data_6KF
# 
_chem_comp.id                                    6KF 
_chem_comp.name                                  "(2S)-2-azido-N-[(2S)-3-(biphenyl-4-yl)-1-{[(2S)-1-{[(2S,3S,4R)-3,5-dihydroxy-4-methylpentan-2-yl]amino}-1-oxo-3-phenylpropan-2-yl]amino}-1-oxopropan-2-yl]-3-phenylpropanamide (non-preferred name)" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C39 H44 N6 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-04-22 
_chem_comp.pdbx_modified_date                    2016-07-29 
_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                        676.804 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6KF 
_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        5JHR 
_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 
6KF N1  N1  N 0  1 N N N 10.334 -137.508 23.938 2.426   3.498  1.233  N1  6KF 1  
6KF N3  N2  N -1 1 N N N 9.290  -139.597 23.804 3.715   5.331  1.054  N3  6KF 2  
6KF C4  C1  C 0  1 N N N 12.563 -136.937 22.896 3.990   1.763  0.510  C4  6KF 3  
6KF C5  C2  C 0  1 Y N N 12.935 -136.811 24.254 5.050   2.768  0.138  C5  6KF 4  
6KF C6  C3  C 0  1 Y N N 12.831 -137.899 25.134 5.520   2.828  -1.161 C6  6KF 5  
6KF C7  C4  C 0  1 Y N N 13.208 -137.773 26.473 6.493   3.749  -1.501 C7  6KF 6  
6KF C8  C5  C 0  1 Y N N 13.710 -136.560 26.943 6.995   4.611  -0.544 C8  6KF 7  
6KF C10 C6  C 0  1 Y N N 13.450 -135.599 24.733 5.548   3.633  1.094  C10 6KF 8  
6KF C13 C7  C 0  1 Y N N 6.066  -136.104 19.850 3.112   -1.654 0.992  C13 6KF 9  
6KF C15 C8  C 0  1 Y N N 7.075  -138.067 20.798 1.774   -3.462 0.158  C15 6KF 10 
6KF C17 C9  C 0  1 Y N N 14.706 -138.508 19.645 -2.328  4.223  -1.009 C17 6KF 11 
6KF C20 C10 C 0  1 Y N N 14.917 -138.136 16.897 -1.939  1.718  -2.113 C20 6KF 12 
6KF C21 C11 C 0  1 Y N N 13.819 -138.828 17.415 -3.025  1.949  -1.288 C21 6KF 13 
6KF C22 C12 C 0  1 Y N N 13.720 -139.008 18.797 -3.219  3.202  -0.737 C22 6KF 14 
6KF C24 C13 C 0  1 Y N N 3.348  -138.554 22.957 6.653   -3.841 0.068  C24 6KF 15 
6KF C26 C14 C 0  1 Y N N 1.868  -137.447 24.523 7.698   -5.810 -0.805 C26 6KF 16 
6KF C28 C15 C 0  1 Y N N 3.470  -136.177 23.257 5.308   -5.657 -0.770 C28 6KF 17 
6KF C25 C16 C 0  1 Y N N 2.322  -138.609 23.902 7.795   -4.555 -0.233 C25 6KF 18 
6KF C27 C17 C 0  1 Y N N 2.445  -136.226 24.198 6.457   -6.358 -1.078 C27 6KF 19 
6KF C23 C18 C 0  1 Y N N 3.929  -137.330 22.622 5.400   -4.390 -0.199 C23 6KF 20 
6KF C11 C19 C 0  1 Y N N 4.974  -137.235 21.694 4.169   -3.627 0.124  C11 6KF 21 
6KF C16 C20 C 0  1 Y N N 6.023  -138.160 21.711 2.916   -4.176 -0.143 C16 6KF 22 
6KF C12 C21 C 0  1 Y N N 5.011  -136.200 20.756 4.261   -2.359 0.694  C12 6KF 23 
6KF C14 C22 C 0  1 Y N N 7.111  -137.026 19.856 1.871   -2.204 0.725  C14 6KF 24 
6KF C29 C23 C 0  1 N N N 8.106  -136.834 18.905 0.621   -1.429 1.052  C29 6KF 25 
6KF C30 C24 C 0  1 N N S 9.440  -137.483 19.332 0.219   -0.576 -0.152 C30 6KF 26 
6KF N31 N3  N 0  1 N N N 9.885  -136.954 20.630 1.249   0.436  -0.399 N31 6KF 27 
6KF C32 C25 C 0  1 N N N 10.674 -137.665 21.453 1.547   1.340  0.555  C32 6KF 28 
6KF O33 O1  O 0  1 N N N 11.112 -138.790 21.202 0.963   1.315  1.618  O33 6KF 29 
6KF C34 C26 C 0  1 N N S 11.040 -136.934 22.761 2.606   2.382  0.302  C34 6KF 30 
6KF N2  N4  N 1  1 N N N 9.792  -138.572 23.869 3.070   4.415  1.144  N2  6KF 31 
6KF C9  C27 C 0  1 Y N N 13.830 -135.477 26.070 6.524   4.551  0.754  C9  6KF 32 
6KF C35 C28 C 0  1 N N N 10.516 -137.184 18.281 -1.096  0.103  0.129  C35 6KF 33 
6KF O36 O2  O 0  1 N N N 11.016 -136.061 18.193 -1.116  1.263  0.482  O36 6KF 34 
6KF N37 N5  N 0  1 N N N 10.853 -138.243 17.519 -2.250  -0.579 -0.011 N37 6KF 35 
6KF C38 C29 C 0  1 N N S 11.844 -138.175 16.431 -3.529  0.082  0.263  C38 6KF 36 
6KF C39 C30 C 0  1 N N N 12.826 -139.322 16.554 -3.992  0.834  -0.986 C39 6KF 37 
6KF C19 C31 C 0  1 Y N N 15.903 -137.637 17.746 -1.051  2.741  -2.390 C19 6KF 38 
6KF C18 C32 C 0  1 Y N N 15.798 -137.824 19.121 -1.246  3.993  -1.838 C18 6KF 39 
6KF C40 C33 C 0  1 N N N 11.077 -138.248 15.107 -4.559  -0.953 0.636  C40 6KF 40 
6KF O41 O3  O 0  1 N N N 9.901  -138.612 15.086 -4.255  -2.127 0.670  O41 6KF 41 
6KF N42 N6  N 0  1 N N N 11.772 -137.875 14.018 -5.818  -0.575 0.933  N42 6KF 42 
6KF C43 C34 C 0  1 N N S 11.133 -137.801 12.690 -6.819  -1.581 1.296  C43 6KF 43 
6KF C44 C35 C 0  1 N N N 10.928 -136.289 12.439 -6.727  -1.874 2.795  C44 6KF 44 
6KF C45 C36 C 0  1 N N S 11.933 -138.505 11.546 -8.217  -1.052 0.965  C45 6KF 45 
6KF O46 O4  O 0  1 N N N 13.342 -138.308 11.768 -8.479  0.119  1.740  O46 6KF 46 
6KF C47 C37 C 0  1 N N R 11.593 -140.110 11.280 -8.291  -0.706 -0.524 C47 6KF 47 
6KF C48 C38 C 0  1 N N N 10.262 -140.545 11.963 -9.655  -0.087 -0.836 C48 6KF 48 
6KF C49 C39 C 0  1 N N N 12.711 -140.987 11.876 -8.107  -1.979 -1.353 C49 6KF 49 
6KF O50 O5  O 0  1 N N N 12.750 -140.727 13.284 -8.061  -1.641 -2.741 O50 6KF 50 
6KF H2  H2  H 0  1 N N N 12.961 -137.882 22.497 4.090   0.879  -0.120 H2  6KF 51 
6KF H3  H3  H 0  1 N N N 12.980 -136.094 22.326 4.108   1.480  1.556  H3  6KF 52 
6KF H4  H4  H 0  1 N N N 12.455 -138.845 24.772 5.128   2.155  -1.909 H4  6KF 53 
6KF H5  H5  H 0  1 N N N 13.111 -138.614 27.143 6.861   3.796  -2.516 H5  6KF 54 
6KF H6  H6  H 0  1 N N N 14.005 -136.459 27.977 7.755   5.330  -0.810 H6  6KF 55 
6KF H7  H7  H 0  1 N N N 13.553 -134.757 24.065 5.177   3.589  2.108  H7  6KF 56 
6KF H8  H8  H 0  1 N N N 6.074  -135.300 19.129 3.182   -0.673 1.438  H8  6KF 57 
6KF H9  H9  H 0  1 N N N 7.867  -138.801 20.816 0.803   -3.886 -0.049 H9  6KF 58 
6KF H10 H10 H 0  1 N N N 14.622 -138.652 20.712 -2.480  5.202  -0.578 H10 6KF 59 
6KF H11 H11 H 0  1 N N N 15.002 -137.987 15.831 -1.787  0.739  -2.543 H11 6KF 60 
6KF H12 H12 H 0  1 N N N 12.874 -139.538 19.210 -4.067  3.383  -0.093 H12 6KF 61 
6KF H13 H13 H 0  1 N N N 3.693  -139.461 22.484 6.730   -2.860 0.515  H13 6KF 62 
6KF H14 H14 H 0  1 N N N 1.073  -137.495 25.252 8.594   -6.365 -1.039 H14 6KF 63 
6KF H15 H15 H 0  1 N N N 3.919  -135.225 23.014 4.340   -6.086 -0.983 H15 6KF 64 
6KF H16 H16 H 0  1 N N N 1.876  -139.560 24.154 8.766   -4.132 -0.023 H16 6KF 65 
6KF H17 H17 H 0  1 N N N 2.100  -135.319 24.673 6.387   -7.335 -1.533 H17 6KF 66 
6KF H18 H18 H 0  1 N N N 6.019  -138.957 22.440 2.839   -5.158 -0.585 H18 6KF 67 
6KF H19 H19 H 0  1 N N N 4.216  -135.469 20.733 5.229   -1.929 0.903  H19 6KF 68 
6KF H20 H20 H 0  1 N N N 8.263  -135.754 18.767 -0.185  -2.124 1.291  H20 6KF 69 
6KF H21 H21 H 0  1 N N N 7.781  -137.281 17.954 0.808   -0.783 1.909  H21 6KF 70 
6KF H22 H22 H 0  1 N N N 9.300  -138.572 19.401 0.118   -1.213 -1.031 H22 6KF 71 
6KF H23 H23 H 0  1 N N N 9.592  -136.039 20.908 1.716   0.456  -1.249 H23 6KF 72 
6KF H24 H24 H 0  1 N N N 10.720 -135.887 22.651 2.520   2.746  -0.722 H24 6KF 73 
6KF H25 H25 H 0  1 N N N 14.220 -134.537 26.432 6.913   5.227  1.502  H25 6KF 74 
6KF H26 H26 H 0  1 N N N 10.408 -139.120 17.701 -2.234  -1.507 -0.294 H26 6KF 75 
6KF H27 H27 H 0  1 N N N 12.390 -137.221 16.480 -3.406  0.785  1.086  H27 6KF 76 
6KF H28 H28 H 0  1 N N N 12.339 -140.209 16.986 -4.984  1.251  -0.812 H28 6KF 77 
6KF H29 H29 H 0  1 N N N 13.252 -139.579 15.573 -4.030  0.147  -1.831 H29 6KF 78 
6KF H30 H30 H 0  1 N N N 16.749 -137.105 17.337 -0.204  2.560  -3.034 H30 6KF 79 
6KF H31 H31 H 0  1 N N N 16.562 -137.439 19.780 -0.552  4.792  -2.054 H31 6KF 80 
6KF H32 H32 H 0  1 N N N 12.740 -137.643 14.110 -6.061  0.364  0.905  H32 6KF 81 
6KF H33 H33 H 0  1 N N N 10.141 -138.273 12.746 -6.634  -2.496 0.734  H33 6KF 82 
6KF H34 H34 H 0  1 N N N 10.361 -135.852 13.274 -6.912  -0.958 3.356  H34 6KF 83 
6KF H35 H35 H 0  1 N N N 11.907 -135.794 12.362 -7.472  -2.622 3.065  H35 6KF 84 
6KF H36 H36 H 0  1 N N N 10.370 -136.145 11.502 -5.732  -2.250 3.031  H36 6KF 85 
6KF H37 H37 H 0  1 N N N 11.662 -137.989 10.613 -8.958  -1.816 1.198  H37 6KF 86 
6KF H38 H38 H 0  1 N N N 13.514 -137.386 11.918 -7.856  0.842  1.583  H38 6KF 87 
6KF H39 H39 H 0  1 N N N 11.525 -140.276 10.195 -7.504  0.006  -0.771 H39 6KF 88 
6KF H40 H40 H 0  1 N N N 10.077 -141.610 11.762 -10.438 -0.825 -0.659 H40 6KF 89 
6KF H41 H41 H 0  1 N N N 10.338 -140.385 13.049 -9.818  0.776  -0.191 H41 6KF 90 
6KF H42 H42 H 0  1 N N N 9.431  -139.946 11.561 -9.681  0.228  -1.879 H42 6KF 91 
6KF H43 H43 H 0  1 N N N 12.493 -142.050 11.695 -7.176  -2.468 -1.067 H43 6KF 92 
6KF H44 H44 H 0  1 N N N 13.677 -140.728 11.418 -8.943  -2.655 -1.172 H44 6KF 93 
6KF H45 H45 H 0  1 N N N 13.431 -141.254 13.685 -7.945  -2.401 -3.327 H45 6KF 94 
# 
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 
6KF C47 C45 SING N N 1  
6KF C47 C49 SING N N 2  
6KF C47 C48 SING N N 3  
6KF C45 O46 SING N N 4  
6KF C45 C43 SING N N 5  
6KF C49 O50 SING N N 6  
6KF C44 C43 SING N N 7  
6KF C43 N42 SING N N 8  
6KF N42 C40 SING N N 9  
6KF O41 C40 DOUB N N 10 
6KF C40 C38 SING N N 11 
6KF C38 C39 SING N N 12 
6KF C38 N37 SING N N 13 
6KF C39 C21 SING N N 14 
6KF C20 C21 DOUB Y N 15 
6KF C20 C19 SING Y N 16 
6KF C21 C22 SING Y N 17 
6KF N37 C35 SING N N 18 
6KF C19 C18 DOUB Y N 19 
6KF O36 C35 DOUB N N 20 
6KF C35 C30 SING N N 21 
6KF C22 C17 DOUB Y N 22 
6KF C29 C30 SING N N 23 
6KF C29 C14 SING N N 24 
6KF C18 C17 SING Y N 25 
6KF C30 N31 SING N N 26 
6KF C13 C14 DOUB Y N 27 
6KF C13 C12 SING Y N 28 
6KF C14 C15 SING Y N 29 
6KF N31 C32 SING N N 30 
6KF C12 C11 DOUB Y N 31 
6KF C15 C16 DOUB Y N 32 
6KF O33 C32 DOUB N N 33 
6KF C32 C34 SING N N 34 
6KF C11 C16 SING Y N 35 
6KF C11 C23 SING N N 36 
6KF C23 C24 DOUB Y N 37 
6KF C23 C28 SING Y N 38 
6KF C34 C4  SING N N 39 
6KF C34 N1  SING N N 40 
6KF C4  C5  SING N N 41 
6KF C24 C25 SING Y N 42 
6KF C28 C27 DOUB Y N 43 
6KF N3  N2  DOUB N N 44 
6KF N2  N1  DOUB N N 45 
6KF C25 C26 DOUB Y N 46 
6KF C27 C26 SING Y N 47 
6KF C5  C10 DOUB Y N 48 
6KF C5  C6  SING Y N 49 
6KF C10 C9  SING Y N 50 
6KF C6  C7  DOUB Y N 51 
6KF C9  C8  DOUB Y N 52 
6KF C7  C8  SING Y N 53 
6KF C4  H2  SING N N 54 
6KF C4  H3  SING N N 55 
6KF C6  H4  SING N N 56 
6KF C7  H5  SING N N 57 
6KF C8  H6  SING N N 58 
6KF C10 H7  SING N N 59 
6KF C13 H8  SING N N 60 
6KF C15 H9  SING N N 61 
6KF C17 H10 SING N N 62 
6KF C20 H11 SING N N 63 
6KF C22 H12 SING N N 64 
6KF C24 H13 SING N N 65 
6KF C26 H14 SING N N 66 
6KF C28 H15 SING N N 67 
6KF C25 H16 SING N N 68 
6KF C27 H17 SING N N 69 
6KF C16 H18 SING N N 70 
6KF C12 H19 SING N N 71 
6KF C29 H20 SING N N 72 
6KF C29 H21 SING N N 73 
6KF C30 H22 SING N N 74 
6KF N31 H23 SING N N 75 
6KF C34 H24 SING N N 76 
6KF C9  H25 SING N N 77 
6KF N37 H26 SING N N 78 
6KF C38 H27 SING N N 79 
6KF C39 H28 SING N N 80 
6KF C39 H29 SING N N 81 
6KF C19 H30 SING N N 82 
6KF C18 H31 SING N N 83 
6KF N42 H32 SING N N 84 
6KF C43 H33 SING N N 85 
6KF C44 H34 SING N N 86 
6KF C44 H35 SING N N 87 
6KF C44 H36 SING N N 88 
6KF C45 H37 SING N N 89 
6KF O46 H38 SING N N 90 
6KF C47 H39 SING N N 91 
6KF C48 H40 SING N N 92 
6KF C48 H41 SING N N 93 
6KF C48 H42 SING N N 94 
6KF C49 H43 SING N N 95 
6KF C49 H44 SING N N 96 
6KF O50 H45 SING N N 97 
# 
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 
6KF SMILES           ACDLabs              12.01 "N(C(Cc1ccccc1)C(NC(Cc3ccc(c2ccccc2)cc3)C(=O)NC(Cc4ccccc4)C(=O)NC(C)C(O)C(CO)C)=O)=[N+]=[N-]" 
6KF InChI            InChI                1.03  
;InChI=1S/C39H44N6O5/c1-26(25-46)36(47)27(2)41-37(48)33(22-28-12-6-3-7-13-28)42-38(49)34(23-30-18-20-32(21-19-30)31-16-10-5-11-17-31)43-39(50)35(44-45-40)24-29-14-8-4-9-15-29/h3-21,26-27,33-36,46-47H,22-25H2,1-2H3,(H,41,48)(H,42,49)(H,43,50)/t26-,27+,33+,34+,35+,36+/m1/s1
;
6KF InChIKey         InChI                1.03  CZFKLVIECPDWLQ-SQQYMZSVSA-N 
6KF SMILES_CANONICAL CACTVS               3.385 "C[C@H](CO)[C@H](O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccc(cc2)c3ccccc3)NC(=O)[C@H](Cc4ccccc4)N=[N+]=[N-]" 
6KF SMILES           CACTVS               3.385 "C[CH](CO)[CH](O)[CH](C)NC(=O)[CH](Cc1ccccc1)NC(=O)[CH](Cc2ccc(cc2)c3ccccc3)NC(=O)[CH](Cc4ccccc4)N=[N+]=[N-]" 
6KF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C[C@H](CO)[C@@H]([C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccc(cc2)c3ccccc3)NC(=O)[C@H](Cc4ccccc4)N=[N+]=[N-])O" 
6KF SMILES           "OpenEye OEToolkits" 2.0.4 "CC(CO)C(C(C)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc2ccc(cc2)c3ccccc3)NC(=O)C(Cc4ccccc4)N=[N+]=[N-])O" 
# 
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 
6KF "SYSTEMATIC NAME" ACDLabs              12.01 "(2S)-2-azido-N-[(2S)-3-(biphenyl-4-yl)-1-{[(2S)-1-{[(2S,3S,4R)-3,5-dihydroxy-4-methylpentan-2-yl]amino}-1-oxo-3-phenylpropan-2-yl]amino}-1-oxopropan-2-yl]-3-phenylpropanamide (non-preferred name)" 
6KF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-azido-3-phenyl-propanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-~{N}-[(2~{S},3~{S},4~{R})-4-methyl-3,5-bis(oxidanyl)pentan-2-yl]-3-phenyl-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 
6KF "Create component" 2016-04-22 EBI  
6KF "Initial release"  2016-08-03 RCSB 
# 
