data_8VC # _chem_comp.id 8VC _chem_comp.name "(4R)-3-[(2S,3S)-3-[2-[4-[2-(dimethylamino)ethyl-methyl-amino]-2,6-dimethyl-phenoxy]ethanoylamino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-N-[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C40 H53 N5 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-04 _chem_comp.pdbx_modified_date 2018-07-06 _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 731.944 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8VC _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 5YIB _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 8VC C10 C1 C 0 1 N N N 20.122 -25.324 -25.018 -1.711 -0.167 -0.113 C10 8VC 1 8VC C13 C2 C 0 1 N N S 17.807 -26.267 -24.399 0.612 0.118 -0.790 C13 8VC 2 8VC C16 C3 C 0 1 Y N N 16.692 -24.550 -27.020 -0.491 -2.721 0.463 C16 8VC 3 8VC C17 C4 C 0 1 Y N N 16.436 -23.297 -27.598 -1.048 -3.335 1.569 C17 8VC 4 8VC C18 C5 C 0 1 Y N N 15.648 -22.372 -26.923 -0.479 -3.161 2.817 C18 8VC 5 8VC C19 C6 C 0 1 Y N N 15.117 -22.685 -25.663 0.647 -2.372 2.959 C19 8VC 6 8VC C20 C7 C 0 1 Y N N 15.364 -23.925 -25.091 1.204 -1.757 1.853 C20 8VC 7 8VC C21 C8 C 0 1 N N S 18.000 -27.586 -23.582 1.315 0.847 -1.936 C21 8VC 8 8VC C22 C9 C 0 1 N N N 17.183 -27.466 -22.277 2.750 1.113 -1.559 C22 8VC 9 8VC C25 C10 C 0 1 N N N 19.145 -25.890 -20.823 1.985 2.619 0.251 C25 8VC 10 8VC C27 C11 C 0 1 N N N 17.997 -27.042 -18.803 4.480 3.234 1.051 C27 8VC 11 8VC C28 C12 C 0 1 N N R 16.875 -26.563 -19.914 4.400 2.237 -0.127 C28 8VC 12 8VC C01 C13 C 0 1 N N N 23.378 -27.779 -26.096 -4.921 -3.084 0.571 C01 8VC 13 8VC C02 C14 C 0 1 Y N N 23.473 -26.931 -27.377 -5.817 -1.872 0.552 C02 8VC 14 8VC C03 C15 C 0 1 Y N N 24.678 -26.959 -28.100 -7.185 -2.026 0.439 C03 8VC 15 8VC C04 C16 C 0 1 Y N N 24.816 -26.219 -29.271 -8.009 -0.909 0.422 C04 8VC 16 8VC C05 C17 C 0 1 Y N N 23.734 -25.422 -29.715 -7.458 0.362 0.519 C05 8VC 17 8VC C06 C18 C 0 1 Y N N 22.545 -25.380 -29.007 -6.090 0.514 0.632 C06 8VC 18 8VC C07 C19 C 0 1 Y N N 22.401 -26.147 -27.823 -5.267 -0.603 0.655 C07 8VC 19 8VC O08 O1 O 0 1 N N N 21.182 -26.089 -27.081 -3.921 -0.452 0.773 O08 8VC 20 8VC C09 C20 C 0 1 N N N 21.286 -25.148 -26.027 -3.174 -0.323 -0.439 C09 8VC 21 8VC O11 O2 O 0 1 N N N 20.162 -24.820 -23.954 -1.344 -0.166 1.043 O11 8VC 22 8VC N12 N1 N 0 1 N N N 18.941 -26.126 -25.398 -0.810 -0.034 -1.106 N12 8VC 23 8VC C14 C21 C 0 1 N N N 16.424 -26.241 -25.136 1.243 -1.263 -0.601 C14 8VC 24 8VC C15 C22 C 0 1 Y N N 16.158 -24.863 -25.772 0.635 -1.932 0.605 C15 8VC 25 8VC O23 O3 O 0 1 N N N 16.110 -27.947 -22.183 3.648 0.579 -2.175 O23 8VC 26 8VC N24 N2 N 0 1 N N N 17.680 -26.674 -21.146 3.035 1.942 -0.536 N24 8VC 27 8VC S26 S1 S 0 1 N N N 19.455 -26.283 -19.371 2.861 4.101 0.902 S26 8VC 28 8VC C29 C23 C 0 1 N N N 16.338 -25.135 -19.694 5.071 0.951 0.281 C29 8VC 29 8VC O30 O4 O 0 1 N N N 16.967 -24.158 -19.872 4.403 0.006 0.644 O30 8VC 30 8VC N31 N3 N 0 1 N N N 14.952 -25.072 -19.166 6.415 0.850 0.242 N31 8VC 31 8VC C32 C24 C 0 1 N N S 14.306 -23.790 -18.807 7.068 -0.400 0.639 C32 8VC 32 8VC C33 C25 C 0 1 N N R 13.301 -24.141 -17.710 8.510 -0.124 1.112 C33 8VC 33 8VC C34 C26 C 0 1 N N N 12.192 -23.130 -17.912 9.264 -1.380 0.628 C34 8VC 34 8VC C35 C27 C 0 1 Y N N 12.261 -22.769 -19.419 8.474 -1.883 -0.562 C35 8VC 35 8VC C36 C28 C 0 1 Y N N 11.313 -22.159 -20.264 8.831 -2.762 -1.570 C36 8VC 36 8VC C37 C29 C 0 1 Y N N 11.613 -21.955 -21.635 7.931 -3.077 -2.569 C37 8VC 37 8VC C38 C30 C 0 1 Y N N 12.867 -22.344 -22.156 6.668 -2.514 -2.562 C38 8VC 38 8VC C39 C31 C 0 1 Y N N 13.820 -22.961 -21.315 6.310 -1.637 -1.557 C39 8VC 39 8VC C40 C32 C 0 1 Y N N 13.496 -23.170 -19.949 7.212 -1.319 -0.555 C40 8VC 40 8VC O41 O5 O 0 1 N N N 12.800 -25.467 -17.896 9.032 1.053 0.492 O41 8VC 41 8VC C42 C33 C 0 1 N N N 17.591 -26.610 -17.386 4.588 2.499 2.388 C42 8VC 42 8VC C43 C34 C 0 1 N N N 18.075 -28.608 -18.940 5.644 4.209 0.867 C43 8VC 43 8VC O44 O6 O 0 1 N N N 17.750 -28.747 -24.311 1.274 0.036 -3.112 O44 8VC 44 8VC C45 C35 C 0 1 N N N 21.393 -24.492 -29.548 -5.492 1.893 0.737 C45 8VC 45 8VC N46 N4 N 0 1 N N N 26.108 -26.239 -30.017 -9.396 -1.064 0.307 N46 8VC 46 8VC C47 C36 C 0 1 N N N 26.703 -24.906 -30.380 -9.977 -2.405 0.204 C47 8VC 47 8VC C48 C37 C 0 1 N N N 26.787 -27.531 -30.307 -10.265 0.115 0.289 C48 8VC 48 8VC C49 C38 C 0 1 N N N 27.936 -27.468 -31.367 -10.455 0.586 -1.155 C49 8VC 49 8VC N50 N5 N 0 1 N N N 28.890 -28.586 -31.166 -11.328 1.768 -1.173 N50 8VC 50 8VC C51 C39 C 0 1 N N N 29.966 -28.167 -30.291 -10.680 2.910 -0.514 C51 8VC 51 8VC C52 C40 C 0 1 N N N 29.434 -29.155 -32.433 -11.726 2.108 -2.545 C52 8VC 52 8VC H1 H1 H 0 1 N N N 17.841 -25.419 -23.699 0.720 0.696 0.128 H1 8VC 53 8VC H2 H2 H 0 1 N N N 17.303 -25.271 -27.543 -0.933 -2.861 -0.512 H2 8VC 54 8VC H3 H3 H 0 1 N N N 16.850 -23.052 -28.565 -1.928 -3.951 1.459 H3 8VC 55 8VC H4 H4 H 0 1 N N N 15.444 -21.410 -27.370 -0.915 -3.640 3.681 H4 8VC 56 8VC H5 H5 H 0 1 N N N 14.515 -21.959 -25.137 1.092 -2.235 3.933 H5 8VC 57 8VC H6 H6 H 0 1 N N N 14.947 -24.168 -24.125 2.084 -1.141 1.963 H6 8VC 58 8VC H7 H7 H 0 1 N N N 19.057 -27.600 -23.279 0.809 1.793 -2.130 H7 8VC 59 8VC H8 H8 H 0 1 N N N 19.036 -24.800 -20.920 1.151 2.912 -0.388 H8 8VC 60 8VC H9 H9 H 0 1 N N N 19.936 -26.241 -21.502 1.640 1.984 1.067 H9 8VC 61 8VC H11 H11 H 0 1 N N N 16.045 -27.285 -19.915 4.938 2.655 -0.978 H11 8VC 62 8VC H12 H12 H 0 1 N N N 23.708 -27.181 -25.234 -4.626 -3.333 -0.448 H12 8VC 63 8VC H13 H13 H 0 1 N N N 22.336 -28.097 -25.943 -4.033 -2.870 1.165 H13 8VC 64 8VC H14 H14 H 0 1 N N N 24.021 -28.666 -26.195 -5.458 -3.926 1.009 H14 8VC 65 8VC H15 H15 H 0 1 N N N 25.503 -27.559 -27.745 -7.613 -3.015 0.363 H15 8VC 66 8VC H16 H16 H 0 1 N N N 23.837 -24.839 -30.618 -8.099 1.231 0.505 H16 8VC 67 8VC H17 H17 H 0 1 N N N 21.250 -24.131 -26.446 -3.520 0.553 -0.987 H17 8VC 68 8VC H18 H18 H 0 1 N N N 22.242 -25.296 -25.504 -3.317 -1.214 -1.050 H18 8VC 69 8VC H19 H19 H 0 1 N N N 18.890 -26.567 -26.294 -1.103 -0.039 -2.031 H19 8VC 70 8VC H20 H20 H 0 1 N N N 16.424 -27.007 -25.926 1.058 -1.871 -1.486 H20 8VC 71 8VC H21 H21 H 0 1 N N N 15.627 -26.462 -24.411 2.318 -1.155 -0.453 H21 8VC 72 8VC H23 H23 H 0 1 N N N 14.439 -25.922 -19.049 6.949 1.605 -0.048 H23 8VC 73 8VC H24 H24 H 0 1 N N N 15.046 -23.068 -18.430 6.497 -0.890 1.428 H24 8VC 74 8VC H25 H25 H 0 1 N N N 13.760 -24.015 -16.718 8.552 -0.042 2.198 H25 8VC 75 8VC H26 H26 H 0 1 N N N 11.215 -23.570 -17.662 10.279 -1.120 0.325 H26 8VC 76 8VC H27 H27 H 0 1 N N N 12.362 -22.238 -17.291 9.286 -2.136 1.413 H27 8VC 77 8VC H28 H28 H 0 1 N N N 10.358 -21.847 -19.868 9.818 -3.202 -1.576 H28 8VC 78 8VC H29 H29 H 0 1 N N N 10.879 -21.500 -22.284 8.212 -3.763 -3.354 H29 8VC 79 8VC H30 H30 H 0 1 N N N 13.097 -22.170 -23.197 5.963 -2.759 -3.343 H30 8VC 80 8VC H31 H31 H 0 1 N N N 14.779 -23.268 -21.705 5.324 -1.197 -1.553 H31 8VC 81 8VC H32 H32 H 0 1 N N N 12.178 -25.670 -17.208 9.937 1.269 0.757 H32 8VC 82 8VC H33 H33 H 0 1 N N N 18.355 -26.942 -16.668 5.487 1.882 2.391 H33 8VC 83 8VC H34 H34 H 0 1 N N N 17.503 -25.514 -17.348 4.643 3.225 3.199 H34 8VC 84 8VC H35 H35 H 0 1 N N N 16.623 -27.064 -17.127 3.712 1.865 2.526 H35 8VC 85 8VC H36 H36 H 0 1 N N N 18.810 -29.003 -18.223 5.506 4.771 -0.057 H36 8VC 86 8VC H37 H37 H 0 1 N N N 17.087 -29.044 -18.730 5.677 4.900 1.710 H37 8VC 87 8VC H38 H38 H 0 1 N N N 18.382 -28.872 -19.963 6.580 3.653 0.817 H38 8VC 88 8VC H39 H39 H 0 1 N N N 16.975 -29.176 -23.968 1.707 -0.823 -3.013 H39 8VC 89 8VC H40 H40 H 0 1 N N N 20.765 -25.082 -30.232 -5.427 2.182 1.786 H40 8VC 90 8VC H41 H41 H 0 1 N N N 20.781 -24.133 -28.707 -4.494 1.890 0.299 H41 8VC 91 8VC H42 H42 H 0 1 N N N 21.816 -23.632 -30.088 -6.121 2.604 0.202 H42 8VC 92 8VC H43 H43 H 0 1 N N N 27.647 -25.061 -30.923 -10.201 -2.781 1.202 H43 8VC 93 8VC H44 H44 H 0 1 N N N 25.999 -24.352 -31.019 -10.895 -2.359 -0.382 H44 8VC 94 8VC H45 H45 H 0 1 N N N 26.898 -24.330 -29.463 -9.267 -3.072 -0.285 H45 8VC 95 8VC H46 H46 H 0 1 N N N 27.215 -27.907 -29.366 -11.234 -0.142 0.717 H46 8VC 96 8VC H47 H47 H 0 1 N N N 26.028 -28.238 -30.673 -9.809 0.912 0.874 H47 8VC 97 8VC H48 H48 H 0 1 N N N 27.502 -27.539 -32.375 -9.487 0.843 -1.584 H48 8VC 98 8VC H49 H49 H 0 1 N N N 28.471 -26.512 -31.264 -10.912 -0.212 -1.740 H49 8VC 99 8VC H51 H51 H 0 1 N N N 30.668 -29.001 -30.147 -9.753 3.152 -1.034 H51 8VC 100 8VC H52 H52 H 0 1 N N N 30.496 -27.316 -30.743 -11.347 3.772 -0.542 H52 8VC 101 8VC H53 H53 H 0 1 N N N 29.551 -27.866 -29.318 -10.459 2.655 0.522 H53 8VC 102 8VC H54 H54 H 0 1 N N N 30.129 -29.974 -32.199 -12.264 1.269 -2.986 H54 8VC 103 8VC H55 H55 H 0 1 N N N 28.607 -29.541 -33.047 -12.371 2.986 -2.530 H55 8VC 104 8VC H56 H56 H 0 1 N N N 29.967 -28.369 -32.988 -10.837 2.320 -3.139 H56 8VC 105 # 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 8VC C10 C09 SING N N 1 8VC C10 O11 DOUB N N 2 8VC C10 N12 SING N N 3 8VC C13 C21 SING N N 4 8VC C13 N12 SING N N 5 8VC C13 C14 SING N N 6 8VC C16 C17 DOUB Y N 7 8VC C16 C15 SING Y N 8 8VC C17 C18 SING Y N 9 8VC C18 C19 DOUB Y N 10 8VC C19 C20 SING Y N 11 8VC C20 C15 DOUB Y N 12 8VC C21 C22 SING N N 13 8VC C21 O44 SING N N 14 8VC C22 O23 DOUB N N 15 8VC C22 N24 SING N N 16 8VC C25 S26 SING N N 17 8VC C27 C28 SING N N 18 8VC C27 S26 SING N N 19 8VC C27 C42 SING N N 20 8VC C27 C43 SING N N 21 8VC C28 N24 SING N N 22 8VC C28 C29 SING N N 23 8VC C01 C02 SING N N 24 8VC C02 C03 DOUB Y N 25 8VC C02 C07 SING Y N 26 8VC C03 C04 SING Y N 27 8VC C04 C05 DOUB Y N 28 8VC C04 N46 SING N N 29 8VC C05 C06 SING Y N 30 8VC C06 C07 DOUB Y N 31 8VC C06 C45 SING N N 32 8VC C07 O08 SING N N 33 8VC O08 C09 SING N N 34 8VC C14 C15 SING N N 35 8VC C29 O30 DOUB N N 36 8VC C29 N31 SING N N 37 8VC N31 C32 SING N N 38 8VC C32 C33 SING N N 39 8VC C32 C40 SING N N 40 8VC C33 C34 SING N N 41 8VC C33 O41 SING N N 42 8VC C34 C35 SING N N 43 8VC C35 C36 DOUB Y N 44 8VC C35 C40 SING Y N 45 8VC C36 C37 SING Y N 46 8VC C37 C38 DOUB Y N 47 8VC C38 C39 SING Y N 48 8VC C39 C40 DOUB Y N 49 8VC N46 C47 SING N N 50 8VC N46 C48 SING N N 51 8VC C48 C49 SING N N 52 8VC C49 N50 SING N N 53 8VC N50 C51 SING N N 54 8VC N50 C52 SING N N 55 8VC C13 H1 SING N N 56 8VC C16 H2 SING N N 57 8VC C17 H3 SING N N 58 8VC C18 H4 SING N N 59 8VC C19 H5 SING N N 60 8VC C20 H6 SING N N 61 8VC C21 H7 SING N N 62 8VC C25 H8 SING N N 63 8VC C25 H9 SING N N 64 8VC C28 H11 SING N N 65 8VC C01 H12 SING N N 66 8VC C01 H13 SING N N 67 8VC C01 H14 SING N N 68 8VC C03 H15 SING N N 69 8VC C05 H16 SING N N 70 8VC C09 H17 SING N N 71 8VC C09 H18 SING N N 72 8VC N12 H19 SING N N 73 8VC C14 H20 SING N N 74 8VC C14 H21 SING N N 75 8VC N31 H23 SING N N 76 8VC C32 H24 SING N N 77 8VC C33 H25 SING N N 78 8VC C34 H26 SING N N 79 8VC C34 H27 SING N N 80 8VC C36 H28 SING N N 81 8VC C37 H29 SING N N 82 8VC C38 H30 SING N N 83 8VC C39 H31 SING N N 84 8VC O41 H32 SING N N 85 8VC C42 H33 SING N N 86 8VC C42 H34 SING N N 87 8VC C42 H35 SING N N 88 8VC C43 H36 SING N N 89 8VC C43 H37 SING N N 90 8VC C43 H38 SING N N 91 8VC O44 H39 SING N N 92 8VC C45 H40 SING N N 93 8VC C45 H41 SING N N 94 8VC C45 H42 SING N N 95 8VC C47 H43 SING N N 96 8VC C47 H44 SING N N 97 8VC C47 H45 SING N N 98 8VC C48 H46 SING N N 99 8VC C48 H47 SING N N 100 8VC C49 H48 SING N N 101 8VC C49 H49 SING N N 102 8VC C51 H51 SING N N 103 8VC C51 H52 SING N N 104 8VC C51 H53 SING N N 105 8VC C52 H54 SING N N 106 8VC C52 H55 SING N N 107 8VC C52 H56 SING N N 108 8VC C25 N24 SING N N 109 # 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 8VC InChI InChI 1.03 ;InChI=1S/C40H53N5O6S/c1-25-19-29(44(7)18-17-43(5)6)20-26(2)36(25)51-23-33(47)41-31(21-27-13-9-8-10-14-27)35(48)39(50)45-24-52-40(3,4)37(45)38(49)42-34-30-16-12-11-15-28(30)22-32(34)46/h8-16,19-20,31-32,34-35,37,46,48H,17-18,21-24H2,1-7H3,(H,41,47)(H,42,49)/t31-,32+,34-,35-,37+/m0/s1 ; 8VC InChIKey InChI 1.03 IZETWNQXMIHLNU-IVJJLKHCSA-N 8VC SMILES_CANONICAL CACTVS 3.385 "CN(C)CCN(C)c1cc(C)c(OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N3CSC(C)(C)[C@H]3C(=O)N[C@@H]4[C@H](O)Cc5ccccc45)c(C)c1" 8VC SMILES CACTVS 3.385 "CN(C)CCN(C)c1cc(C)c(OCC(=O)N[CH](Cc2ccccc2)[CH](O)C(=O)N3CSC(C)(C)[CH]3C(=O)N[CH]4[CH](O)Cc5ccccc45)c(C)c1" 8VC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(cc(c1OCC(=O)N[C@@H](Cc2ccccc2)[C@@H](C(=O)N3CSC([C@H]3C(=O)N[C@H]4c5ccccc5C[C@H]4O)(C)C)O)C)N(C)CCN(C)C" 8VC SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(cc(c1OCC(=O)NC(Cc2ccccc2)C(C(=O)N3CSC(C3C(=O)NC4c5ccccc5CC4O)(C)C)O)C)N(C)CCN(C)C" # 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 8VC "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(4~{R})-3-[(2~{S},3~{S})-3-[2-[4-[2-(dimethylamino)ethyl-methyl-amino]-2,6-dimethyl-phenoxy]ethanoylamino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-~{N}-[(1~{S},2~{R})-2-oxidanyl-2,3-dihydro-1~{H}-inden-1-yl]-1,3-thiazolidine-4-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8VC "Create component" 2017-10-04 PDBJ 8VC "Initial release" 2018-07-11 RCSB #