data_FHD # _chem_comp.id FHD _chem_comp.name "3-methyl-N-[(pentyloxy)carbonyl]-L-valyl-(4R)-4-[(3-chloro-7-methoxyquinoxalin-2-yl)oxy]-N-[(1R,2S)-2-ethenyl-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclopropyl]-L-prolinamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C36 H49 Cl N6 O9 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-30 _chem_comp.pdbx_modified_date 2018-08-03 _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 777.327 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FHD _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 6CVY _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 FHD C13 C1 C 0 1 N N S -13.486 -9.906 14.157 -0.191 1.443 2.316 C13 FHD 1 FHD C21 C2 C 0 1 N N N -20.021 -11.867 16.251 -7.879 -0.224 -0.413 C21 FHD 2 FHD C22 C3 C 0 1 N N N -21.207 -11.601 17.435 -12.838 -0.728 -0.756 C22 FHD 3 FHD C24 C4 C 0 1 N N N -17.643 -7.664 12.687 -2.640 0.561 -1.471 C24 FHD 4 FHD C26 C5 C 0 1 N N N -18.966 -7.875 11.922 -1.215 0.009 -1.550 C26 FHD 5 FHD C01 C6 C 0 1 N N N -16.008 -8.906 14.107 -2.222 1.331 0.849 C01 FHD 6 FHD C02 C7 C 0 1 N N R -13.993 -11.783 12.987 0.562 -0.820 1.902 C02 FHD 7 FHD C03 C8 C 0 1 N N N -12.845 -10.730 13.319 0.767 0.371 2.875 C03 FHD 8 FHD C04 C9 C 0 1 N N N -15.164 -10.816 12.638 -0.949 -0.705 1.584 C04 FHD 9 FHD C05 C10 C 0 1 N N N -14.464 -3.768 14.780 0.832 5.776 -1.747 C05 FHD 10 FHD C06 C11 C 0 1 N N N -13.491 -4.223 15.564 1.714 5.831 -0.780 C06 FHD 11 FHD C07 C12 C 0 1 N N S -13.521 -5.706 15.975 1.369 5.296 0.586 C07 FHD 12 FHD C08 C13 C 0 1 N N N -12.568 -6.128 17.097 2.357 5.569 1.722 C08 FHD 13 FHD C09 C14 C 0 1 N N R -12.284 -6.546 15.656 2.232 4.160 1.138 C09 FHD 14 FHD C11 C15 C 0 1 N N N -13.121 -8.418 14.149 0.570 2.404 1.439 C11 FHD 15 FHD C16 C16 C 0 1 N N S -17.381 -8.964 13.478 -3.130 0.502 -0.023 C16 FHD 16 FHD C18 C17 C 0 1 N N N -18.735 -10.498 14.821 -5.543 0.220 -0.199 C18 FHD 17 FHD C23 C18 C 0 1 N N N -19.057 -12.628 16.836 -9.220 0.501 -0.285 C23 FHD 18 FHD C25 C19 C 0 1 N N N -17.796 -6.428 13.612 -2.651 2.013 -1.954 C25 FHD 19 FHD C27 C20 C 0 1 N N N -16.485 -7.408 11.685 -3.563 -0.278 -2.356 C27 FHD 20 FHD C29 C21 C 0 1 Y N N -13.687 -13.640 14.272 1.329 -3.063 1.760 C29 FHD 21 FHD C30 C22 C 0 1 Y N N -13.894 -14.412 15.550 1.638 -4.309 2.331 C30 FHD 22 FHD C33 C23 C 0 1 Y N N -12.279 -16.115 14.945 2.261 -5.108 0.273 C33 FHD 23 FHD C34 C24 C 0 1 Y N N -11.526 -17.421 15.248 2.744 -6.144 -0.545 C34 FHD 24 FHD C35 C25 C 0 1 Y N N -10.534 -17.916 14.224 2.908 -5.933 -1.878 C35 FHD 25 FHD C36 C26 C 0 1 Y N N -10.309 -17.136 12.937 2.602 -4.695 -2.452 C36 FHD 26 FHD C37 C27 C 0 1 Y N N -11.066 -15.854 12.630 2.131 -3.666 -1.686 C37 FHD 27 FHD C38 C28 C 0 1 Y N N -12.071 -15.365 13.664 1.950 -3.852 -0.306 C38 FHD 28 FHD C41 C29 C 0 1 N N N -9.165 -16.864 10.844 3.272 -5.624 -4.535 C41 FHD 29 FHD C42 C30 C 0 1 N N N -11.064 -5.871 15.059 3.362 3.662 0.275 C42 FHD 30 FHD C48 C31 C 0 1 N N N -8.373 -7.090 12.213 5.356 1.183 -0.308 C48 FHD 31 FHD C49 C32 C 0 1 N N N -6.942 -6.742 11.802 6.614 0.460 -0.794 C49 FHD 32 FHD C50 C33 C 0 1 N N N -7.219 -7.972 12.678 6.740 1.731 0.047 C50 FHD 33 FHD C51 C34 C 0 1 N N N -20.441 -11.349 18.543 -11.700 0.249 -0.457 C51 FHD 34 FHD C52 C35 C 0 1 N N N -19.181 -12.346 18.428 -10.358 -0.476 -0.585 C52 FHD 35 FHD C53 C36 C 0 1 N N N -9.335 -7.665 11.158 4.549 0.522 0.811 C53 FHD 36 FHD N10 N1 N 0 1 N N N -12.591 -7.957 15.407 1.569 3.144 1.959 N10 FHD 37 FHD N14 N2 N 0 1 N N N -15.017 -9.879 13.600 -1.213 0.744 1.522 N14 FHD 38 FHD N17 N3 N 0 1 N N N -18.351 -9.140 14.516 -4.495 1.028 0.053 N17 FHD 39 FHD N32 N4 N 0 1 Y N N -13.234 -15.622 15.902 2.091 -5.292 1.588 N32 FHD 40 FHD N39 N5 N 0 1 Y N N -12.748 -14.128 13.325 1.489 -2.861 0.468 N39 FHD 41 FHD N44 N6 N 0 1 N N N -10.368 -6.671 14.102 3.126 2.739 -0.678 N44 FHD 42 FHD O12 O1 O 0 1 N N N -13.277 -7.668 13.212 0.283 2.512 0.266 O12 FHD 43 FHD O15 O2 O 0 1 N N N -15.718 -8.130 14.987 -2.401 2.527 0.945 O15 FHD 44 FHD O19 O3 O 0 1 N N N -18.396 -11.429 14.157 -5.357 -0.945 -0.489 O19 FHD 45 FHD O20 O4 O 0 1 N N N -19.552 -10.601 15.950 -6.798 0.703 -0.129 O20 FHD 46 FHD O28 O5 O 0 1 N N N -14.401 -12.458 14.055 0.857 -2.062 2.544 O28 FHD 47 FHD O40 O6 O 0 1 N N N -9.411 -17.627 12.024 2.776 -4.512 -3.787 O40 FHD 48 FHD O43 O7 O 0 1 N N N -10.695 -4.792 15.382 4.485 4.091 0.437 O43 FHD 49 FHD O46 O8 O 0 1 N N N -8.002 -5.505 14.381 5.107 3.228 -2.004 O46 FHD 50 FHD O47 O9 O 0 1 N N N -9.521 -4.749 12.702 3.766 1.198 -2.450 O47 FHD 51 FHD S45 S1 S 0 1 N N N -9.041 -5.934 13.431 4.386 2.095 -1.539 S45 FHD 52 FHD CL CL1 CL 0 0 N N N -15.053 -13.797 16.674 1.420 -4.551 4.036 CL31 FHD 53 FHD H131 H1 H 0 0 N N N -13.498 -10.279 15.192 -0.662 1.984 3.137 H131 FHD 54 FHD H1 H2 H 0 1 N N N -20.349 -12.357 15.323 -7.844 -1.051 0.296 H1 FHD 55 FHD H211 H3 H 0 0 N N N -20.874 -11.778 16.940 -7.769 -0.610 -1.427 H211 FHD 56 FHD H222 H4 H 0 0 N N N -22.094 -10.950 17.446 -13.794 -0.211 -0.665 H222 FHD 57 FHD H221 H5 H 0 0 N N N -20.617 -11.401 16.528 -12.729 -1.114 -1.770 H221 FHD 58 FHD H2 H6 H 0 1 N N N -21.525 -12.654 17.441 -12.803 -1.555 -0.047 H2 FHD 59 FHD H262 H7 H 0 0 N N N -19.201 -6.973 11.338 -1.192 -0.999 -1.134 H262 FHD 60 FHD H263 H8 H 0 0 N N N -18.864 -8.734 11.243 -0.895 -0.021 -2.592 H263 FHD 61 FHD H261 H9 H 0 0 N N N -19.777 -8.069 12.639 -0.544 0.652 -0.982 H261 FHD 62 FHD H021 H10 H 0 0 N N N -13.716 -12.402 12.121 1.162 -0.696 1.000 H021 FHD 63 FHD H031 H11 H 0 0 N N N -12.507 -10.203 12.415 1.799 0.722 2.843 H031 FHD 64 FHD H032 H12 H 0 0 N N N -11.984 -11.211 13.806 0.484 0.093 3.890 H032 FHD 65 FHD H041 H13 H 0 0 N N N -15.047 -10.385 11.633 -1.172 -1.172 0.624 H041 FHD 66 FHD H042 H14 H 0 0 N N N -16.139 -11.320 12.710 -1.540 -1.165 2.376 H042 FHD 67 FHD H051 H15 H 0 0 N N N -15.247 -4.434 14.449 1.079 6.159 -2.726 H051 FHD 68 FHD H052 H16 H 0 0 N N N -14.471 -2.732 14.474 -0.142 5.346 -1.565 H052 FHD 69 FHD H061 H17 H 0 0 N N N -12.701 -3.569 15.903 2.688 6.260 -0.961 H061 FHD 70 FHD H071 H18 H 0 0 N N N -14.496 -6.214 15.930 0.308 5.288 0.834 H071 FHD 71 FHD H081 H19 H 0 0 N N N -11.930 -5.378 17.588 3.257 6.135 1.481 H081 FHD 72 FHD H082 H20 H 0 0 N N N -12.886 -6.879 17.835 1.946 5.740 2.717 H082 FHD 73 FHD H161 H21 H 0 0 N N N -17.418 -9.812 12.779 -3.119 -0.532 0.322 H161 FHD 74 FHD H231 H22 H 0 0 N N N -19.226 -13.693 16.621 -9.329 0.887 0.728 H231 FHD 75 FHD H232 H23 H 0 0 N N N -18.062 -12.334 16.471 -9.255 1.328 -0.995 H232 FHD 76 FHD H251 H24 H 0 0 N N N -16.859 -6.265 14.165 -2.302 2.055 -2.985 H251 FHD 77 FHD H252 H25 H 0 0 N N N -18.022 -5.540 13.003 -3.666 2.407 -1.897 H252 FHD 78 FHD H253 H26 H 0 0 N N N -18.616 -6.602 14.324 -1.993 2.611 -1.323 H253 FHD 79 FHD H272 H27 H 0 0 N N N -15.546 -7.259 12.239 -3.555 -1.312 -2.012 H272 FHD 80 FHD H273 H28 H 0 0 N N N -16.382 -8.274 11.015 -4.577 0.116 -2.300 H273 FHD 81 FHD H271 H29 H 0 0 N N N -16.707 -6.509 11.091 -3.214 -0.236 -3.388 H271 FHD 82 FHD H341 H30 H 0 0 N N N -11.701 -17.966 16.164 2.985 -7.106 -0.116 H341 FHD 83 FHD H351 H31 H 0 0 N N N -9.982 -18.827 14.405 3.280 -6.732 -2.503 H351 FHD 84 FHD H371 H32 H 0 0 N N N -10.897 -15.310 11.712 1.898 -2.714 -2.140 H371 FHD 85 FHD H412 H33 H 0 0 N N N -8.427 -17.386 10.217 3.364 -5.345 -5.584 H412 FHD 86 FHD H411 H34 H 0 0 N N N -10.104 -16.744 10.283 4.249 -5.915 -4.149 H411 FHD 87 FHD H413 H35 H 0 0 N N N -8.775 -15.874 11.122 2.581 -6.462 -4.441 H413 FHD 88 FHD H492 H36 H 0 0 N N N -6.622 -6.870 10.757 6.866 -0.487 -0.317 H492 FHD 89 FHD H491 H37 H 0 0 N N N -6.444 -5.860 12.232 6.858 0.532 -1.854 H491 FHD 90 FHD H502 H38 H 0 0 N N N -6.919 -7.973 13.736 7.067 2.639 -0.459 H502 FHD 91 FHD H501 H39 H 0 0 N N N -7.097 -8.983 12.262 7.076 1.621 1.079 H501 FHD 92 FHD H511 H40 H 0 0 N N N -20.104 -10.302 18.548 -11.734 1.076 -1.166 H511 FHD 93 FHD H512 H41 H 0 0 N N N -21.012 -11.555 19.460 -11.809 0.635 0.557 H512 FHD 94 FHD H521 H42 H 0 0 N N N -19.368 -13.280 18.978 -10.249 -0.862 -1.598 H521 FHD 95 FHD H522 H43 H 0 0 N N N -18.268 -11.870 18.814 -10.323 -1.303 0.125 H522 FHD 96 FHD H531 H44 H 0 0 N N N -10.315 -7.857 11.620 5.178 0.411 1.695 H531 FHD 97 FHD H532 H45 H 0 0 N N N -9.452 -6.943 10.337 3.688 1.145 1.054 H532 FHD 98 FHD H533 H46 H 0 0 N N N -8.925 -8.606 10.763 4.208 -0.459 0.482 H533 FHD 99 FHD H101 H47 H 0 0 N N N -12.427 -8.623 16.135 1.849 3.004 2.877 H101 FHD 100 FHD H171 H48 H 0 0 N N N -18.743 -8.361 15.005 -4.644 1.958 0.285 H171 FHD 101 FHD H441 H49 H 0 0 N N N -10.656 -7.597 13.857 2.217 2.451 -0.860 H441 FHD 102 # 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 FHD C13 C03 SING N N 1 FHD C13 C11 SING N N 2 FHD C13 N14 SING N N 3 FHD C21 C23 SING N N 4 FHD C21 O20 SING N N 5 FHD C22 C51 SING N N 6 FHD C24 C26 SING N N 7 FHD C24 C16 SING N N 8 FHD C24 C25 SING N N 9 FHD C24 C27 SING N N 10 FHD C01 C16 SING N N 11 FHD C01 N14 SING N N 12 FHD C01 O15 DOUB N N 13 FHD C02 C03 SING N N 14 FHD C02 C04 SING N N 15 FHD C02 O28 SING N N 16 FHD C04 N14 SING N N 17 FHD C05 C06 DOUB N N 18 FHD C06 C07 SING N N 19 FHD C07 C08 SING N N 20 FHD C07 C09 SING N N 21 FHD C08 C09 SING N N 22 FHD C09 C42 SING N N 23 FHD C09 N10 SING N N 24 FHD C11 N10 SING N N 25 FHD C11 O12 DOUB N N 26 FHD C16 N17 SING N N 27 FHD C18 N17 SING N N 28 FHD C18 O19 DOUB N N 29 FHD C18 O20 SING N N 30 FHD C23 C52 SING N N 31 FHD C29 C30 DOUB Y N 32 FHD C29 N39 SING Y N 33 FHD C29 O28 SING N N 34 FHD C30 N32 SING Y N 35 FHD C30 CL SING N N 36 FHD C33 C34 SING Y N 37 FHD C33 C38 SING Y N 38 FHD C33 N32 DOUB Y N 39 FHD C34 C35 DOUB Y N 40 FHD C35 C36 SING Y N 41 FHD C36 C37 DOUB Y N 42 FHD C36 O40 SING N N 43 FHD C37 C38 SING Y N 44 FHD C38 N39 DOUB Y N 45 FHD C41 O40 SING N N 46 FHD C42 N44 SING N N 47 FHD C42 O43 DOUB N N 48 FHD C48 C49 SING N N 49 FHD C48 C50 SING N N 50 FHD C48 C53 SING N N 51 FHD C48 S45 SING N N 52 FHD C49 C50 SING N N 53 FHD C51 C52 SING N N 54 FHD N44 S45 SING N N 55 FHD O46 S45 DOUB N N 56 FHD O47 S45 DOUB N N 57 FHD C13 H131 SING N N 58 FHD C21 H1 SING N N 59 FHD C21 H211 SING N N 60 FHD C22 H222 SING N N 61 FHD C22 H221 SING N N 62 FHD C22 H2 SING N N 63 FHD C26 H262 SING N N 64 FHD C26 H263 SING N N 65 FHD C26 H261 SING N N 66 FHD C02 H021 SING N N 67 FHD C03 H031 SING N N 68 FHD C03 H032 SING N N 69 FHD C04 H041 SING N N 70 FHD C04 H042 SING N N 71 FHD C05 H051 SING N N 72 FHD C05 H052 SING N N 73 FHD C06 H061 SING N N 74 FHD C07 H071 SING N N 75 FHD C08 H081 SING N N 76 FHD C08 H082 SING N N 77 FHD C16 H161 SING N N 78 FHD C23 H231 SING N N 79 FHD C23 H232 SING N N 80 FHD C25 H251 SING N N 81 FHD C25 H252 SING N N 82 FHD C25 H253 SING N N 83 FHD C27 H272 SING N N 84 FHD C27 H273 SING N N 85 FHD C27 H271 SING N N 86 FHD C34 H341 SING N N 87 FHD C35 H351 SING N N 88 FHD C37 H371 SING N N 89 FHD C41 H412 SING N N 90 FHD C41 H411 SING N N 91 FHD C41 H413 SING N N 92 FHD C49 H492 SING N N 93 FHD C49 H491 SING N N 94 FHD C50 H502 SING N N 95 FHD C50 H501 SING N N 96 FHD C51 H511 SING N N 97 FHD C51 H512 SING N N 98 FHD C52 H521 SING N N 99 FHD C52 H522 SING N N 100 FHD C53 H531 SING N N 101 FHD C53 H532 SING N N 102 FHD C53 H533 SING N N 103 FHD N10 H101 SING N N 104 FHD N17 H171 SING N N 105 FHD N44 H441 SING N N 106 # 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 FHD SMILES ACDLabs 12.01 "C1(CC(CN1C(C(C(C)(C)C)NC(=O)OCCCCC)=O)Oc3c(nc2ccc(cc2n3)OC)Cl)C(NC4(C(/C=C)C4)C(NS(C5(CC5)C)(=O)=O)=O)=O" FHD InChI InChI 1.03 ;InChI=1S/C36H49ClN6O9S/c1-8-10-11-16-51-33(47)40-27(34(3,4)5)31(45)43-20-23(52-30-28(37)38-24-13-12-22(50-7)17-25(24)39-30)18-26(43)29(44)41-36(19-21(36)9-2)32(46)42-53(48,49)35(6)14-15-35/h9,12-13,17,21,23,26-27H,2,8,10-11,14-16,18-20H2,1,3-7H3,(H,40,47)(H,41,44)(H,42,46)/t21-,23-,26+,27-,36-/m1/s1 ; FHD InChIKey InChI 1.03 GCSLYGDUYMRXAE-BTMIYQIWSA-N FHD SMILES_CANONICAL CACTVS 3.385 "CCCCCOC(=O)N[C@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)N[S](=O)(=O)C3(C)CC3)Oc4nc5cc(OC)ccc5nc4Cl)C(C)(C)C" FHD SMILES CACTVS 3.385 "CCCCCOC(=O)N[CH](C(=O)N1C[CH](C[CH]1C(=O)N[C]2(C[CH]2C=C)C(=O)N[S](=O)(=O)C3(C)CC3)Oc4nc5cc(OC)ccc5nc4Cl)C(C)(C)C" FHD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCOC(=O)N[C@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C3(CC3)C)Oc4c(nc5ccc(cc5n4)OC)Cl)C(C)(C)C" FHD SMILES "OpenEye OEToolkits" 2.0.6 "CCCCCOC(=O)NC(C(=O)N1CC(CC1C(=O)NC2(CC2C=C)C(=O)NS(=O)(=O)C3(CC3)C)Oc4c(nc5ccc(cc5n4)OC)Cl)C(C)(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 FHD "SYSTEMATIC NAME" ACDLabs 12.01 "3-methyl-N-[(pentyloxy)carbonyl]-L-valyl-(4R)-4-[(3-chloro-7-methoxyquinoxalin-2-yl)oxy]-N-[(1R,2S)-2-ethenyl-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclopropyl]-L-prolinamide" FHD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "pentyl ~{N}-[(2~{S})-1-[(2~{S},4~{R})-4-(3-chloranyl-7-methoxy-quinoxalin-2-yl)oxy-2-[[(1~{R},2~{S})-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FHD "Create component" 2018-03-30 RCSB FHD "Initial release" 2018-08-08 RCSB #