data_HH0 # _chem_comp.id HH0 _chem_comp.name "methyl N-[(2S)-2-({(S)-hydroxy[(1R)-3-methyl-1-{[N-(3-methylbutanoyl)-L-valyl-L-valyl]amino}butyl]phosphoryl}oxy)-3-phenylpropanoyl]-L-alanyl-L-alaninate" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C36 H60 N5 O10 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "IVA-VAL-VAL-LEU(P)-(O)PHE-ALA-ALA-OME" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-11-02 _chem_comp.pdbx_modified_date 2021-03-01 _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 753.863 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HH0 _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 1QRP _chem_comp.pdbx_subcomponent_list "IVA VAL VAL P0L ALA MA" _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 HH0 CA1 CA1 C 0 1 N N N 4.349 20.856 1.956 -11.192 0.115 -0.641 CA IVA 1 HH0 CB1 CB1 C 0 1 N N N 3.839 20.507 0.558 -12.252 0.967 0.062 CB IVA 2 HH0 CZ2 CZ2 C 0 1 N N N 4.946 20.697 -0.489 -13.594 0.805 -0.654 CG1 IVA 3 HH0 CW1 CW1 C 0 1 N N N 2.620 21.369 0.228 -11.829 2.437 0.028 CG2 IVA 4 HH0 C1 C1 C 0 1 N N N 5.167 19.747 2.620 -9.902 0.177 0.135 C IVA 5 HH0 O1 O1 O 0 1 N N N 4.659 18.652 2.865 -9.834 0.842 1.147 O IVA 6 HH0 N1 N1 N 0 1 N N N 6.459 20.024 2.819 -8.821 -0.501 -0.299 N VAL 7 HH0 CA2 CA2 C 0 1 N N S 7.254 19.349 3.861 -7.565 -0.435 0.451 CA VAL 8 HH0 C2 C2 C 0 1 N N N 6.738 19.710 5.276 -6.411 -0.718 -0.475 C VAL 9 HH0 O2 O2 O 0 1 N N N 6.348 20.835 5.582 -6.587 -1.372 -1.482 O VAL 10 HH0 CB2 CB2 C 0 1 N N N 8.789 19.563 3.811 -7.586 -1.477 1.572 CB VAL 11 HH0 CG1 CG1 C 0 1 N N N 9.343 19.048 2.494 -7.640 -2.880 0.964 CG1 VAL 12 HH0 CG2 CG2 C 0 1 N N N 9.270 21.001 4.045 -6.320 -1.338 2.421 CG2 VAL 13 HH0 N3 N3 N 0 1 N N N 6.581 18.656 6.069 -5.183 -0.244 -0.186 N VAL 14 HH0 CA3 CA3 C 0 1 N N S 6.301 18.787 7.505 -4.044 -0.590 -1.040 CA VAL 15 HH0 C3 C3 C 0 1 N N N 7.367 17.989 8.281 -2.769 -0.494 -0.241 C VAL 16 HH0 O3 O3 O 0 1 N N N 7.233 16.790 8.479 -2.692 0.283 0.686 O VAL 17 HH0 CB3 CB3 C 0 1 N N N 4.878 18.322 7.841 -3.979 0.379 -2.222 CB VAL 18 HH0 CO2 CO2 C 0 1 N N N 3.823 19.045 6.982 -2.836 -0.028 -3.154 CG1 VAL 19 HH0 CP1 CP1 C 0 1 N N N 4.584 18.604 9.320 -5.302 0.336 -2.990 CG2 VAL 20 HH0 C5 C5 C 0 1 N N N 8.216 16.649 13.220 4.432 -0.255 0.138 C P0L 21 HH0 N5 N5 N 0 1 N N N 8.516 18.645 8.475 -1.715 -1.272 -0.558 N P0L 22 HH0 O5 O5 O 0 1 N N N 7.661 15.768 12.584 4.340 -1.411 0.493 O P0L 23 HH0 P5 P5 P 0 1 N N N 9.519 18.832 10.886 0.804 -0.323 -0.554 P1 P0L 24 HH0 CZ CZ C 0 1 Y N N 4.458 17.651 16.821 0.073 4.444 0.843 C2 P0L 25 HH0 O11 O11 O 0 1 N N N 9.529 20.287 10.687 0.294 1.012 -0.940 O2 P0L 26 HH0 O21 O21 O 0 1 N N N 10.688 18.277 11.598 1.273 -1.120 -1.872 O3 P0L 27 HH0 CA4 CA4 C 0 1 N N R 9.642 18.076 9.225 -0.516 -1.260 0.284 C3 P0L 28 HH0 CA5 CA5 C 0 1 N N S 7.816 18.151 12.923 3.210 0.626 0.117 C4 P0L 29 HH0 OA5 OA5 O 0 1 N N N 8.089 18.425 11.540 2.056 -0.152 0.443 O4 P0L 30 HH0 CB4 CB4 C 0 1 N N N 11.006 18.293 8.549 -0.048 -2.696 0.527 C5 P0L 31 HH0 CB5 CB5 C 0 1 N N N 6.339 18.684 13.073 3.374 1.750 1.143 C6 P0L 32 HH0 CE2 CE2 C 0 1 Y N N 4.432 16.727 15.735 0.005 3.360 1.698 C7 P0L 33 HH0 CG4 CG4 C 0 1 N N N 11.016 17.719 7.118 1.135 -2.689 1.497 C8 P0L 34 HH0 CG5 CG5 C 0 1 Y N N 5.769 18.282 14.426 2.210 2.700 1.037 C9 P0L 35 HH0 CJ2 CJ2 C 0 1 Y N N 5.080 17.045 14.541 1.073 2.488 1.795 C10 P0L 36 HH0 CN1 CN1 C 0 1 N N N 12.246 18.238 6.386 1.721 -4.099 1.596 C11 P0L 37 HH0 CM2 CM2 C 0 1 N N N 11.010 16.187 7.100 0.659 -2.236 2.878 C12 P0L 38 HH0 CU1 CU1 C 0 1 Y N N 5.817 19.193 15.508 2.276 3.781 0.178 C13 P0L 39 HH0 CV1 CV1 C 0 1 Y N N 5.139 18.878 16.699 1.208 4.653 0.081 C14 P0L 40 HH0 N6 N6 N 0 1 N N N 9.028 16.455 14.249 5.628 0.241 -0.238 N ALA 41 HH0 CA6 CA6 C 0 1 N N S 9.249 15.087 14.786 6.816 -0.616 -0.218 CA ALA 42 HH0 C6 C6 C 0 1 N N N 8.304 14.750 15.911 8.048 0.238 -0.069 C ALA 43 HH0 O6 O6 O 0 1 N N N 8.208 15.499 16.861 7.945 1.444 0.012 O ALA 44 HH0 CB6 CB6 C 0 1 N N N 10.670 14.918 15.304 6.897 -1.406 -1.526 CB ALA 45 HH0 N7 N7 N 0 1 N N N 7.601 13.623 15.747 9.266 -0.338 -0.027 N MA 46 HH0 CA7 CA7 C 0 1 N N S 6.692 13.028 16.747 10.465 0.492 0.117 CA MA 47 HH0 C7 C7 C 0 1 N N N 7.352 12.943 18.139 11.652 -0.236 -0.457 C MA 48 HH0 O7 O7 O 0 1 N N N 8.303 12.182 18.342 11.512 -1.336 -0.937 O MA 49 HH0 CB7 CB7 C 0 1 N N N 6.304 11.621 16.275 10.710 0.780 1.600 CB MA 50 HH0 O77 O77 O 0 1 N N N 7.298 13.459 19.496 12.866 0.336 -0.434 OXT MA 51 HH0 C99 C99 C 0 1 N N N 8.428 13.257 20.389 13.964 -0.423 -1.005 CH3 MA 52 HH0 HA1 HA1 H 0 1 N N N 3.476 21.061 2.593 -11.029 0.497 -1.649 HA1 IVA 53 HH0 HA1A HA1A H 0 0 N N N 4.991 21.745 1.870 -11.534 -0.918 -0.695 HA2 IVA 54 HH0 HB1 HB1 H 0 1 N N N 3.541 19.448 0.538 -12.351 0.641 1.098 HB IVA 55 HH0 HZ2 HZ2 H 0 1 N N N 4.557 20.441 -1.485 -13.895 -0.242 -0.630 HG11 IVA 56 HH0 HZ2A HZ2A H 0 0 N N N 5.279 21.745 -0.484 -14.348 1.412 -0.153 HG12 IVA 57 HH0 HZ2B HZ2B H 0 0 N N N 5.795 20.041 -0.247 -13.495 1.130 -1.690 HG13 IVA 58 HH0 HW1 HW1 H 0 1 N N N 2.254 21.117 -0.778 -10.873 2.552 0.538 HG21 IVA 59 HH0 HW1A HW1A H 0 0 N N N 1.826 21.179 0.965 -11.730 2.762 -1.008 HG22 IVA 60 HH0 HW1B HW1B H 0 0 N N N 2.903 22.431 0.260 -12.584 3.043 0.529 HG23 IVA 61 HH0 HN1 HN1 H 0 1 N N N 6.901 20.711 2.243 -8.875 -1.032 -1.109 H VAL 62 HH0 HA2 HA2 H 0 1 N N N 7.103 18.283 3.636 -7.450 0.559 0.882 HA VAL 63 HH0 HB2 HB2 H 0 1 N N N 9.179 18.988 4.664 -8.463 -1.318 2.199 HB VAL 64 HH0 HG1 HG1 H 0 1 N N N 10.432 19.204 2.468 -6.763 -3.038 0.337 HG11 VAL 65 HH0 HG1A HG1A H 0 0 N N N 9.124 17.974 2.399 -7.655 -3.622 1.762 HG12 VAL 66 HH0 HG1B HG1B H 0 0 N N N 8.874 19.593 1.661 -8.542 -2.979 0.359 HG13 VAL 67 HH0 HG2 HG2 H 0 1 N N N 10.368 21.035 3.988 -5.443 -1.476 1.790 HG21 VAL 68 HH0 HG2A HG2A H 0 0 N N N 8.842 21.660 3.275 -6.292 -0.346 2.871 HG22 VAL 69 HH0 HG2B HG2B H 0 0 N N N 8.944 21.339 5.040 -6.326 -2.093 3.207 HG23 VAL 70 HH0 HN3 HN3 H 0 1 N N N 6.656 17.740 5.674 -5.053 0.327 0.587 H VAL 71 HH0 HA3 HA3 H 0 1 N N N 6.354 19.845 7.802 -4.164 -1.608 -1.411 HA VAL 72 HH0 HB3 HB3 H 0 1 N N N 4.820 17.244 7.630 -3.805 1.390 -1.854 HB VAL 73 HH0 HO2 HO2 H 0 1 N N N 2.820 18.685 7.253 -3.035 -1.019 -3.562 HG11 VAL 74 HH0 HO2A HO2A H 0 0 N N N 3.884 20.129 7.162 -2.757 0.691 -3.968 HG12 VAL 75 HH0 HO2B HO2B H 0 0 N N N 4.012 18.838 5.918 -1.901 -0.048 -2.594 HG13 VAL 76 HH0 HP1 HP1 H 0 1 N N N 3.564 18.271 9.562 -6.116 0.627 -2.326 HG21 VAL 77 HH0 HP1A HP1A H 0 0 N N N 5.305 18.060 9.947 -5.256 1.027 -3.832 HG22 VAL 78 HH0 HP1B HP1B H 0 0 N N N 4.672 19.684 9.512 -5.476 -0.675 -3.358 HG23 VAL 79 HH0 HN5 HN5 H 0 1 N N N 8.612 19.564 8.092 -1.751 -1.841 -1.343 H P0L 80 HH0 HZ HZ H 0 1 N N N 3.952 17.408 17.744 -0.761 5.126 0.768 H1 P0L 81 HH0 HO21 HO21 H 0 0 N N N 11.285 18.980 11.823 1.620 -2.005 -1.694 H3 P0L 82 HH0 HA4 HA4 H 0 1 N N N 9.581 16.979 9.275 -0.748 -0.786 1.238 H4 P0L 83 HH0 HA5 HA5 H 0 1 N N N 8.394 18.643 13.719 3.089 1.056 -0.877 H5 P0L 84 HH0 HB4 HB4 H 0 1 N N N 11.213 19.372 8.502 -0.865 -3.277 0.954 H6 P0L 85 HH0 HB4A HB4A H 0 0 N N N 11.782 17.787 9.142 0.259 -3.142 -0.419 H7 P0L 86 HH0 HB5 HB5 H 0 1 N N N 6.340 19.781 12.992 3.406 1.324 2.146 H8 P0L 87 HH0 HB5A HB5A H 0 0 N N N 5.716 18.253 12.275 4.302 2.288 0.947 H9 P0L 88 HH0 HE2 HE2 H 0 1 N N N 3.913 15.785 15.836 -0.882 3.195 2.291 H10 P0L 89 HH0 HG4 HG4 H 0 1 N N N 10.095 18.050 6.615 1.900 -2.003 1.133 H11 P0L 90 HH0 HJ2 HJ2 H 0 1 N N N 5.058 16.356 13.710 1.020 1.641 2.463 H12 P0L 91 HH0 HN1A HN1A H 0 0 N N N 12.262 17.834 5.363 2.060 -4.422 0.611 H13 P0L 92 HH0 HN1B HN1B H 0 0 N N N 12.212 19.337 6.345 2.564 -4.095 2.287 H14 P0L 93 HH0 HN1C HN1C H 0 0 N N N 13.153 17.919 6.921 0.956 -4.786 1.960 H15 P0L 94 HH0 HM2 HM2 H 0 1 N N N 11.018 15.832 6.059 -0.105 -2.923 3.242 H16 P0L 95 HH0 HM2A HM2A H 0 0 N N N 11.902 15.811 7.622 1.502 -2.232 3.569 H17 P0L 96 HH0 HM2B HM2B H 0 0 N N N 10.106 15.818 7.606 0.242 -1.232 2.808 H18 P0L 97 HH0 HU1 HU1 H 0 1 N N N 6.367 20.118 15.420 3.162 3.944 -0.417 H19 P0L 98 HH0 HV1 HV1 H 0 1 N N N 5.140 19.578 17.521 1.259 5.497 -0.590 H20 P0L 99 HH0 HN6 HN6 H 0 1 N N N 9.495 17.234 14.667 5.701 1.165 -0.522 H ALA 100 HH0 HA6 HA6 H 0 1 N N N 9.065 14.406 13.942 6.750 -1.308 0.621 HA ALA 101 HH0 HB6 HB6 H 0 1 N N N 11.384 15.158 14.502 7.781 -2.043 -1.511 HB1 ALA 102 HH0 HB6A HB6A H 0 0 N N N 10.833 15.596 16.155 6.005 -2.024 -1.633 HB2 ALA 103 HH0 HB6B HB6B H 0 0 N N N 10.820 13.878 15.630 6.962 -0.714 -2.365 HB3 ALA 104 HH0 HN7 HN7 H 0 1 N N N 7.700 13.144 14.875 9.349 -1.302 -0.092 HN MA 105 HH0 HA7 HA7 H 0 1 N N N 5.803 13.669 16.840 10.322 1.432 -0.416 HA MA 106 HH0 HB7 HB7 H 0 1 N N N 5.834 11.683 15.283 10.853 -0.160 2.134 HB MA 107 HH0 HB7A HB7A H 0 0 N N N 7.205 10.993 16.215 11.602 1.397 1.707 HBA MA 108 HH0 HB7B HB7B H 0 0 N N N 5.595 11.177 16.989 9.851 1.306 2.015 HBB MA 109 HH0 H99 H99 H 0 1 N N N 8.210 13.712 21.366 14.886 0.153 -0.923 HH3 MA 110 HH0 H99A H99A H 0 0 N N N 8.605 12.179 20.518 14.074 -1.364 -0.465 HH3A MA 111 HH0 H99B H99B H 0 0 N N N 9.324 13.727 19.958 13.757 -0.629 -2.055 HH3B MA 112 # # 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 HH0 CA1 C1 SING N N 1 HH0 C1 N1 SING N N 2 HH0 C1 O1 DOUB N N 3 HH0 N1 CA2 SING N N 4 HH0 N1 HN1 SING N N 5 HH0 CA2 C2 SING N N 6 HH0 C2 O2 DOUB N N 7 HH0 C2 N3 SING N N 8 HH0 CA3 C3 SING N N 9 HH0 C3 N5 SING N N 10 HH0 C3 O3 DOUB N N 11 HH0 N3 CA3 SING N N 12 HH0 N3 HN3 SING N N 13 HH0 O5 C5 DOUB N N 14 HH0 CA5 C5 SING N N 15 HH0 C5 N6 SING N N 16 HH0 N5 CA4 SING N N 17 HH0 N5 HN5 SING N N 18 HH0 CA4 P5 SING N N 19 HH0 O11 P5 DOUB N N 20 HH0 P5 OA5 SING N N 21 HH0 P5 O21 SING N N 22 HH0 CA6 C6 SING N N 23 HH0 N7 C6 SING N N 24 HH0 C6 O6 DOUB N N 25 HH0 N6 CA6 SING N N 26 HH0 N6 HN6 SING N N 27 HH0 CA7 C7 SING N N 28 HH0 C7 O7 DOUB N N 29 HH0 C7 O77 SING N N 30 HH0 N7 CA7 SING N N 31 HH0 N7 HN7 SING N N 32 HH0 CE2 CZ DOUB Y N 33 HH0 CV1 CZ SING Y N 34 HH0 CZ HZ SING N N 35 HH0 O21 HO21 SING N N 36 HH0 O77 C99 SING N N 37 HH0 C99 H99 SING N N 38 HH0 C99 H99A SING N N 39 HH0 C99 H99B SING N N 40 HH0 CB1 CA1 SING N N 41 HH0 CA1 HA1 SING N N 42 HH0 CA1 HA1A SING N N 43 HH0 CB2 CA2 SING N N 44 HH0 CA2 HA2 SING N N 45 HH0 CA3 CB3 SING N N 46 HH0 CA3 HA3 SING N N 47 HH0 CB4 CA4 SING N N 48 HH0 CA4 HA4 SING N N 49 HH0 OA5 CA5 SING N N 50 HH0 CA5 CB5 SING N N 51 HH0 CA5 HA5 SING N N 52 HH0 CA6 CB6 SING N N 53 HH0 CA6 HA6 SING N N 54 HH0 CB7 CA7 SING N N 55 HH0 CA7 HA7 SING N N 56 HH0 CZ2 CB1 SING N N 57 HH0 CW1 CB1 SING N N 58 HH0 CB1 HB1 SING N N 59 HH0 CG1 CB2 SING N N 60 HH0 CB2 CG2 SING N N 61 HH0 CB2 HB2 SING N N 62 HH0 CO2 CB3 SING N N 63 HH0 CB3 CP1 SING N N 64 HH0 CB3 HB3 SING N N 65 HH0 CG4 CB4 SING N N 66 HH0 CB4 HB4 SING N N 67 HH0 CB4 HB4A SING N N 68 HH0 CB5 CG5 SING N N 69 HH0 CB5 HB5 SING N N 70 HH0 CB5 HB5A SING N N 71 HH0 CB6 HB6 SING N N 72 HH0 CB6 HB6A SING N N 73 HH0 CB6 HB6B SING N N 74 HH0 CB7 HB7 SING N N 75 HH0 CB7 HB7A SING N N 76 HH0 CB7 HB7B SING N N 77 HH0 CJ2 CE2 SING Y N 78 HH0 CE2 HE2 SING N N 79 HH0 CG1 HG1 SING N N 80 HH0 CG1 HG1A SING N N 81 HH0 CG1 HG1B SING N N 82 HH0 CG2 HG2 SING N N 83 HH0 CG2 HG2A SING N N 84 HH0 CG2 HG2B SING N N 85 HH0 CN1 CG4 SING N N 86 HH0 CM2 CG4 SING N N 87 HH0 CG4 HG4 SING N N 88 HH0 CG5 CJ2 DOUB Y N 89 HH0 CG5 CU1 SING Y N 90 HH0 CJ2 HJ2 SING N N 91 HH0 CM2 HM2 SING N N 92 HH0 CM2 HM2A SING N N 93 HH0 CM2 HM2B SING N N 94 HH0 CN1 HN1A SING N N 95 HH0 CN1 HN1B SING N N 96 HH0 CN1 HN1C SING N N 97 HH0 CO2 HO2 SING N N 98 HH0 CO2 HO2A SING N N 99 HH0 CO2 HO2B SING N N 100 HH0 CP1 HP1 SING N N 101 HH0 CP1 HP1A SING N N 102 HH0 CP1 HP1B SING N N 103 HH0 CU1 CV1 DOUB Y N 104 HH0 CU1 HU1 SING N N 105 HH0 CV1 HV1 SING N N 106 HH0 CW1 HW1 SING N N 107 HH0 CW1 HW1A SING N N 108 HH0 CW1 HW1B SING N N 109 HH0 CZ2 HZ2 SING N N 110 HH0 CZ2 HZ2A SING N N 111 HH0 CZ2 HZ2B SING N N 112 # # 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 HH0 SMILES ACDLabs 12.01 "O=C(OC)C(NC(=O)C(NC(=O)C(OP(=O)(O)C(NC(=O)C(NC(=O)C(NC(=O)CC(C)C)C(C)C)C(C)C)CC(C)C)Cc1ccccc1)C)C" HH0 SMILES_CANONICAL CACTVS 3.370 "COC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)O[P](O)(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C" HH0 SMILES CACTVS 3.370 "COC(=O)[CH](C)NC(=O)[CH](C)NC(=O)[CH](Cc1ccccc1)O[P](O)(=O)[CH](CC(C)C)NC(=O)[CH](NC(=O)[CH](NC(=O)CC(C)C)C(C)C)C(C)C" HH0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@@H](C(=O)N[C@@H](C)C(=O)OC)NC(=O)[C@H](Cc1ccccc1)O[P@](=O)([C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC(C)C)O" HH0 SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)CC(NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)CC(C)C)P(=O)(O)OC(Cc1ccccc1)C(=O)NC(C)C(=O)NC(C)C(=O)OC" HH0 InChI InChI 1.03 "InChI=1S/C36H60N5O10P/c1-20(2)17-28(42)39-30(22(5)6)35(46)41-31(23(7)8)34(45)40-29(18-21(3)4)52(48,49)51-27(19-26-15-13-12-14-16-26)33(44)37-24(9)32(43)38-25(10)36(47)50-11/h12-16,20-25,27,29-31H,17-19H2,1-11H3,(H,37,44)(H,38,43)(H,39,42)(H,40,45)(H,41,46)(H,48,49)/t24-,25-,27-,29+,30-,31-/m0/s1" HH0 InChIKey InChI 1.03 CEPZPGMVMASQKU-ORDNGIEBSA-N # # 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 HH0 "SYSTEMATIC NAME" ACDLabs 12.01 "methyl N-[(2S)-2-({(S)-hydroxy[(1R)-3-methyl-1-{[N-(3-methylbutanoyl)-L-valyl-L-valyl]amino}butyl]phosphoryl}oxy)-3-phenylpropanoyl]-L-alanyl-L-alaninate" HH0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "[(2S)-1-[[(2S)-1-[[(2S)-1-methoxy-1-oxo-propan-2-yl]amino]-1-oxo-propan-2-yl]amino]-1-oxo-3-phenyl-propan-2-yl]oxy-[(1R)-3-methyl-1-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]butyl]phosphinic 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 HH0 "Create component" 2010-11-02 RCSB HH0 "Modify aromatic_flag" 2011-06-04 RCSB HH0 "Modify descriptor" 2011-06-04 RCSB HH0 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HH0 _pdbx_chem_comp_synonyms.name "IVA-VAL-VAL-LEU(P)-(O)PHE-ALA-ALA-OME" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##