data_K0T # _chem_comp.id K0T _chem_comp.name "(2~{S})-5-carbamimidamido-2-[[(2~{S})-2-[[(2~{S})-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidin-2-yl]carbonylamino]-4-phenyl-butanoyl]amino]pentanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H45 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 2019-04-12 _chem_comp.pdbx_modified_date 2020-05-08 _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 679.829 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K0T _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 6RCY _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 K0T O3 O1 O 0 1 N N N -28.223 23.308 6.432 -2.182 -0.655 2.256 O3 K0T 1 K0T C4 C1 C 0 1 Y N N -29.185 19.294 8.460 3.503 2.417 -1.856 C4 K0T 2 K0T C5 C2 C 0 1 Y N N -27.893 19.223 8.890 2.180 2.200 -1.616 C5 K0T 3 K0T O4 O2 O 0 1 N N N -30.120 27.225 4.894 -5.242 -1.842 1.734 O4 K0T 4 K0T C6 C3 C 0 1 Y N N -26.886 18.763 8.054 1.760 1.520 -0.476 C6 K0T 5 K0T N1 N1 N 0 1 N N N -25.912 19.083 4.448 2.681 -1.355 1.766 N1 K0T 6 K0T C7 C4 C 0 1 Y N N -27.174 18.360 6.778 2.661 1.052 0.432 C7 K0T 7 K0T C8 C5 C 0 1 Y N N -28.523 18.331 6.301 4.035 1.257 0.218 C8 K0T 8 K0T N2 N2 N 0 1 N N N -27.461 21.510 4.341 -0.266 -1.634 0.757 N2 K0T 9 K0T C9 C6 C 0 1 Y N N -28.908 17.766 5.056 4.992 0.788 1.134 C9 K0T 10 K0T O5 O3 O 0 1 N N N -30.182 26.608 7.049 -6.380 -0.493 3.064 O5 K0T 11 K0T C10 C7 C 0 1 Y N N -30.218 17.729 4.671 6.317 1.001 0.902 C10 K0T 12 K0T C11 C8 C 0 1 Y N N -31.215 18.258 5.476 6.747 1.680 -0.235 C11 K0T 13 K0T C12 C9 C 0 1 N N N -26.273 18.585 3.090 3.771 -1.809 2.642 C12 K0T 14 K0T N3 N3 N 0 1 N N N -28.351 24.915 4.846 -3.616 -0.089 0.661 N3 K0T 15 K0T C13 C10 C 0 1 N N N -25.170 18.887 2.095 3.326 -3.086 3.361 C13 K0T 16 K0T C14 C11 C 0 1 N N N -23.885 19.246 2.799 2.879 -4.121 2.326 C14 K0T 17 K0T C15 C12 C 0 1 N N N -24.035 20.507 3.638 1.689 -3.572 1.534 C15 K0T 18 K0T N4 N4 N 0 1 N N N -25.671 30.424 5.745 -4.727 4.886 -0.465 N4 K0T 19 K0T N N5 N 0 1 N N N -31.904 19.503 7.510 6.281 2.834 -2.291 N K0T 20 K0T C C13 C 0 1 N N N -32.392 20.772 6.994 6.955 4.087 -1.926 C K0T 21 K0T O O4 O 0 1 N N N -25.884 16.719 5.212 0.692 0.106 1.762 O K0T 22 K0T C1 C14 C 0 1 N N N -32.837 18.657 8.236 7.159 1.982 -3.105 C1 K0T 23 K0T S S1 S 0 1 N N N -25.778 18.050 5.724 2.107 0.195 1.868 S K0T 24 K0T O1 O5 O 0 1 N N N -24.612 18.437 6.453 2.767 0.795 2.974 O1 K0T 25 K0T C16 C15 C 0 1 N N S -25.285 20.437 4.523 2.116 -2.301 0.794 C16 K0T 26 K0T C17 C16 C 0 1 N N N -26.135 21.690 4.306 0.921 -1.678 0.120 C17 K0T 27 K0T C18 C17 C 0 1 N N S -28.436 22.574 4.159 -1.452 -1.127 0.062 C18 K0T 28 K0T C19 C18 C 0 1 N N N -29.845 21.976 4.081 -2.093 -2.259 -0.744 C19 K0T 29 K0T C2 C19 C 0 1 Y N N -30.908 18.831 6.708 5.840 2.156 -1.157 C2 K0T 30 K0T C20 C20 C 0 1 N N N -30.036 21.092 2.842 -1.135 -2.703 -1.850 C20 K0T 31 K0T C21 C21 C 0 1 Y N N -31.380 20.415 2.695 -1.766 -3.817 -2.645 C21 K0T 32 K0T C22 C22 C 0 1 Y N N -31.508 19.276 1.902 -1.575 -5.132 -2.263 C22 K0T 33 K0T C23 C23 C 0 1 Y N N -32.735 18.642 1.762 -2.154 -6.154 -2.991 C23 K0T 34 K0T C24 C24 C 0 1 Y N N -33.847 19.127 2.424 -2.924 -5.862 -4.101 C24 K0T 35 K0T C25 C25 C 0 1 Y N N -33.733 20.261 3.208 -3.115 -4.547 -4.483 C25 K0T 36 K0T C26 C26 C 0 1 Y N N -32.512 20.906 3.333 -2.541 -3.524 -3.751 C26 K0T 37 K0T C27 C27 C 0 1 N N N -28.341 23.639 5.256 -2.442 -0.607 1.073 C27 K0T 38 K0T C28 C28 C 0 1 N N S -28.239 26.062 5.734 -4.578 0.417 1.643 C28 K0T 39 K0T C29 C29 C 0 1 N N N -27.270 27.096 5.152 -5.476 1.465 0.984 C29 K0T 40 K0T C3 C30 C 0 1 Y N N -29.552 18.847 7.161 4.460 1.944 -0.945 C3 K0T 41 K0T C30 C31 C 0 1 N N N -27.091 28.421 5.887 -4.635 2.678 0.580 C30 K0T 42 K0T C31 C32 C 0 1 N N N -25.915 29.086 5.181 -5.533 3.726 -0.079 C31 K0T 43 K0T C32 C33 C 0 1 N N N -24.856 31.306 5.317 -5.322 5.963 -1.080 C32 K0T 44 K0T C33 C34 C 0 1 N N N -29.615 26.664 5.970 -5.424 -0.722 2.150 C33 K0T 45 K0T N5 N6 N 0 1 N N N -24.668 32.503 5.879 -6.673 5.950 -1.332 N5 K0T 46 K0T N6 N7 N 0 1 N N N -24.133 31.007 4.232 -4.605 6.996 -1.423 N6 K0T 47 K0T O2 O6 O 0 1 N N N -25.598 22.787 4.149 1.027 -1.216 -0.997 O2 K0T 48 K0T H1 H1 H 0 1 N N N -29.942 19.696 9.117 3.814 2.947 -2.744 H1 K0T 49 K0T H2 H2 H 0 1 N N N -27.650 19.530 9.897 1.446 2.562 -2.321 H2 K0T 50 K0T H3 H3 H 0 1 N N N -25.868 18.723 8.412 0.705 1.361 -0.309 H3 K0T 51 K0T H4 H4 H 0 1 N N N -27.803 20.584 4.503 -0.334 -1.938 1.676 H4 K0T 52 K0T H5 H5 H 0 1 N N N -28.151 17.358 4.402 4.677 0.260 2.022 H5 K0T 53 K0T H6 H6 H 0 1 N N N -31.031 27.029 6.983 -6.897 -1.256 3.359 H6 K0T 54 K0T H7 H7 H 0 1 N N N -30.481 17.281 3.724 7.045 0.637 1.611 H7 K0T 55 K0T H8 H8 H 0 1 N N N -32.242 18.225 5.144 7.804 1.835 -0.395 H8 K0T 56 K0T H9 H9 H 0 1 N N N -27.200 19.076 2.760 4.658 -2.016 2.044 H9 K0T 57 K0T H10 H10 H 0 1 N N N -26.430 17.497 3.135 3.997 -1.034 3.375 H10 K0T 58 K0T H11 H11 H 0 1 N N N -28.441 25.090 3.866 -3.824 -0.051 -0.286 H11 K0T 59 K0T H12 H12 H 0 1 N N N -25.480 19.731 1.461 4.158 -3.486 3.940 H12 K0T 60 K0T H13 H13 H 0 1 N N N -25.000 18.000 1.467 2.495 -2.857 4.028 H13 K0T 61 K0T H14 H14 H 0 1 N N N -23.594 18.413 3.456 3.703 -4.331 1.644 H14 K0T 62 K0T H15 H15 H 0 1 N N N -23.100 19.410 2.046 2.585 -5.039 2.834 H15 K0T 63 K0T H16 H16 H 0 1 N N N -23.148 20.620 4.278 1.357 -4.319 0.813 H16 K0T 64 K0T H17 H17 H 0 1 N N N -24.117 21.376 2.969 0.874 -3.339 2.219 H17 K0T 65 K0T H18 H18 H 0 1 N N N -26.204 30.668 6.555 -3.773 4.896 -0.287 H18 K0T 66 K0T H19 H19 H 0 1 N N N -33.141 21.186 7.685 7.290 4.597 -2.830 H19 K0T 67 K0T H20 H20 H 0 1 N N N -31.552 21.476 6.899 6.260 4.729 -1.384 H20 K0T 68 K0T H21 H21 H 0 1 N N N -32.852 20.614 6.007 7.815 3.867 -1.294 H21 K0T 69 K0T H22 H22 H 0 1 N N N -33.538 19.286 8.803 8.060 1.743 -2.540 H22 K0T 70 K0T H23 H23 H 0 1 N N N -33.398 18.034 7.524 6.636 1.061 -3.362 H23 K0T 71 K0T H24 H24 H 0 1 N N N -32.281 18.010 8.930 7.432 2.511 -4.019 H24 K0T 72 K0T H25 H25 H 0 1 N N N -24.908 20.525 5.553 2.870 -2.552 0.048 H25 K0T 73 K0T H26 H26 H 0 1 N N N -28.234 23.070 3.198 -1.162 -0.321 -0.611 H26 K0T 74 K0T H27 H27 H 0 1 N N N -30.576 22.797 4.045 -2.302 -3.101 -0.084 H27 K0T 75 K0T H28 H28 H 0 1 N N N -30.021 21.367 4.980 -3.023 -1.906 -1.189 H28 K0T 76 K0T H29 H29 H 0 1 N N N -29.267 20.306 2.871 -0.925 -1.860 -2.510 H29 K0T 77 K0T H30 H30 H 0 1 N N N -29.881 21.723 1.954 -0.204 -3.056 -1.406 H30 K0T 78 K0T H31 H31 H 0 1 N N N -30.642 18.882 1.390 -0.973 -5.361 -1.395 H31 K0T 79 K0T H32 H32 H 0 1 N N N -32.821 17.767 1.134 -2.004 -7.182 -2.693 H32 K0T 80 K0T H33 H33 H 0 1 N N N -34.798 18.624 2.330 -3.375 -6.661 -4.671 H33 K0T 81 K0T H34 H34 H 0 1 N N N -34.599 20.646 3.725 -3.717 -4.319 -5.350 H34 K0T 82 K0T H35 H35 H 0 1 N N N -32.440 21.801 3.934 -2.693 -2.497 -4.047 H35 K0T 83 K0T H36 H36 H 0 1 N N N -27.839 25.728 6.703 -4.042 0.871 2.477 H36 K0T 84 K0T H37 H37 H 0 1 N N N -26.280 26.619 5.097 -5.944 1.037 0.097 H37 K0T 85 K0T H38 H38 H 0 1 N N N -27.620 27.333 4.136 -6.248 1.777 1.687 H38 K0T 86 K0T H39 H39 H 0 1 N N N -27.997 29.039 5.802 -4.167 3.106 1.467 H39 K0T 87 K0T H40 H40 H 0 1 N N N -26.862 28.250 6.949 -3.863 2.366 -0.123 H40 K0T 88 K0T H41 H41 H 0 1 N N N -26.141 29.180 4.109 -6.305 4.037 0.625 H41 K0T 89 K0T H42 H42 H 0 1 N N N -25.015 28.467 5.313 -6.001 3.297 -0.965 H42 K0T 90 K0T H43 H43 H 0 1 N N N -25.186 32.759 6.695 -7.207 5.181 -1.076 H43 K0T 91 K0T H44 H44 H 0 1 N N N -24.009 33.143 5.484 -7.093 6.709 -1.765 H44 K0T 92 K0T H45 H45 H 0 1 N N N -23.519 31.753 3.973 -5.024 7.755 -1.857 H45 K0T 93 # # 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 K0T C23 C22 DOUB Y N 1 K0T C23 C24 SING Y N 2 K0T C22 C21 SING Y N 3 K0T C13 C14 SING N N 4 K0T C13 C12 SING N N 5 K0T C24 C25 DOUB Y N 6 K0T C21 C20 SING N N 7 K0T C21 C26 DOUB Y N 8 K0T C14 C15 SING N N 9 K0T C20 C19 SING N N 10 K0T C12 N1 SING N N 11 K0T C25 C26 SING Y N 12 K0T C15 C16 SING N N 13 K0T C19 C18 SING N N 14 K0T O2 C17 DOUB N N 15 K0T C18 N2 SING N N 16 K0T C18 C27 SING N N 17 K0T N6 C32 DOUB N N 18 K0T C17 N2 SING N N 19 K0T C17 C16 SING N N 20 K0T N1 C16 SING N N 21 K0T N1 S SING N N 22 K0T C10 C9 DOUB Y N 23 K0T C10 C11 SING Y N 24 K0T N3 C27 SING N N 25 K0T N3 C28 SING N N 26 K0T O4 C33 DOUB N N 27 K0T C9 C8 SING Y N 28 K0T C29 C28 SING N N 29 K0T C29 C30 SING N N 30 K0T C31 N4 SING N N 31 K0T C31 C30 SING N N 32 K0T O S DOUB N N 33 K0T C27 O3 DOUB N N 34 K0T C32 N4 SING N N 35 K0T C32 N5 SING N N 36 K0T C11 C2 DOUB Y N 37 K0T S O1 DOUB N N 38 K0T S C7 SING N N 39 K0T C28 C33 SING N N 40 K0T C33 O5 SING N N 41 K0T C8 C7 DOUB Y N 42 K0T C8 C3 SING Y N 43 K0T C2 C3 SING Y N 44 K0T C2 N SING N N 45 K0T C7 C6 SING Y N 46 K0T C N SING N N 47 K0T C3 C4 DOUB Y N 48 K0T N C1 SING N N 49 K0T C6 C5 DOUB Y N 50 K0T C4 C5 SING Y N 51 K0T C4 H1 SING N N 52 K0T C5 H2 SING N N 53 K0T C6 H3 SING N N 54 K0T N2 H4 SING N N 55 K0T C9 H5 SING N N 56 K0T O5 H6 SING N N 57 K0T C10 H7 SING N N 58 K0T C11 H8 SING N N 59 K0T C12 H9 SING N N 60 K0T C12 H10 SING N N 61 K0T N3 H11 SING N N 62 K0T C13 H12 SING N N 63 K0T C13 H13 SING N N 64 K0T C14 H14 SING N N 65 K0T C14 H15 SING N N 66 K0T C15 H16 SING N N 67 K0T C15 H17 SING N N 68 K0T N4 H18 SING N N 69 K0T C H19 SING N N 70 K0T C H20 SING N N 71 K0T C H21 SING N N 72 K0T C1 H22 SING N N 73 K0T C1 H23 SING N N 74 K0T C1 H24 SING N N 75 K0T C16 H25 SING N N 76 K0T C18 H26 SING N N 77 K0T C19 H27 SING N N 78 K0T C19 H28 SING N N 79 K0T C20 H29 SING N N 80 K0T C20 H30 SING N N 81 K0T C22 H31 SING N N 82 K0T C23 H32 SING N N 83 K0T C24 H33 SING N N 84 K0T C25 H34 SING N N 85 K0T C26 H35 SING N N 86 K0T C28 H36 SING N N 87 K0T C29 H37 SING N N 88 K0T C29 H38 SING N N 89 K0T C30 H39 SING N N 90 K0T C30 H40 SING N N 91 K0T C31 H41 SING N N 92 K0T C31 H42 SING N N 93 K0T N5 H43 SING N N 94 K0T N5 H44 SING N N 95 K0T N6 H45 SING N N 96 # # 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 K0T InChI InChI 1.03 "InChI=1S/C34H45N7O6S/c1-40(2)28-17-8-14-25-24(28)13-9-18-30(25)48(46,47)41-22-7-6-16-29(41)32(43)38-26(20-19-23-11-4-3-5-12-23)31(42)39-27(33(44)45)15-10-21-37-34(35)36/h3-5,8-9,11-14,17-18,26-27,29H,6-7,10,15-16,19-22H2,1-2H3,(H,38,43)(H,39,42)(H,44,45)(H4,35,36,37)/t26-,27-,29-/m0/s1" K0T InChIKey InChI 1.03 MKNCAFDCRIGOAN-YCVJPRETSA-N K0T SMILES_CANONICAL CACTVS 3.385 "CN(C)c1cccc2c1cccc2[S](=O)(=O)N3CCCC[C@H]3C(=O)N[C@@H](CCc4ccccc4)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O" K0T SMILES CACTVS 3.385 "CN(C)c1cccc2c1cccc2[S](=O)(=O)N3CCCC[CH]3C(=O)N[CH](CCc4ccccc4)C(=O)N[CH](CCCNC(N)=N)C(O)=O" K0T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(/N)\NCCC[C@@H](C(=O)O)NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H]2CCCCN2S(=O)(=O)c3cccc4c3cccc4N(C)C" K0T SMILES "OpenEye OEToolkits" 2.0.7 "CN(C)c1cccc2c1cccc2S(=O)(=O)N3CCCCC3C(=O)NC(CCc4ccccc4)C(=O)NC(CCCNC(=N)N)C(=O)O" # _pdbx_chem_comp_identifier.comp_id K0T _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(2~{S})-5-carbamimidamido-2-[[(2~{S})-2-[[(2~{S})-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidin-2-yl]carbonylamino]-4-phenyl-butanoyl]amino]pentanoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site K0T "Create component" 2019-04-12 RCSB K0T "Initial release" 2020-05-13 RCSB ##