data_K5T # _chem_comp.id K5T _chem_comp.name "(2~{R})-2-[[(2~{S})-2-[[(4~{R})-5-azanyl-4-[[(2~{S})-2-azanylpropanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-6-[2-[2-[2-[2-(2-azanylethanoylamino)ethanoylamino]ethanoylamino]ethanoylamino]ethanoylamino]hexanoyl]amino]propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H47 N11 O11" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-26 _chem_comp.pdbx_modified_date 2019-10-11 _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 701.729 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K5T _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 6RJE _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 K5T C10 C1 C 0 1 N N N 8.758 18.379 -11.055 -8.645 0.116 -0.160 C10 K5T 1 K5T N12 N1 N 0 1 N N N 7.500 20.085 -9.901 -11.049 -0.219 -0.179 N12 K5T 2 K5T C13 C2 C 0 1 N N N 6.541 20.639 -10.800 -12.329 0.037 0.155 C13 K5T 3 K5T C17 C3 C 0 1 N N N 8.896 23.956 -8.735 -17.192 -0.458 0.262 C17 K5T 4 K5T C24 C4 C 0 1 N N N 17.714 12.348 -17.048 7.764 5.688 1.839 C24 K5T 5 K5T C28 C5 C 0 1 N N R 17.595 13.527 -17.989 8.089 5.170 0.437 C28 K5T 6 K5T C01 C6 C 0 1 N N N 10.714 12.356 -18.213 1.006 1.318 -0.198 C01 K5T 7 K5T N02 N2 N 0 1 N N N 9.878 13.265 -17.508 -0.281 1.796 0.313 N02 K5T 8 K5T C03 C7 C 0 1 N N N 10.331 13.910 -16.322 -1.423 1.182 -0.056 C03 K5T 9 K5T C04 C8 C 0 1 N N N 9.423 14.875 -15.584 -2.747 1.673 0.470 C04 K5T 10 K5T N05 N3 N 0 1 N N N 10.063 15.371 -14.417 -3.826 0.846 -0.076 N05 K5T 11 K5T C06 C9 C 0 1 N N N 9.377 16.212 -13.503 -5.106 1.103 0.259 C06 K5T 12 K5T O07 O1 O 0 1 N N N 8.220 16.523 -13.708 -5.365 2.018 1.012 O07 K5T 13 K5T C08 C10 C 0 1 N N N 10.109 16.721 -12.275 -6.216 0.252 -0.302 C08 K5T 14 K5T N09 N4 N 0 1 N N N 9.208 17.047 -11.232 -7.504 0.730 0.210 N09 K5T 15 K5T C11 C11 C 0 1 N N N 7.793 18.698 -9.932 -9.969 0.608 0.366 C11 K5T 16 K5T C14 C12 C 0 1 N N N 6.225 22.120 -10.790 -13.439 -0.813 -0.405 C14 K5T 17 K5T N15 N5 N 0 1 N N N 6.917 22.771 -9.738 -14.726 -0.336 0.106 N15 K5T 18 K5T C16 C13 C 0 1 N N N 8.226 23.285 -9.922 -15.868 -0.949 -0.264 C16 K5T 19 K5T N18 N6 N 0 1 N N N 10.085 24.659 -9.081 -18.274 -1.287 -0.285 N18 K5T 20 K5T O19 O2 O 0 1 N N N 8.787 23.184 -11.003 -15.830 -1.897 -1.020 O19 K5T 21 K5T O20 O3 O 0 1 N N N 5.970 19.918 -11.594 -12.587 0.952 0.908 O20 K5T 22 K5T O21 O4 O 0 1 N N N 9.144 19.258 -11.801 -8.608 -0.828 -0.920 O21 K5T 23 K5T O22 O5 O 0 1 N N N 11.448 13.693 -15.890 -1.385 0.234 -0.812 O22 K5T 24 K5T C23 C14 C 0 1 N N N 10.982 12.842 -19.622 2.133 2.181 0.372 C23 K5T 25 K5T O25 O6 O 0 1 N N N 17.994 15.547 -16.740 9.118 7.290 -0.301 O25 K5T 26 K5T O26 O7 O 0 1 N N N 19.607 14.847 -18.024 7.464 6.405 -1.470 O26 K5T 27 K5T C27 C15 C 0 1 N N N 18.445 14.703 -17.559 8.200 6.334 -0.515 C27 K5T 28 K5T N29 N7 N 0 1 N N N 16.233 13.913 -18.148 7.022 4.273 -0.012 N29 K5T 29 K5T O30 O8 O 0 1 N N N 16.483 14.621 -20.324 7.953 2.542 1.018 O30 K5T 30 K5T C31 C16 C 0 1 N N N 15.747 14.463 -19.370 7.047 2.970 0.335 C31 K5T 31 K5T O32 O9 O 0 1 N N N 14.601 17.617 -19.324 7.533 0.233 -1.337 O32 K5T 32 K5T N33 N8 N 0 1 N N N 15.495 20.350 -24.174 10.743 -3.812 -1.220 N33 K5T 33 K5T O34 O10 O 0 1 N N N 15.901 21.036 -22.034 9.232 -5.373 -1.669 O34 K5T 34 K5T C35 C17 C 0 1 N N N 15.093 20.626 -22.844 9.513 -4.347 -1.087 C35 K5T 35 K5T O36 O11 O 0 1 N N N 12.809 22.322 -24.283 7.966 -5.782 1.378 O36 K5T 36 K5T C37 C18 C 0 1 N N N 13.136 24.778 -21.877 4.721 -5.527 1.366 C37 K5T 37 K5T N38 N9 N 0 1 N N N 10.903 23.845 -22.083 6.028 -7.591 1.198 N38 K5T 38 K5T C39 C19 C 0 1 N N S 12.169 23.971 -22.719 5.800 -6.277 0.582 C39 K5T 39 K5T C40 C20 C 0 1 N N N 12.716 22.614 -23.106 7.081 -5.483 0.604 C40 K5T 40 K5T N41 N10 N 0 1 N N N 13.117 21.695 -22.094 7.242 -4.442 -0.236 N41 K5T 41 K5T C42 C21 C 0 1 N N R 13.651 20.420 -22.430 8.488 -3.670 -0.215 C42 K5T 42 K5T C43 C22 C 0 1 N N N 13.515 19.444 -21.274 8.222 -2.259 -0.742 C43 K5T 43 K5T C44 C23 C 0 1 N N N 14.062 18.066 -21.596 7.276 -1.528 0.213 C44 K5T 44 K5T C45 C24 C 0 1 N N N 14.278 17.159 -20.401 7.014 -0.137 -0.305 C45 K5T 45 K5T N46 N11 N 0 1 N N N 14.105 15.761 -20.567 6.203 0.695 0.377 N46 K5T 46 K5T C47 C25 C 0 1 N N S 14.292 14.854 -19.491 5.949 2.047 -0.127 C47 K5T 47 K5T C48 C26 C 0 1 N N N 13.383 13.656 -19.667 4.605 2.546 0.407 C48 K5T 48 K5T C49 C27 C 0 1 N N N 11.915 14.032 -19.671 3.477 1.682 -0.162 C49 K5T 49 K5T H1 H1 H 0 1 N N N 7.968 20.678 -9.246 -10.842 -0.951 -0.781 H1 K5T 50 K5T H2 H2 H 0 1 N N N 8.186 24.669 -8.291 -17.198 -0.524 1.350 H2 K5T 51 K5T H3 H3 H 0 1 N N N 9.151 23.183 -7.995 -17.340 0.579 -0.040 H3 K5T 52 K5T H4 H4 H 0 1 N N N 18.773 12.069 -16.941 8.558 6.356 2.173 H4 K5T 53 K5T H5 H5 H 0 1 N N N 17.306 12.622 -16.064 6.819 6.231 1.816 H5 K5T 54 K5T H6 H6 H 0 1 N N N 17.149 11.496 -17.455 7.684 4.847 2.528 H6 K5T 55 K5T H7 H7 H 0 1 N N N 17.973 13.197 -18.968 9.035 4.628 0.460 H7 K5T 56 K5T H8 H8 H 0 1 N N N 10.219 11.375 -18.260 1.155 0.281 0.104 H8 K5T 57 K5T H9 H9 H 0 1 N N N 11.670 12.259 -17.678 1.012 1.384 -1.286 H9 K5T 58 K5T H10 H10 H 0 1 N N N 8.958 13.454 -17.850 -0.312 2.553 0.918 H10 K5T 59 K5T H11 H11 H 0 1 N N N 9.176 15.718 -16.247 -2.753 1.607 1.558 H11 K5T 60 K5T H12 H12 H 0 1 N N N 8.499 14.353 -15.295 -2.895 2.710 0.168 H12 K5T 61 K5T H13 H13 H 0 1 N N N 11.015 15.123 -14.236 -3.619 0.115 -0.678 H13 K5T 62 K5T H14 H14 H 0 1 N N N 10.799 15.941 -11.921 -6.211 0.318 -1.390 H14 K5T 63 K5T H15 H15 H 0 1 N N N 10.681 17.620 -12.547 -6.068 -0.785 0.000 H15 K5T 64 K5T H16 H16 H 0 1 N N N 8.886 16.330 -10.614 -7.534 1.488 0.814 H16 K5T 65 K5T H17 H17 H 0 1 N N N 6.860 18.135 -10.087 -9.975 0.541 1.454 H17 K5T 66 K5T H18 H18 H 0 1 N N N 8.245 18.403 -8.973 -10.118 1.644 0.064 H18 K5T 67 K5T H19 H19 H 0 1 N N N 6.530 22.561 -11.750 -13.433 -0.747 -1.493 H19 K5T 68 K5T H20 H20 H 0 1 N N N 5.143 22.258 -10.650 -13.290 -1.850 -0.104 H20 K5T 69 K5T H21 H21 H 0 1 N N N 6.473 22.870 -8.847 -14.757 0.422 0.711 H21 K5T 70 K5T H22 H22 H 0 1 N N N 10.477 25.076 -8.261 -19.173 -0.978 0.054 H22 K5T 71 K5T H24 H24 H 0 1 N N N 10.745 24.022 -9.478 -18.250 -1.294 -1.293 H24 K5T 72 K5T H25 H25 H 0 1 N N N 10.025 13.128 -20.082 1.985 3.218 0.070 H25 K5T 73 K5T H26 H26 H 0 1 N N N 11.433 12.019 -20.196 2.127 2.115 1.460 H26 K5T 74 K5T H27 H27 H 0 1 N N N 18.648 16.218 -16.583 9.151 8.016 -0.939 H27 K5T 75 K5T H28 H28 H 0 1 N N N 15.601 13.795 -17.382 6.298 4.616 -0.558 H28 K5T 76 K5T H29 H29 H 0 1 N N N 16.446 20.492 -24.449 10.968 -2.992 -0.755 H29 K5T 77 K5T H30 H30 H 0 1 N N N 14.828 20.013 -24.838 11.403 -4.248 -1.782 H30 K5T 78 K5T H31 H31 H 0 1 N N N 12.684 25.750 -21.628 5.048 -5.393 2.397 H31 K5T 79 K5T H32 H32 H 0 1 N N N 13.360 24.230 -20.950 4.552 -4.552 0.909 H32 K5T 80 K5T H33 H33 H 0 1 N N N 14.066 24.940 -22.441 3.795 -6.101 1.350 H33 K5T 81 K5T H34 H34 H 0 1 N N N 10.561 24.752 -21.837 6.689 -8.132 0.661 H34 K5T 82 K5T H35 H35 H 0 1 N N N 10.258 23.405 -22.708 6.332 -7.494 2.155 H35 K5T 83 K5T H37 H37 H 0 1 N N N 12.021 24.531 -23.654 5.473 -6.411 -0.449 H37 K5T 84 K5T H38 H38 H 0 1 N N N 13.022 21.950 -21.132 6.535 -4.203 -0.855 H38 K5T 85 K5T H39 H39 H 0 1 N N N 13.102 20.010 -23.291 8.862 -3.612 0.807 H39 K5T 86 K5T H40 H40 H 0 1 N N N 14.063 19.846 -20.409 9.163 -1.713 -0.809 H40 K5T 87 K5T H41 H41 H 0 1 N N N 12.449 19.348 -21.020 7.765 -2.319 -1.729 H41 K5T 88 K5T H42 H42 H 0 1 N N N 13.354 17.570 -22.276 6.335 -2.073 0.281 H42 K5T 89 K5T H43 H43 H 0 1 N N N 15.029 18.195 -22.104 7.733 -1.467 1.201 H43 K5T 90 K5T H44 H44 H 0 1 N N N 13.845 15.405 -21.465 5.789 0.400 1.203 H44 K5T 91 K5T H45 H45 H 0 1 N N N 14.004 15.353 -18.554 5.923 2.029 -1.217 H45 K5T 92 K5T H46 H46 H 0 1 N N N 13.564 12.952 -18.841 4.599 2.480 1.495 H46 K5T 93 K5T H47 H47 H 0 1 N N N 13.624 13.169 -20.623 4.456 3.583 0.105 H47 K5T 94 K5T H48 H48 H 0 1 N N N 11.716 14.665 -18.794 3.626 0.646 0.139 H48 K5T 95 K5T H49 H49 H 0 1 N N N 11.705 14.601 -20.589 3.483 1.749 -1.250 H49 K5T 96 # # 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 K5T O36 C40 DOUB N N 1 K5T N33 C35 SING N N 2 K5T C40 C39 SING N N 3 K5T C40 N41 SING N N 4 K5T C35 C42 SING N N 5 K5T C35 O34 DOUB N N 6 K5T C39 N38 SING N N 7 K5T C39 C37 SING N N 8 K5T C42 N41 SING N N 9 K5T C42 C43 SING N N 10 K5T C44 C43 SING N N 11 K5T C44 C45 SING N N 12 K5T N46 C45 SING N N 13 K5T N46 C47 SING N N 14 K5T C45 O32 DOUB N N 15 K5T O30 C31 DOUB N N 16 K5T C49 C48 SING N N 17 K5T C49 C23 SING N N 18 K5T C48 C47 SING N N 19 K5T C23 C01 SING N N 20 K5T C47 C31 SING N N 21 K5T C31 N29 SING N N 22 K5T C01 N02 SING N N 23 K5T N29 C28 SING N N 24 K5T O26 C27 DOUB N N 25 K5T C28 C27 SING N N 26 K5T C28 C24 SING N N 27 K5T C27 O25 SING N N 28 K5T N02 C03 SING N N 29 K5T C03 O22 DOUB N N 30 K5T C03 C04 SING N N 31 K5T C04 N05 SING N N 32 K5T N05 C06 SING N N 33 K5T O07 C06 DOUB N N 34 K5T C06 C08 SING N N 35 K5T C08 N09 SING N N 36 K5T O21 C10 DOUB N N 37 K5T O20 C13 DOUB N N 38 K5T N09 C10 SING N N 39 K5T C10 C11 SING N N 40 K5T O19 C16 DOUB N N 41 K5T C13 C14 SING N N 42 K5T C13 N12 SING N N 43 K5T C14 N15 SING N N 44 K5T C11 N12 SING N N 45 K5T C16 N15 SING N N 46 K5T C16 C17 SING N N 47 K5T N18 C17 SING N N 48 K5T N12 H1 SING N N 49 K5T C17 H2 SING N N 50 K5T C17 H3 SING N N 51 K5T C24 H4 SING N N 52 K5T C24 H5 SING N N 53 K5T C24 H6 SING N N 54 K5T C28 H7 SING N N 55 K5T C01 H8 SING N N 56 K5T C01 H9 SING N N 57 K5T N02 H10 SING N N 58 K5T C04 H11 SING N N 59 K5T C04 H12 SING N N 60 K5T N05 H13 SING N N 61 K5T C08 H14 SING N N 62 K5T C08 H15 SING N N 63 K5T N09 H16 SING N N 64 K5T C11 H17 SING N N 65 K5T C11 H18 SING N N 66 K5T C14 H19 SING N N 67 K5T C14 H20 SING N N 68 K5T N15 H21 SING N N 69 K5T N18 H22 SING N N 70 K5T N18 H24 SING N N 71 K5T C23 H25 SING N N 72 K5T C23 H26 SING N N 73 K5T O25 H27 SING N N 74 K5T N29 H28 SING N N 75 K5T N33 H29 SING N N 76 K5T N33 H30 SING N N 77 K5T C37 H31 SING N N 78 K5T C37 H32 SING N N 79 K5T C37 H33 SING N N 80 K5T N38 H34 SING N N 81 K5T N38 H35 SING N N 82 K5T C39 H37 SING N N 83 K5T N41 H38 SING N N 84 K5T C42 H39 SING N N 85 K5T C43 H40 SING N N 86 K5T C43 H41 SING N N 87 K5T C44 H42 SING N N 88 K5T C44 H43 SING N N 89 K5T N46 H44 SING N N 90 K5T C47 H45 SING N N 91 K5T C48 H46 SING N N 92 K5T C48 H47 SING N N 93 K5T C49 H48 SING N N 94 K5T C49 H49 SING N N 95 # # 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 K5T InChI InChI 1.03 "InChI=1S/C27H47N11O11/c1-14(29)25(46)38-16(24(30)45)6-7-18(39)37-17(26(47)36-15(2)27(48)49)5-3-4-8-31-20(41)10-33-22(43)12-35-23(44)13-34-21(42)11-32-19(40)9-28/h14-17H,3-13,28-29H2,1-2H3,(H2,30,45)(H,31,41)(H,32,40)(H,33,43)(H,34,42)(H,35,44)(H,36,47)(H,37,39)(H,38,46)(H,48,49)/t14-,15+,16+,17-/m0/s1" K5T InChIKey InChI 1.03 HUYIRRKHPBSVEV-HZMVEIRTSA-N K5T SMILES_CANONICAL CACTVS 3.385 "C[C@H](N)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@H](C)C(O)=O)C(N)=O" K5T SMILES CACTVS 3.385 "C[CH](N)C(=O)N[CH](CCC(=O)N[CH](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)C(=O)N[CH](C)C(O)=O)C(N)=O" K5T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@H](C)C(=O)O)C(=O)N)N" K5T SMILES "OpenEye OEToolkits" 2.0.7 "CC(C(=O)NC(CCC(=O)NC(CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)C(=O)NC(C)C(=O)O)C(=O)N)N" # _pdbx_chem_comp_identifier.comp_id K5T _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~{R})-2-[[(2~{S})-2-[[(4~{R})-5-azanyl-4-[[(2~{S})-2-azanylpropanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-6-[2-[2-[2-[2-(2-azanylethanoylamino)ethanoylamino]ethanoylamino]ethanoylamino]ethanoylamino]hexanoyl]amino]propanoic 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 K5T "Create component" 2019-04-26 PDBE K5T "Initial release" 2019-10-16 RCSB ##