data_B0F # _chem_comp.id B0F _chem_comp.name "(4R)-3-[(2S,3S)-3-[2-[4-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-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 peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C45 H56 N6 O8 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-20 _chem_comp.pdbx_modified_date 2019-05-17 _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 873.092 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B0F _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 6IXD _chem_comp.pdbx_subcomponent_list "BTN K0L 005 00B 00X" _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 B0F C14 C1 C 0 1 N N N 8.212 14.749 18.397 -7.208 -1.536 0.841 C11 BTN 1 B0F O61 O1 O 0 1 N N N 8.639 14.878 17.276 -6.805 -0.393 0.891 O11 BTN 2 B0F C13 C2 C 0 1 N N N 7.012 13.785 18.678 -8.682 -1.809 0.695 C10 BTN 3 B0F C12 C3 C 0 1 N N N 6.070 13.765 17.465 -9.444 -0.483 0.641 C9 BTN 4 B0F C11 C4 C 0 1 N N N 4.644 14.173 17.887 -10.941 -0.761 0.492 C8 BTN 5 B0F C10 C5 C 0 1 N N N 4.040 15.085 16.824 -11.703 0.565 0.439 C7 BTN 6 B0F C02 C6 C 0 1 N N S 2.893 15.980 17.464 -13.200 0.288 0.290 C2 BTN 7 B0F S01 S1 S 0 1 N N N 1.439 15.244 17.265 -13.572 -0.414 -1.369 S1 BTN 8 B0F C09 C7 C 0 1 N N N 0.515 16.336 16.417 -15.299 0.214 -1.418 C6 BTN 9 B0F C04 C8 C 0 1 N N R 1.451 17.592 16.143 -15.191 1.562 -0.679 C5 BTN 10 B0F N05 N1 N 0 1 N N N 1.599 17.770 14.815 -14.896 2.626 -1.651 N1 BTN 11 B0F C06 C9 C 0 1 N N N 3.065 17.661 14.502 -13.733 3.206 -1.325 C3 BTN 12 B0F O08 O2 O 0 1 N N N 3.572 17.767 13.408 -13.247 4.121 -1.962 O3 BTN 13 B0F N07 N2 N 0 1 N N N 3.784 17.397 15.789 -13.155 2.687 -0.234 N2 BTN 14 B0F C03 C10 C 0 1 N N S 2.857 17.352 16.773 -14.003 1.603 0.294 C4 BTN 15 B0F C19 C11 C 0 1 N N N 12.537 17.889 21.660 -2.594 0.273 2.374 C1 K0L 16 B0F C18 C12 C 0 1 Y N N 11.669 17.639 20.432 -3.118 -0.941 1.651 C2 K0L 17 B0F C17 C13 C 0 1 Y N N 10.734 16.587 20.440 -4.476 -1.190 1.614 C3 K0L 18 B0F C16 C14 C 0 1 Y N N 9.898 16.400 19.347 -4.958 -2.308 0.948 C4 K0L 19 B0F C58 C15 C 0 1 Y N N 10.952 18.250 18.164 -2.718 -2.925 0.357 C5 K0L 20 B0F N15 N3 N 0 1 N N N 8.782 15.469 19.505 -6.336 -2.561 0.910 N K0L 21 B0F C60 C16 C 0 1 Y N N 9.958 17.232 18.206 -4.075 -3.176 0.319 C6 K0L 22 B0F C59 C17 C 0 1 N N N 11.067 19.164 16.949 -1.759 -3.866 -0.326 C7 K0L 23 B0F C20 C18 C 0 1 Y N N 11.777 18.440 19.277 -2.237 -1.805 1.018 C8 K0L 24 B0F O21 O3 O 0 1 N N N 12.745 19.476 19.218 -0.900 -1.559 1.054 O1 K0L 25 B0F C22 C19 C 0 1 N N N 14.006 18.946 18.790 -0.357 -0.766 -0.003 C9 K0L 26 B0F C23 C20 C 0 1 N N N 14.872 20.117 18.346 1.126 -0.600 0.203 C K0L 27 B0F O57 O4 O 0 1 N N N 16.084 19.999 18.285 1.666 -1.111 1.162 O K0L 28 B0F C34 C21 C 0 1 N N N 16.317 24.230 18.641 5.225 1.786 -0.861 C 005 29 B0F N24 N4 N 0 1 N N N 14.192 21.310 17.994 1.854 0.115 -0.677 N 005 30 B0F O35 O5 O 0 1 N N N 16.428 25.273 18.023 6.047 1.743 -1.751 O 005 31 B0F C33 C22 C 0 1 N N S 15.019 23.414 18.730 3.768 1.556 -1.170 CA 005 32 B0F C27 C23 C 0 1 Y N N 14.113 22.032 15.248 3.658 -2.171 -0.306 CD 005 33 B0F C26 C24 C 0 1 N N N 14.296 23.106 16.363 4.031 -0.927 -1.071 CG 005 34 B0F C30 C25 C 0 1 Y N N 13.755 20.038 13.296 2.974 -4.453 1.097 CH 005 35 B0F C25 C26 C 0 1 N N S 14.951 22.454 17.568 3.296 0.276 -0.476 CB1 005 36 B0F O56 O6 O 0 1 N N N 13.962 24.312 18.733 3.595 1.423 -2.582 OB2 005 37 B0F C28 C27 C 0 1 Y N N 15.227 21.551 14.514 2.574 -2.929 -0.706 CE1 005 38 B0F C32 C28 C 0 1 Y N N 12.840 21.528 14.987 4.405 -2.557 0.792 CE2 005 39 B0F C29 C29 C 0 1 Y N N 15.032 20.553 13.544 2.232 -4.070 -0.004 CZ1 005 40 B0F C31 C30 C 0 1 Y N N 12.643 20.524 14.003 4.063 -3.699 1.493 CZ2 005 41 B0F C38 C31 C 0 1 N N N 19.401 24.425 18.039 7.812 1.058 0.395 C 00B 42 B0F N36 N5 N 0 1 N N N 17.452 23.691 19.333 5.613 2.041 0.404 N 00B 43 B0F O50 O7 O 0 1 N N N 19.417 23.472 17.289 7.256 -0.004 0.212 O 00B 44 B0F C37 C32 C 0 1 N N R 18.777 24.501 19.296 7.004 2.277 0.760 CA 00B 45 B0F C51 C33 C 0 1 N N N 19.515 23.892 20.487 7.205 2.574 2.264 CB 00B 46 B0F C55 C34 C 0 1 N N N 17.579 22.481 20.172 4.658 2.107 1.527 CD 00B 47 B0F C52 C35 C 0 1 N N N 19.004 24.672 21.765 8.262 3.660 2.474 CG1 00B 48 B0F C53 C36 C 0 1 N N N 21.001 24.153 20.321 7.568 1.301 3.032 CG2 00B 49 B0F S54 S2 S 0 1 N N N 19.145 22.236 20.567 5.531 3.179 2.739 SG3 00B 50 B0F N39 N6 N 0 1 N N N 20.083 25.650 17.702 9.151 1.149 0.272 N30 00X 51 B0F O49 O8 O 0 1 N N N 21.502 27.805 17.774 11.754 1.487 0.520 O30 00X 52 B0F C40 C37 C 0 1 N N S 20.905 25.800 16.590 9.935 -0.036 -0.083 C31 00X 53 B0F C41 C38 C 0 1 Y N N 20.322 26.441 15.420 10.053 -0.156 -1.587 C32 00X 54 B0F C46 C39 C 0 1 Y N N 19.006 26.105 14.762 9.100 0.005 -2.578 C33 00X 55 B0F C45 C40 C 0 1 Y N N 18.657 26.826 13.537 9.443 -0.156 -3.906 C34 00X 56 B0F C48 C41 C 0 1 N N R 21.998 26.795 16.942 11.385 0.110 0.426 C35 00X 57 B0F C42 C42 C 0 1 Y N N 21.254 27.252 14.828 11.353 -0.481 -1.929 C36 00X 58 B0F C43 C43 C 0 1 Y N N 20.915 28.024 13.566 11.695 -0.644 -3.261 C37 00X 59 B0F C44 C44 C 0 1 Y N N 19.602 27.772 12.948 10.742 -0.481 -4.248 C38 00X 60 B0F C47 C45 C 0 1 N N N 22.504 27.376 15.619 12.197 -0.601 -0.678 C39 00X 61 B0F H1 H1 H 0 1 N N N 6.461 14.135 19.563 -8.859 -2.367 -0.225 H101 BTN 62 B0F H2 H2 H 0 1 N N N 7.394 12.770 18.862 -9.030 -2.394 1.547 H102 BTN 63 B0F H3 H3 H 0 1 N N N 6.046 12.750 17.041 -9.267 0.075 1.560 H91 BTN 64 B0F H4 H4 H 0 1 N N N 6.440 14.471 16.707 -9.097 0.101 -0.211 H92 BTN 65 B0F H5 H5 H 0 1 N N N 4.685 14.707 18.848 -11.118 -1.319 -0.427 H81 BTN 66 B0F H6 H6 H 0 1 N N N 4.022 13.272 17.994 -11.289 -1.345 1.344 H82 BTN 67 B0F H7 H7 H 0 1 N N N 3.615 14.471 16.016 -11.526 1.123 1.358 H71 BTN 68 B0F H8 H8 H 0 1 N N N 4.825 15.737 16.415 -11.355 1.149 -0.414 H72 BTN 69 B0F H9 H9 H 0 1 N N N 3.083 16.103 18.540 -13.548 -0.380 1.079 H2 BTN 70 B0F H10 H10 H 0 1 N N N -0.361 16.636 17.010 -15.627 0.364 -2.447 H61 BTN 71 B0F H56 H56 H 0 1 N N N 0.181 15.895 15.466 -15.973 -0.464 -0.895 H62 BTN 72 B0F H11 H11 H 0 1 N N N 0.997 18.471 16.623 -16.118 1.776 -0.147 H5 BTN 73 B0F H12 H12 H 0 1 N N N 0.866 17.943 14.157 -15.454 2.869 -2.407 HN1 BTN 74 B0F H13 H13 H 0 1 N N N 4.770 17.276 15.901 -12.313 2.978 0.150 HN2 BTN 75 B0F H14 H14 H 0 1 N N N 3.037 18.132 17.528 -14.346 1.844 1.300 H4 BTN 76 B0F H15 H15 H 0 1 N N N 12.026 18.592 22.334 -2.391 0.017 3.414 H6 K0L 77 B0F H16 H16 H 0 1 N N N 12.711 16.938 22.185 -1.675 0.612 1.897 H6A K0L 78 B0F H17 H17 H 0 1 N N N 13.501 18.317 21.347 -3.338 1.069 2.334 H6B K0L 79 B0F H18 H18 H 0 1 N N N 10.667 15.928 21.293 -5.162 -0.515 2.104 H5 K0L 80 B0F H19 H19 H 0 1 N N N 8.400 15.327 20.418 -6.662 -3.475 0.933 HN1 K0L 81 B0F H20 H20 H 0 1 N N N 9.267 17.099 17.387 -4.449 -4.048 -0.196 H3 K0L 82 B0F H21 H21 H 0 1 N N N 10.410 20.036 17.082 -1.605 -3.544 -1.356 H1 K0L 83 B0F H22 H22 H 0 1 N N N 12.108 19.502 16.842 -0.806 -3.861 0.202 H1A K0L 84 B0F H23 H23 H 0 1 N N N 10.765 18.613 16.046 -2.173 -4.875 -0.319 H1B K0L 85 B0F H24 H24 H 0 1 N N N 13.855 18.252 17.950 -0.538 -1.260 -0.958 H9 K0L 86 B0F H25 H25 H 0 1 N N N 14.491 18.415 19.622 -0.835 0.213 -0.005 H9A K0L 87 B0F H26 H26 H 0 1 N N N 13.194 21.355 18.042 1.422 0.524 -1.444 HNA 005 88 B0F H27 H27 H 0 1 N N N 15.035 22.836 19.666 3.182 2.401 -0.810 HA 005 89 B0F H28 H28 H 0 1 N N N 14.935 23.920 15.991 5.107 -0.766 -1.001 HG 005 90 B0F H29 H29 H 0 1 N N N 13.315 23.512 16.650 3.748 -1.045 -2.117 HGA 005 91 B0F H30 H30 H 0 1 N N N 13.624 19.262 12.556 2.707 -5.345 1.645 HH 005 92 B0F H31 H31 H 0 1 N N N 15.972 22.148 17.296 3.509 0.341 0.591 HB1 005 93 B0F H32 H32 H 0 1 N N N 14.275 25.171 18.473 4.089 0.689 -2.972 HOB2 005 94 B0F H33 H33 H 0 1 N N N 16.215 21.947 14.698 1.994 -2.630 -1.566 HE1 005 95 B0F H34 H34 H 0 1 N N N 11.993 21.906 15.540 5.254 -1.967 1.101 HE2 005 96 B0F H35 H35 H 0 1 N N N 15.877 20.180 12.984 1.381 -4.660 -0.314 HZ1 005 97 B0F H36 H36 H 0 1 N N N 11.654 20.140 13.801 4.643 -3.998 2.353 HZ2 005 98 B0F H37 H37 H 0 1 N N N 18.541 25.549 19.535 7.374 3.127 0.186 HA 00B 99 B0F H38 H38 H 0 1 N N N 16.988 22.611 21.090 3.721 2.565 1.211 HD 00B 100 B0F H39 H39 H 0 1 N N N 17.204 21.610 19.614 4.484 1.116 1.946 HDA 00B 101 B0F H40 H40 H 0 1 N N N 19.503 24.275 22.661 7.944 4.577 1.976 HG1 00B 102 B0F H41 H41 H 0 1 N N N 19.237 25.742 21.659 8.382 3.849 3.540 HG1A 00B 103 B0F H42 H42 H 0 1 N N N 17.916 24.542 21.863 9.211 3.329 2.054 HG1B 00B 104 B0F H43 H43 H 0 1 N N N 21.547 23.720 21.172 8.493 0.887 2.631 HG2 00B 105 B0F H44 H44 H 0 1 N N N 21.352 23.691 19.387 7.703 1.540 4.087 HG2A 00B 106 B0F H45 H45 H 0 1 N N N 21.181 25.238 20.284 6.766 0.571 2.924 HG2B 00B 107 B0F H46 H46 H 0 1 N N N 19.957 26.439 18.304 9.595 1.999 0.418 HN3A 00X 108 B0F H47 H47 H 0 1 N N N 21.194 27.423 18.587 12.657 1.632 0.835 HO30 00X 109 B0F H48 H48 H 0 1 N N N 21.365 24.842 16.306 9.476 -0.932 0.335 H31 00X 110 B0F H49 H49 H 0 1 N N N 18.346 25.360 15.180 8.084 0.259 -2.311 H33 00X 111 B0F H50 H50 H 0 1 N N N 17.699 26.658 13.067 8.697 -0.029 -4.677 H34 00X 112 B0F H51 H51 H 0 1 N N N 22.824 26.259 17.433 11.511 -0.390 1.386 H35 00X 113 B0F H52 H52 H 0 1 N N N 21.610 28.731 13.138 12.710 -0.897 -3.530 H37 00X 114 B0F H53 H53 H 0 1 N N N 19.333 28.296 12.043 11.012 -0.608 -5.286 H38 00X 115 B0F H54 H54 H 0 1 N N N 23.325 26.781 15.192 13.157 -0.104 -0.821 H39 00X 116 B0F H55 H55 H 0 1 N N N 22.826 28.423 15.723 12.347 -1.649 -0.422 H39A 00X 117 # # 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 B0F C44 C45 DOUB Y N 1 B0F C44 C43 SING Y N 2 B0F C30 C29 DOUB Y N 3 B0F C30 C31 SING Y N 4 B0F O08 C06 DOUB N N 5 B0F C45 C46 SING Y N 6 B0F C29 C28 SING Y N 7 B0F C43 C42 DOUB Y N 8 B0F C31 C32 DOUB Y N 9 B0F C06 N05 SING N N 10 B0F C06 N07 SING N N 11 B0F C28 C27 DOUB Y N 12 B0F C46 C41 DOUB Y N 13 B0F N05 C04 SING N N 14 B0F C42 C41 SING Y N 15 B0F C42 C47 SING N N 16 B0F C32 C27 SING Y N 17 B0F C27 C26 SING N N 18 B0F C41 C40 SING N N 19 B0F C47 C48 SING N N 20 B0F N07 C03 SING N N 21 B0F C04 C09 SING N N 22 B0F C04 C03 SING N N 23 B0F C26 C25 SING N N 24 B0F C09 S01 SING N N 25 B0F C40 C48 SING N N 26 B0F C40 N39 SING N N 27 B0F C03 C02 SING N N 28 B0F C10 C02 SING N N 29 B0F C10 C11 SING N N 30 B0F C48 O49 SING N N 31 B0F C59 C58 SING N N 32 B0F S01 C02 SING N N 33 B0F O61 C14 DOUB N N 34 B0F O50 C38 DOUB N N 35 B0F C12 C11 SING N N 36 B0F C12 C13 SING N N 37 B0F C25 N24 SING N N 38 B0F C25 C33 SING N N 39 B0F N39 C38 SING N N 40 B0F N24 C23 SING N N 41 B0F O35 C34 DOUB N N 42 B0F C38 C37 SING N N 43 B0F C58 C60 DOUB Y N 44 B0F C58 C20 SING Y N 45 B0F C60 C16 SING Y N 46 B0F O57 C23 DOUB N N 47 B0F C23 C22 SING N N 48 B0F C14 C13 SING N N 49 B0F C14 N15 SING N N 50 B0F C34 C33 SING N N 51 B0F C34 N36 SING N N 52 B0F C33 O56 SING N N 53 B0F C22 O21 SING N N 54 B0F O21 C20 SING N N 55 B0F C20 C18 DOUB Y N 56 B0F C37 N36 SING N N 57 B0F C37 C51 SING N N 58 B0F N36 C55 SING N N 59 B0F C16 N15 SING N N 60 B0F C16 C17 DOUB Y N 61 B0F C55 S54 SING N N 62 B0F C53 C51 SING N N 63 B0F C18 C17 SING Y N 64 B0F C18 C19 SING N N 65 B0F C51 S54 SING N N 66 B0F C51 C52 SING N N 67 B0F C13 H1 SING N N 68 B0F C13 H2 SING N N 69 B0F C12 H3 SING N N 70 B0F C12 H4 SING N N 71 B0F C11 H5 SING N N 72 B0F C11 H6 SING N N 73 B0F C10 H7 SING N N 74 B0F C10 H8 SING N N 75 B0F C02 H9 SING N N 76 B0F C09 H10 SING N N 77 B0F C04 H11 SING N N 78 B0F N05 H12 SING N N 79 B0F N07 H13 SING N N 80 B0F C03 H14 SING N N 81 B0F C19 H15 SING N N 82 B0F C19 H16 SING N N 83 B0F C19 H17 SING N N 84 B0F C17 H18 SING N N 85 B0F N15 H19 SING N N 86 B0F C60 H20 SING N N 87 B0F C59 H21 SING N N 88 B0F C59 H22 SING N N 89 B0F C59 H23 SING N N 90 B0F C22 H24 SING N N 91 B0F C22 H25 SING N N 92 B0F N24 H26 SING N N 93 B0F C33 H27 SING N N 94 B0F C26 H28 SING N N 95 B0F C26 H29 SING N N 96 B0F C30 H30 SING N N 97 B0F C25 H31 SING N N 98 B0F O56 H32 SING N N 99 B0F C28 H33 SING N N 100 B0F C32 H34 SING N N 101 B0F C29 H35 SING N N 102 B0F C31 H36 SING N N 103 B0F C37 H37 SING N N 104 B0F C55 H38 SING N N 105 B0F C55 H39 SING N N 106 B0F C52 H40 SING N N 107 B0F C52 H41 SING N N 108 B0F C52 H42 SING N N 109 B0F C53 H43 SING N N 110 B0F C53 H44 SING N N 111 B0F C53 H45 SING N N 112 B0F N39 H46 SING N N 113 B0F O49 H47 SING N N 114 B0F C40 H48 SING N N 115 B0F C46 H49 SING N N 116 B0F C45 H50 SING N N 117 B0F C48 H51 SING N N 118 B0F C43 H52 SING N N 119 B0F C44 H53 SING N N 120 B0F C47 H54 SING N N 121 B0F C47 H55 SING N N 122 B0F C09 H56 SING N N 123 # # 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 B0F InChI InChI 1.03 "InChI=1S/C45H56N6O8S2/c1-25-18-29(46-35(53)17-11-10-16-34-38-32(23-60-34)48-44(58)50-38)19-26(2)40(25)59-22-36(54)47-31(20-27-12-6-5-7-13-27)39(55)43(57)51-24-61-45(3,4)41(51)42(56)49-37-30-15-9-8-14-28(30)21-33(37)52/h5-9,12-15,18-19,31-34,37-39,41,52,55H,10-11,16-17,20-24H2,1-4H3,(H,46,53)(H,47,54)(H,49,56)(H2,48,50,58)/t31-,32-,33+,34-,37-,38-,39-,41+/m0/s1" B0F InChIKey InChI 1.03 FGRIDPZSJUPACI-SOOZJBRBSA-N B0F SMILES_CANONICAL CACTVS 3.385 "Cc1cc(NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)cc(C)c1OCC(=O)N[C@@H](Cc4ccccc4)[C@H](O)C(=O)N5CSC(C)(C)[C@H]5C(=O)N[C@@H]6[C@H](O)Cc7ccccc67" B0F SMILES CACTVS 3.385 "Cc1cc(NC(=O)CCCC[CH]2SC[CH]3NC(=O)N[CH]23)cc(C)c1OCC(=O)N[CH](Cc4ccccc4)[CH](O)C(=O)N5CSC(C)(C)[CH]5C(=O)N[CH]6[CH](O)Cc7ccccc67" B0F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "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)NC(=O)CCCC[C@H]6[C@@H]7[C@H](CS6)NC(=O)N7" B0F SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(cc(c1OCC(=O)NC(Cc2ccccc2)C(C(=O)N3CSC(C3C(=O)NC4c5ccccc5CC4O)(C)C)O)C)NC(=O)CCCCC6C7C(CS6)NC(=O)N7" # _pdbx_chem_comp_identifier.comp_id B0F _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(4~{R})-3-[(2~{S},3~{S})-3-[2-[4-[5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-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 B0F "Create component" 2018-12-20 PDBJ B0F "Modify name" 2019-05-13 PDBJ B0F "Initial release" 2019-05-22 RCSB ##