2.300 O2 UET 3 UET C17 C17 C 0 1 N N N 142.384 -21.636 92.741 -4.809 0.618 -0.315 C17 UET 4 UET C18 C18 C 0 1 Y N N 141.206 -22.172 91.974 -5.722 1.773 -0.635 C18 UET 5 UET C23 C23 C 0 1 Y N N 141.386 -23.091 90.955 -5.283 2.795 -1.455 C23 UET 6 UET C22 C22 C 0 1 Y N N 140.302 -23.577 90.243 -6.121 3.855 -1.748 C22 UET 7 UET C21 C21 C 0 1 Y N N 139.027 -23.149 90.545 -7.398 3.892 -1.221 C21 UET 8 UET C20 C20 C 0 1 Y N N 138.837 -22.238 91.559 -7.838 2.870 -0.401 C20 UET 9 UET C19 C19 C 0 1 Y N N 139.921 -21.750 92.270 -7.002 1.808 -0.112 C19 UET 10 UET N4 N4 N 0 1 N N N 143.734 -21.942 95.106 -3.004 -0.390 1.490 N4 UET 11 UET C9 C9 C 0 1 N N R 145.064 -21.367 94.931 -2.007 -0.868 0.530 C9 UET 12 UET C10 C10 C 0 1 N N N 145.747 -21.190 96.297 -2.008 -2.398 0.513 C10 UET 13 UET C11 C11 C 0 1 Y N N 147.106 -20.543 96.203 -3.326 -2.894 -0.023 C11 UET 14 UET C16 C16 C 0 1 Y N N 147.334 -19.290 96.749 -3.465 -3.168 -1.371 C16 UET 15 UET C15 C15 C 0 1 Y N N 148.583 -18.699 96.670 -4.674 -3.622 -1.862 C15 UET 16 UET C14 C14 C 0 1 Y N N 149.622 -19.354 96.048 -5.745 -3.803 -1.006 C14 UET 17 UET C13 C13 C 0 1 Y N N 149.410 -20.600 95.502 -5.605 -3.531 0.342 C13 UET 18 UET C12 C12 C 0 1 Y N N 148.159 -21.189 95.576 -4.395 -3.080 0.834 C12 UET 19 UET C8 C8 C 0 1 N N N 144.986 -20.026 94.209 -0.642 -0.371 0.933 C8 UET 20 UET O1 O1 O 0 1 N N N 144.128 -19.202 94.520 -0.516 0.315 1.925 O1 UET 21 UET N3 N3 N 0 1 N N N 145.886 -19.814 93.250 0.437 -0.690 0.192 N3 UET 22 UET C7 C7 C 0 1 N N N 145.904 -18.582 92.491 1.763 -0.207 0.584 C7 UET 23 UET C6 C6 C 0 1 N N N 144.609 -18.348 91.736 2.790 -0.699 -0.403 C6 UET 24 UET O O O 0 1 N N N 144.088 -19.254 91.092 2.447 -1.386 -1.342 O UET 25 UET N2 N2 N 0 1 N N N 144.083 -17.129 91.828 4.088 -0.376 -0.243 N2 UET 26 UET C5 C5 C 0 1 N N N 142.832 -16.775 91.171 5.086 -0.855 -1.203 C5 UET 27 UET C4 C4 C 0 1 Y N N 141.654 -16.731 92.114 6.450 -0.358 -0.800 C4 UET 28 UET C3 C3 C 0 1 Y N N 141.142 -17.897 92.659 7.238 -1.117 0.047 C3 UET 29 UET C2 C2 C 0 1 Y N N 140.084 -17.863 93.549 8.488 -0.668 0.419 C2 UET 30 UET C24 C24 C 0 1 Y N N 141.073 -15.526 92.476 6.912 0.854 -1.282 C24 UET 31 UET C25 C25 C 0 1 Y N N 140.017 -15.484 93.368 8.161 1.314 -0.917 C25 UET 32 UET C1 C1 C 0 1 Y N N 139.510 -16.653 93.923 8.957 0.555 -0.060 C1 UET 33 UET C C C 0 1 N N N 138.407 -16.638 94.905 10.298 1.043 0.337 C UET 34 UET N1 N1 N 0 1 N N N 138.107 -15.475 95.488 10.759 2.252 -0.138 N1 UET 35 UET N N N 0 1 N N N 137.742 -17.702 95.231 11.041 0.331 1.134 N UET 36 UET H171 H171 H 0 0 N N N 142.081 -20.712 93.256 -4.128 0.451 -1.150 H171 UET 37 UET H172 H172 H 0 0 N N N 143.195 -21.412 92.033 -5.404 -0.280 -0.148 H172 UET 38 UET H4 H4 H 0 1 N N N 143.128 -21.175 95.316 -3.167 -0.885 2.308 H4 UET 39 UET H23 H23 H 0 1 N N N 142.382 -23.433 90.713 -4.285 2.766 -1.867 H23 UET 40 UET H19 H19 H 0 1 N N N 139.762 -21.034 93.063 -7.347 1.007 0.525 H19 UET 41 UET H22 H22 H 0 1 N N N 140.456 -24.293 89.449 -5.777 4.654 -2.388 H22 UET 42 UET H21 H21 H 0 1 N N N 138.182 -23.527 89.989 -8.052 4.721 -1.449 H21 UET 43 UET H20 H20 H 0 1 N N N 137.839 -21.902 91.801 -8.836 2.899 0.011 H20 UET 44 UET H9 H9 H 0 1 N N N 145.677 -22.051 94.326 -2.250 -0.494 -0.464 H9 UET 45 UET H101 H101 H 0 0 N N N 145.104 -20.562 96.931 -1.199 -2.755 -0.124 H101 UET 46 UET H102 H102 H 0 0 N N N 145.863 -22.181 96.761 -1.864 -2.773 1.527 H102 UET 47 UET H16 H16 H 0 1 N N N 146.527 -18.768 97.242 -2.629 -3.026 -2.039 H16 UET 48 UET H12 H12 H 0 1 N N N 148.002 -22.164 95.139 -4.285 -2.871 1.888 H12 UET 49 UET H15 H15 H 0 1 N N N 148.743 -17.720 97.098 -4.783 -3.835 -2.916 H15 UET 50 UET H14 H14 H 0 1 N N N 150.597 -18.893 95.989 -6.689 -4.158 -1.391 H14 UET 51 UET H13 H13 H 0 1 N N N 150.222 -21.120 95.015 -6.441 -3.672 1.010 H13 UET 52 UET H3 H3 H 0 1 N N N 146.564 -20.522 93.050 0.336 -1.239 -0.601 H3 UET 53 UET H71C H71C H 0 0 N N N 146.066 -17.743 93.184 1.764 0.883 0.596 H71C UET 54 UET H72C H72C H 0 0 N N N 146.732 -18.625 91.768 2.007 -0.581 1.579 H72C UET 55 UET H2 H2 H 0 1 N N N 144.562 -16.434 92.365 4.363 0.173 0.508 H2 UET 56 UET H51C H51C H 0 0 N N N 142.948 -15.783 90.711 5.085 -1.944 -1.215 H51C UET 57 UET H52C H52C H 0 0 N N N 142.625 -17.520 90.389 4.842 -0.480 -2.198 H52C UET 58 UET HA HA H 0 1 N N N 141.576 -18.847 92.385 6.873 -2.064 0.417 HA UET 59 UET H24 H24 H 0 1 N N N 141.451 -14.606 92.055 6.295 1.441 -1.946 H24 UET 60 UET HB HB H 0 1 N N N 139.700 -18.786 93.958 9.102 -1.262 1.080 HB UET 61 UET H25 H25 H 0 1 N N N 139.582 -14.533 93.636 8.521 2.260 -1.294 H25 UET 62 UET H11N H11N H 0 0 N N N 137.376 -15.431 96.169 10.205 2.783 -0.731 H11N UET 63 UET H12N H12N H 0 0 N N N 138.614 -14.648 95.244 11.637 2.572 0.122 H12N UET 64 UET H H H 0 1 N N N 137.044 -17.511 95.921 11.920 0.650 1.393 H UET 65 # 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 UET O3 S DOUB N N 1 UET S O2 DOUB N N 2 UET S C17 SING N N 3 UET S N4 SING N N 4 UET C17 C18 SING N N 5 UET C18 C23 SING Y N 6 UET C18 C19 DOUB Y N 7 UET C23 C22 DOUB Y N 8 UET C22 C21 SING Y N 9 UET C21 C20 DOUB Y N 10 UET C20 C19 SING Y N 11 UET N4 C9 SING N N 12 UET C9 C10 SING N N 13 UET C9 C8 SING N N 14 UET C10 C11 SING N N 15 UET C11 C16 SING Y N 16 UET C11 C12 DOUB Y N 17 UET C16 C15 DOUB Y N 18 UET C15 C14 SING Y N 19 UET C14 C13 DOUB Y N 20 UET C13 C12 SING Y N 21 UET C8 O1 DOUB N N 22 UET C8 N3 SING N N 23 UET N3 C7 SING N N 24 UET C7 C6 SING N N 25 UET C6 O DOUB N N 26 UET C6 N2 SING N N 27 UET N2 C5 SING N N 28 UET C5 C4 SING N N 29 UET C4 C3 SING Y N 30 UET C4 C24 DOUB Y N 31 UET C3 C2 DOUB Y N 32 UET C2 C1 SING Y N 33 UET C24 C25 SING Y N 34 UET C25 C1 DOUB Y N 35 UET C1 C SING N N 36 UET C N1 SING N N 37 UET C N DOUB N N 38 UET C17 H171 SING N N 39 UET C17 H172 SING N N 40 UET N4 H4 SING N N 41 UET C23 H23 SING N N 42 UET C19 H19 SING N N 43 UET C22 H22 SING N N 44 UET C21 H21 SING N N 45 UET C20 H20 SING N N 46 UET C9 H9 SING N N 47 UET C10 H101 SING N N 48 UET C10 H102 SING N N 49 UET C16 H16 SING N N 50 UET C12 H12 SING N N 51 UET C15 H15 SING N N 52 UET C14 H14 SING N N 53 UET C13 H13 SING N N 54 UET N3 H3 SING N N 55 UET C7 H71C SING N N 56 UET C7 H72C SING N N 57 UET N2 H2 SING N N 58 UET C5 H51C SING N N 59 UET C5 H52C SING N N 60 UET C3 HA SING N N 61 UET C24 H24 SING N N 62 UET C2 HB SING N N 63 UET C25 H25 SING N N 64 UET N1 H11N SING N N 65 UET N1 H12N SING N N 66 UET N H SING N N 67 # 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 UET SMILES ACDLabs 12.01 "O=S(=O)(NC(C(=O)NCC(=O)NCc1ccc(C(=[N@H])N)cc1)Cc2ccccc2)Cc3ccccc3" UET InChI InChI 1.03 "InChI=1S/C26H29N5O4S/c27-25(28)22-13-11-20(12-14-22)16-29-24(32)17-30-26(33)23(15-19-7-3-1-4-8-19)31-36(34,35)18-21-9-5-2-6-10-21/h1-14,23,31H,15-18H2,(H3,27,28)(H,29,32)(H,30,33)/t23-/m1/s1" UET InChIKey InChI 1.03 BHPZMFXUQRHXSO-HSZRJFAPSA-N UET SMILES_CANONICAL CACTVS 3.385 "NC(=N)c1ccc(CNC(=O)CNC(=O)[C@@H](Cc2ccccc2)N[S](=O)(=O)Cc3ccccc3)cc1" UET SMILES CACTVS 3.385 "NC(=N)c1ccc(CNC(=O)CNC(=O)[CH](Cc2ccccc2)N[S](=O)(=O)Cc3ccccc3)cc1" UET SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C[C@H](C(=O)NCC(=O)NCc2ccc(cc2)C(=N)N)NS(=O)(=O)Cc3ccccc3" UET SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CC(C(=O)NCC(=O)NCc2ccc(cc2)C(=N)N)NS(=O)(=O)Cc3ccccc3" # 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 UET "SYSTEMATIC NAME" ACDLabs 12.01 "N-(benzylsulfonyl)-D-phenylalanyl-N-(4-carbamimidoylbenzyl)glycinamide" UET "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxidanylidene-ethyl]-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site UET "Create component" 2015-01-27 EBI UET "Initial release" 2015-08-26 RCSB #