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 #