PDBx/mmCIF: k5tDownload

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" 
# 
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 
K5T "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 
"(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 
#