data_KQV # _chem_comp.id KQV _chem_comp.name "[(2-{[(5S,8S,10aR)-3-acetyl-8-({(2S)-5-amino-1-[(diphenylmethyl)amino]-1,5-dioxopentan-2-yl}carbamoyl)-6-oxodecahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl}-1H-indol-5-yl)(difluoro)methyl]phosphonic acid (non-preferred name)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C40 H44 F2 N7 O9 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-07 _chem_comp.pdbx_modified_date 2019-11-29 _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 835.789 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KQV _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 6NJS _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 KQV C1 C1 C 0 1 Y N N 10.802 47.499 -1.096 -5.712 -2.730 0.486 C1 KQV 1 KQV C2 C2 C 0 1 Y N N 10.333 48.773 -1.402 -4.835 -2.314 -0.473 C2 KQV 2 KQV C3 C3 C 0 1 Y N N 11.211 49.798 -1.750 -4.294 -1.023 -0.409 C3 KQV 3 KQV C4 C4 C 0 1 Y N N 12.588 49.516 -1.800 -4.661 -0.164 0.645 C4 KQV 4 KQV C5 C5 C 0 1 Y N N 12.317 51.695 -2.286 -3.215 0.923 -0.678 C5 KQV 5 KQV C6 C6 C 0 1 N N N 12.646 53.111 -2.581 -2.348 1.983 -1.214 C6 KQV 6 KQV C7 C7 C 0 1 N N S 11.687 55.409 -2.558 -1.406 4.216 -1.109 C7 KQV 7 KQV C8 C8 C 0 1 N N N 12.486 55.921 -1.328 0.009 4.082 -0.658 C8 KQV 8 KQV O1 O1 O 0 1 N N N 10.608 44.761 -2.518 -8.332 -5.470 -0.738 O1 KQV 9 KQV N1 N1 N 0 1 N N N 11.598 53.957 -2.606 -2.263 3.169 -0.579 N1 KQV 10 KQV N2 N2 N 0 1 N N N 13.229 57.192 -1.491 0.495 3.989 0.585 N2 KQV 11 KQV N N3 N 0 1 Y N N 13.249 50.688 -2.130 -3.989 1.021 0.462 N KQV 12 KQV C C9 C 0 1 N N N 9.749 46.491 -0.586 -6.293 -4.119 0.414 C KQV 13 KQV O O2 O 0 1 N N N 11.379 44.353 -0.173 -7.457 -3.509 -2.065 O KQV 14 KQV O8 O3 O 0 1 N N N 13.811 53.463 -2.779 -1.707 1.789 -2.229 O8 KQV 15 KQV C37 C10 C 0 1 Y N N 11.063 51.186 -2.066 -3.383 -0.309 -1.225 C37 KQV 16 KQV C38 C11 C 0 1 Y N N 13.084 48.242 -1.523 -5.558 -0.612 1.611 C38 KQV 17 KQV C39 C12 C 0 1 Y N N 12.176 47.246 -1.174 -6.071 -1.887 1.530 C39 KQV 18 KQV F1 F1 F 0 1 N N N 9.538 46.633 0.742 -6.607 -4.560 1.704 F1 KQV 19 KQV P P1 P 0 1 N N N 10.157 44.710 -1.040 -7.804 -4.094 -0.605 P KQV 20 KQV O2 O4 O 0 1 N N N 8.999 43.791 -0.809 -8.911 -3.161 0.098 O2 KQV 21 KQV F F2 F 0 1 N N N 8.517 46.810 -1.061 -5.357 -4.986 -0.160 F KQV 22 KQV C36 C13 C 0 1 N N N 10.401 56.290 -2.710 -1.969 5.621 -0.827 C36 KQV 23 KQV N6 N4 N 0 1 N N N 10.628 57.428 -3.707 -1.765 5.970 0.597 N6 KQV 24 KQV C34 C14 C 0 1 N N N 10.314 57.356 -5.032 -1.069 7.074 0.929 C34 KQV 25 KQV O6 O5 O 0 1 N N N 9.429 58.054 -5.506 -0.557 7.751 0.064 O6 KQV 26 KQV C35 C15 C 0 1 N N N 11.107 56.425 -5.902 -0.926 7.466 2.377 C35 KQV 27 KQV C33 C16 C 0 1 N N N 11.138 58.691 -3.155 -2.407 5.107 1.577 C33 KQV 28 KQV C32 C17 C 0 1 N N N 12.635 58.893 -3.270 -1.535 4.013 2.159 C32 KQV 29 KQV C31 C18 C 0 1 N N R 13.607 57.806 -2.784 -0.050 4.243 1.915 C31 KQV 30 KQV O7 O6 O 0 1 N N N 12.498 55.304 -0.276 0.844 4.098 -1.566 O7 KQV 31 KQV C30 C19 C 0 1 N N N 15.037 58.275 -2.512 0.706 3.256 2.834 C30 KQV 32 KQV C29 C20 C 0 1 N N N 15.040 58.605 -1.013 2.134 3.447 2.307 C29 KQV 33 KQV C9 C21 C 0 1 N N S 14.166 57.505 -0.409 1.908 3.568 0.796 C9 KQV 34 KQV C10 C22 C 0 1 N N N 13.462 57.974 0.861 2.147 2.219 0.161 C10 KQV 35 KQV O5 O7 O 0 1 N N N 12.390 58.574 0.806 1.243 1.651 -0.414 O5 KQV 36 KQV N3 N5 N 0 1 N N N 14.083 57.663 2.005 3.365 1.647 0.234 N3 KQV 37 KQV C11 C23 C 0 1 N N S 13.512 57.910 3.319 3.598 0.338 -0.382 C11 KQV 38 KQV C12 C24 C 0 1 N N N 14.180 57.026 4.375 3.934 0.524 -1.863 C12 KQV 39 KQV C13 C25 C 0 1 N N N 13.836 55.539 4.234 2.722 1.105 -2.593 C13 KQV 40 KQV C14 C26 C 0 1 N N N 14.565 54.625 5.193 3.054 1.288 -4.051 C14 KQV 41 KQV O3 O8 O 0 1 N N N 15.265 55.077 6.103 4.152 0.983 -4.466 O3 KQV 42 KQV N4 N6 N 0 1 N N N 14.413 53.326 4.985 2.130 1.790 -4.895 N4 KQV 43 KQV C15 C27 C 0 1 N N N 13.576 59.382 3.730 4.746 -0.347 0.312 C15 KQV 44 KQV O4 O9 O 0 1 N N N 12.802 59.814 4.583 5.315 0.204 1.231 O4 KQV 45 KQV N5 N7 N 0 1 N N N 14.511 60.137 3.131 5.141 -1.572 -0.088 N5 KQV 46 KQV C16 C28 C 0 1 N N N 14.778 61.526 3.530 6.258 -2.238 0.587 C16 KQV 47 KQV C23 C29 C 0 1 Y N N 16.112 61.706 4.248 5.748 -2.960 1.808 C23 KQV 48 KQV C28 C30 C 0 1 Y N N 16.908 60.611 4.569 6.486 -2.946 2.977 C28 KQV 49 KQV C27 C31 C 0 1 Y N N 18.082 60.777 5.290 6.019 -3.608 4.097 C27 KQV 50 KQV C26 C32 C 0 1 Y N N 18.478 62.038 5.695 4.813 -4.283 4.048 C26 KQV 51 KQV C25 C33 C 0 1 Y N N 17.703 63.135 5.370 4.075 -4.296 2.880 C25 KQV 52 KQV C24 C34 C 0 1 Y N N 16.530 62.971 4.648 4.541 -3.630 1.761 C24 KQV 53 KQV C17 C35 C 0 1 Y N N 14.550 62.520 2.398 6.894 -3.229 -0.353 C17 KQV 54 KQV C22 C36 C 0 1 Y N N 13.518 63.448 2.477 8.269 -3.366 -0.386 C22 KQV 55 KQV C21 C37 C 0 1 Y N N 13.349 64.406 1.487 8.853 -4.274 -1.249 C21 KQV 56 KQV C20 C38 C 0 1 Y N N 14.207 64.444 0.404 8.062 -5.046 -2.078 C20 KQV 57 KQV C19 C39 C 0 1 Y N N 15.233 63.522 0.311 6.687 -4.910 -2.045 C19 KQV 58 KQV C18 C40 C 0 1 Y N N 15.401 62.562 1.299 6.102 -4.005 -1.178 C18 KQV 59 KQV H1 H1 H 0 1 N N N 9.272 48.971 -1.369 -4.558 -2.978 -1.278 H1 KQV 60 KQV H2 H2 H 0 1 N N N 12.309 55.689 -3.421 -1.404 4.103 -2.215 H2 KQV 61 KQV H3 H3 H 0 1 N N N 10.684 53.555 -2.662 -2.774 3.324 0.231 H3 KQV 62 KQV H4 H4 H 0 1 N N N 14.238 50.788 -2.238 -4.050 1.799 1.038 H4 KQV 63 KQV H5 H5 H 0 1 N N N 12.141 44.242 -0.729 -8.217 -3.467 -2.662 H5 KQV 64 KQV H6 H6 H 0 1 N N N 10.133 51.733 -2.121 -2.906 -0.678 -2.121 H6 KQV 65 KQV H7 H7 H 0 1 N N N 14.142 48.034 -1.578 -5.846 0.038 2.424 H7 KQV 66 KQV H8 H8 H 0 1 N N N 12.541 46.253 -0.958 -6.767 -2.231 2.280 H8 KQV 67 KQV H9 H9 H 0 1 N N N 8.741 43.393 -1.632 -8.632 -2.242 0.218 H9 KQV 68 KQV H10 H10 H 0 1 N N N 10.140 56.717 -1.730 -1.448 6.351 -1.437 H10 KQV 69 KQV H11 H11 H 0 1 N N N 9.574 55.659 -3.067 -3.033 5.634 -1.034 H11 KQV 70 KQV H12 H12 H 0 1 N N N 10.754 56.503 -6.941 -0.426 6.666 2.923 H12 KQV 71 KQV H13 H13 H 0 1 N N N 12.172 56.697 -5.855 -0.334 8.379 2.449 H13 KQV 72 KQV H14 H14 H 0 1 N N N 10.977 55.392 -5.547 -1.913 7.639 2.806 H14 KQV 73 KQV H15 H15 H 0 1 N N N 10.642 59.518 -3.685 -2.743 5.743 2.406 H15 KQV 74 KQV H16 H16 H 0 1 N N N 10.872 58.727 -2.088 -3.296 4.663 1.134 H16 KQV 75 KQV H17 H17 H 0 1 N N N 12.850 59.055 -4.336 -1.704 3.984 3.246 H17 KQV 76 KQV H18 H18 H 0 1 N N N 12.874 59.806 -2.705 -1.830 3.042 1.766 H18 KQV 77 KQV H19 H19 H 0 1 N N N 13.646 57.018 -3.551 0.225 5.257 2.229 H19 KQV 78 KQV H20 H20 H 0 1 N N N 15.760 57.477 -2.738 0.627 3.558 3.875 H20 KQV 79 KQV H21 H21 H 0 1 N N N 15.276 59.167 -3.109 0.359 2.238 2.681 H21 KQV 80 KQV H22 H22 H 0 1 N N N 16.060 58.567 -0.603 2.570 4.360 2.703 H22 KQV 81 KQV H23 H23 H 0 1 N N N 14.607 59.599 -0.827 2.749 2.581 2.536 H23 KQV 82 KQV H24 H24 H 0 1 N N N 14.789 56.628 -0.179 2.583 4.307 0.374 H24 KQV 83 KQV H25 H25 H 0 1 N N N 14.987 57.239 1.953 4.088 2.102 0.694 H25 KQV 84 KQV H26 H26 H 0 1 N N N 12.449 57.629 3.287 2.699 -0.272 -0.287 H26 KQV 85 KQV H27 H27 H 0 1 N N N 15.270 57.141 4.286 4.779 1.206 -1.961 H27 KQV 86 KQV H28 H28 H 0 1 N N N 13.855 57.366 5.370 4.194 -0.440 -2.300 H28 KQV 87 KQV H29 H29 H 0 1 N N N 12.756 55.420 4.403 1.878 0.423 -2.495 H29 KQV 88 KQV H30 H30 H 0 1 N N N 14.083 55.226 3.209 2.463 2.069 -2.155 H30 KQV 89 KQV H31 H31 H 0 1 N N N 14.876 52.667 5.578 1.252 2.034 -4.563 H31 KQV 90 KQV H32 H32 H 0 1 N N N 13.836 53.004 4.235 2.344 1.908 -5.834 H32 KQV 91 KQV H33 H33 H 0 1 N N N 15.046 59.739 2.385 4.687 -2.012 -0.822 H33 KQV 92 KQV H34 H34 H 0 1 N N N 14.014 61.770 4.283 6.997 -1.495 0.887 H34 KQV 93 KQV H35 H35 H 0 1 N N N 16.609 59.622 4.254 7.428 -2.419 3.015 H35 KQV 94 KQV H36 H36 H 0 1 N N N 18.689 59.918 5.536 6.596 -3.599 5.010 H36 KQV 95 KQV H37 H37 H 0 1 N N N 19.388 62.165 6.262 4.449 -4.801 4.923 H37 KQV 96 KQV H38 H38 H 0 1 N N N 18.011 64.123 5.679 3.134 -4.823 2.841 H38 KQV 97 KQV H39 H39 H 0 1 N N N 15.934 63.835 4.394 3.962 -3.636 0.849 H39 KQV 98 KQV H40 H40 H 0 1 N N N 12.840 63.423 3.318 8.888 -2.762 0.262 H40 KQV 99 KQV H41 H41 H 0 1 N N N 12.545 65.123 1.563 9.928 -4.381 -1.275 H41 KQV 100 KQV H42 H42 H 0 1 N N N 14.077 65.190 -0.366 8.518 -5.756 -2.753 H42 KQV 101 KQV H43 H43 H 0 1 N N N 15.906 63.549 -0.533 6.068 -5.513 -2.694 H43 KQV 102 KQV H44 H44 H 0 1 N N N 16.200 61.841 1.214 5.028 -3.899 -1.152 H44 KQV 103 # # 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 KQV C35 C34 SING N N 1 KQV O6 C34 DOUB N N 2 KQV C34 N6 SING N N 3 KQV N6 C33 SING N N 4 KQV N6 C36 SING N N 5 KQV C32 C33 SING N N 6 KQV C32 C31 SING N N 7 KQV C31 C30 SING N N 8 KQV C31 N2 SING N N 9 KQV O8 C6 DOUB N N 10 KQV C36 C7 SING N N 11 KQV N1 C6 SING N N 12 KQV N1 C7 SING N N 13 KQV C6 C5 SING N N 14 KQV C7 C8 SING N N 15 KQV O1 P DOUB N N 16 KQV C30 C29 SING N N 17 KQV C5 N SING Y N 18 KQV C5 C37 DOUB Y N 19 KQV N C4 SING Y N 20 KQV C37 C3 SING Y N 21 KQV C4 C3 DOUB Y N 22 KQV C4 C38 SING Y N 23 KQV C3 C2 SING Y N 24 KQV C38 C39 DOUB Y N 25 KQV N2 C8 SING N N 26 KQV N2 C9 SING N N 27 KQV C2 C1 DOUB Y N 28 KQV C8 O7 DOUB N N 29 KQV C39 C1 SING Y N 30 KQV C1 C SING N N 31 KQV F C SING N N 32 KQV P O2 SING N N 33 KQV P C SING N N 34 KQV P O SING N N 35 KQV C29 C9 SING N N 36 KQV C F1 SING N N 37 KQV C9 C10 SING N N 38 KQV C19 C20 DOUB Y N 39 KQV C19 C18 SING Y N 40 KQV C20 C21 SING Y N 41 KQV O5 C10 DOUB N N 42 KQV C10 N3 SING N N 43 KQV C18 C17 DOUB Y N 44 KQV C21 C22 DOUB Y N 45 KQV N3 C11 SING N N 46 KQV C17 C22 SING Y N 47 KQV C17 C16 SING N N 48 KQV N5 C16 SING N N 49 KQV N5 C15 SING N N 50 KQV C11 C15 SING N N 51 KQV C11 C12 SING N N 52 KQV C16 C23 SING N N 53 KQV C15 O4 DOUB N N 54 KQV C13 C12 SING N N 55 KQV C13 C14 SING N N 56 KQV C23 C28 DOUB Y N 57 KQV C23 C24 SING Y N 58 KQV C28 C27 SING Y N 59 KQV C24 C25 DOUB Y N 60 KQV N4 C14 SING N N 61 KQV C14 O3 DOUB N N 62 KQV C27 C26 DOUB Y N 63 KQV C25 C26 SING Y N 64 KQV C2 H1 SING N N 65 KQV C7 H2 SING N N 66 KQV N1 H3 SING N N 67 KQV N H4 SING N N 68 KQV O H5 SING N N 69 KQV C37 H6 SING N N 70 KQV C38 H7 SING N N 71 KQV C39 H8 SING N N 72 KQV O2 H9 SING N N 73 KQV C36 H10 SING N N 74 KQV C36 H11 SING N N 75 KQV C35 H12 SING N N 76 KQV C35 H13 SING N N 77 KQV C35 H14 SING N N 78 KQV C33 H15 SING N N 79 KQV C33 H16 SING N N 80 KQV C32 H17 SING N N 81 KQV C32 H18 SING N N 82 KQV C31 H19 SING N N 83 KQV C30 H20 SING N N 84 KQV C30 H21 SING N N 85 KQV C29 H22 SING N N 86 KQV C29 H23 SING N N 87 KQV C9 H24 SING N N 88 KQV N3 H25 SING N N 89 KQV C11 H26 SING N N 90 KQV C12 H27 SING N N 91 KQV C12 H28 SING N N 92 KQV C13 H29 SING N N 93 KQV C13 H30 SING N N 94 KQV N4 H31 SING N N 95 KQV N4 H32 SING N N 96 KQV N5 H33 SING N N 97 KQV C16 H34 SING N N 98 KQV C28 H35 SING N N 99 KQV C27 H36 SING N N 100 KQV C26 H37 SING N N 101 KQV C25 H38 SING N N 102 KQV C24 H39 SING N N 103 KQV C22 H40 SING N N 104 KQV C21 H41 SING N N 105 KQV C20 H42 SING N N 106 KQV C19 H43 SING N N 107 KQV C18 H44 SING N N 108 # # 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 KQV SMILES ACDLabs 12.01 "c1(C(F)(P(=O)(O)O)F)cc2c(cc1)nc(c2)C(NC4C(=O)N3C(CCC3CCN(C4)C(=O)C)C(NC(C(=O)NC(c5ccccc5)c6ccccc6)CCC(=O)N)=O)=O" KQV InChI InChI 1.03 "InChI=1S/C40H44F2N7O9P/c1-23(50)48-19-18-28-13-16-33(38(54)45-30(15-17-34(43)51)36(52)47-35(24-8-4-2-5-9-24)25-10-6-3-7-11-25)49(28)39(55)32(22-48)46-37(53)31-21-26-20-27(12-14-29(26)44-31)40(41,42)59(56,57)58/h2-12,14,20-21,28,30,32-33,35,44H,13,15-19,22H2,1H3,(H2,43,51)(H,45,54)(H,46,53)(H,47,52)(H2,56,57,58)/t28-,30+,32+,33+/m1/s1" KQV InChIKey InChI 1.03 HBICZHLVBCLHSV-VUCLUUCHSA-N KQV SMILES_CANONICAL CACTVS 3.385 "CC(=O)N1CC[C@H]2CC[C@H](N2C(=O)[C@H](C1)NC(=O)c3[nH]c4ccc(cc4c3)C(F)(F)[P](O)(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c5ccccc5)c6ccccc6" KQV SMILES CACTVS 3.385 "CC(=O)N1CC[CH]2CC[CH](N2C(=O)[CH](C1)NC(=O)c3[nH]c4ccc(cc4c3)C(F)(F)[P](O)(O)=O)C(=O)N[CH](CCC(N)=O)C(=O)NC(c5ccccc5)c6ccccc6" KQV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)N1CC[C@H]2CC[C@H](N2C(=O)[C@H](C1)NC(=O)c3cc4cc(ccc4[nH]3)C(F)(F)P(=O)(O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)NC(c5ccccc5)c6ccccc6" KQV SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)N1CCC2CCC(N2C(=O)C(C1)NC(=O)c3cc4cc(ccc4[nH]3)C(F)(F)P(=O)(O)O)C(=O)NC(CCC(=O)N)C(=O)NC(c5ccccc5)c6ccccc6" # # 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 KQV "SYSTEMATIC NAME" ACDLabs 12.01 "[(2-{[(5S,8S,10aR)-3-acetyl-8-({(2S)-5-amino-1-[(diphenylmethyl)amino]-1,5-dioxopentan-2-yl}carbamoyl)-6-oxodecahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl}-1H-indol-5-yl)(difluoro)methyl]phosphonic acid (non-preferred name)" KQV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[[2-[[(5~{S},8~{S},10~{a}~{R})-8-[[(2~{S})-5-azanyl-1-[(diphenylmethyl)amino]-1,5-bis(oxidanylidene)pentan-2-yl]carbamoyl]-3-ethanoyl-6-oxidanylidene-1,2,4,5,8,9,10,10~{a}-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1~{H}-indol-5-yl]-bis(fluoranyl)methyl]phosphonic 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 KQV "Create component" 2019-01-07 RCSB KQV "Initial release" 2019-12-04 RCSB ##