data_2Z4 # _chem_comp.id 2Z4 _chem_comp.name "benzyl [(1R)-1-({(1S,2S,3S)-1-benzyl-2-hydroxy-4-({(1S)-1-[(2-hydroxy-4-methoxybenzyl)carbamoyl]-2-methylpropyl}amino)-3-[(4-methoxybenzyl)amino]-4-oxobutyl}carbamoyl)-2,2-dimethylpropyl]carbamate" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C46 H59 N5 O9" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms SDZ283-910 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-08-28 _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 825.989 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2Z4 _chem_comp.pdbx_model_coordinates_details "not provided" _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 1a8g _chem_comp.pdbx_subcomponent_list "PHQ TBG HV8 VAL HV7" _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 2Z4 C1 C1 C 0 1 N N N -6.231 18.084 22.614 5.406 -2.281 0.962 C1 PHQ 1 2Z4 O1 O1 O 0 1 N N N -7.007 18.999 22.315 4.823 -3.322 1.188 O1 PHQ 2 2Z4 O2 O2 O 0 1 N N N -5.140 17.807 21.780 6.730 -2.187 1.191 O2 PHQ 3 2Z4 C2 C2 C 0 1 N N N -5.604 17.093 20.613 7.395 -3.370 1.707 C2 PHQ 4 2Z4 C3 C3 C 0 1 Y N N -4.701 16.493 19.535 8.861 -3.079 1.899 C3 PHQ 5 2Z4 C4 C4 C 0 1 Y N N -3.446 15.958 19.845 9.314 -2.581 3.106 C4 PHQ 6 2Z4 C5 C5 C 0 1 Y N N -2.617 15.445 18.823 10.659 -2.313 3.282 C5 PHQ 7 2Z4 C6 C6 C 0 1 Y N N -3.035 15.472 17.487 11.550 -2.545 2.251 C6 PHQ 8 2Z4 C7 C7 C 0 1 Y N N -4.292 16.002 17.178 11.097 -3.045 1.045 C7 PHQ 9 2Z4 C8 C8 C 0 1 Y N N -5.112 16.509 18.200 9.753 -3.316 0.870 C8 PHQ 10 2Z4 N N1 N 0 1 N N N -6.760 17.067 23.253 4.730 -1.220 0.478 N TBG 11 2Z4 CA C9 C 0 1 N N S -8.140 17.078 23.695 3.291 -1.324 0.224 CA TBG 12 2Z4 CB C10 C 0 1 N N N -8.920 16.179 22.691 2.522 -1.038 1.516 CB TBG 13 2Z4 CG1 C11 C 0 1 N N N -10.320 15.871 23.171 2.755 0.414 1.937 CG1 TBG 14 2Z4 CG2 C12 C 0 1 N N N -9.078 16.939 21.401 1.028 -1.268 1.282 CG2 TBG 15 2Z4 CG3 C13 C 0 1 N N N -8.252 14.829 22.382 3.016 -1.975 2.620 CG3 TBG 16 2Z4 C C14 C 0 1 N N N -8.258 16.620 25.172 2.893 -0.321 -0.829 C TBG 17 2Z4 O O3 O 0 1 N N N -7.960 15.460 25.545 3.655 0.571 -1.135 O TBG 18 2Z4 N1 N2 N 0 1 N N N -8.671 17.529 26.081 1.691 -0.417 -1.431 N HV8 19 2Z4 CA1 C15 C 0 1 N N S -8.607 17.481 27.551 1.275 0.598 -2.402 CA1 HV8 20 2Z4 CB1 C16 C 0 1 N N N -7.556 18.479 28.065 1.830 0.241 -3.782 CB1 HV8 21 2Z4 CG11 C17 C 0 0 Y N N -6.244 18.228 27.348 3.335 0.311 -3.752 CG1 HV8 22 2Z4 CD1 C18 C 0 1 Y N N -5.514 17.073 27.616 4.073 -0.811 -3.420 CD1 HV8 23 2Z4 CD2 C19 C 0 1 Y N N -5.824 19.103 26.344 3.979 1.495 -4.061 CD2 HV8 24 2Z4 CE1 C20 C 0 1 Y N N -4.359 16.777 26.886 5.453 -0.746 -3.392 CE1 HV8 25 2Z4 CE2 C21 C 0 1 Y N N -4.665 18.783 25.620 5.359 1.559 -4.033 CE2 HV8 26 2Z4 CZ1 C22 C 0 1 Y N N -3.921 17.620 25.874 6.097 0.439 -3.696 CZ1 HV8 27 2Z4 CM C23 C 0 1 N N R -9.944 17.755 28.270 -0.253 0.649 -2.464 CM HV8 28 2Z4 OH O5 O 0 1 N N N -10.775 18.588 27.483 -0.756 -0.627 -2.864 OH HV8 29 2Z4 N2 N3 N 0 1 N N N -11.132 15.891 27.156 -0.290 2.319 -0.673 N2 HV8 30 2Z4 CA2 C24 C 0 1 N N R -10.728 16.470 28.444 -0.808 1.007 -1.084 CA2 HV8 31 2Z4 CB2 C25 C 0 1 N N N -12.416 15.235 26.946 -0.319 2.461 0.789 CB2 HV8 32 2Z4 CG21 C26 C 0 0 Y N N -12.814 14.176 27.951 0.094 3.861 1.166 CG2 HV8 33 2Z4 CD4 C27 C 0 1 Y N N -12.173 12.958 27.897 -0.861 4.854 1.281 CD4 HV8 34 2Z4 CE3 C28 C 0 1 Y N N -12.450 11.978 28.840 -0.486 6.138 1.626 CE3 HV8 35 2Z4 CD3 C29 C 0 1 Y N N -13.748 14.440 28.946 1.426 4.148 1.400 CD3 HV8 36 2Z4 CE4 C30 C 0 1 Y N N -14.038 13.455 29.893 1.806 5.431 1.746 CE4 HV8 37 2Z4 CZ2 C31 C 0 1 Y N N -13.368 12.223 29.843 0.851 6.430 1.857 CZ2 HV8 38 2Z4 OE2 O6 O 0 1 N N N -13.506 11.229 30.804 1.222 7.693 2.196 OE2 HV8 39 2Z4 CM2 C32 C 0 1 N N N -14.754 11.109 31.528 2.615 7.921 2.418 CM2 HV8 40 2Z4 C9 C33 C 0 1 N N N -10.410 15.680 29.749 -2.313 1.057 -1.145 C HV8 41 2Z4 O3 O7 O 0 1 N N N -9.582 14.744 29.737 -2.876 2.109 -1.361 O HV8 42 2Z4 N3 N4 N 0 1 N N N -11.044 15.911 30.896 -3.032 -0.068 -0.960 N VAL 43 2Z4 CA3 C34 C 0 1 N N S -10.605 15.310 32.149 -4.495 -0.019 -1.020 CA VAL 44 2Z4 CC C35 C 0 1 N N N -11.916 14.985 32.789 -5.069 -1.157 -0.216 C VAL 45 2Z4 O4 O9 O 0 1 N N N -12.683 15.893 33.119 -4.349 -2.059 0.157 O VAL 46 2Z4 CB3 C36 C 0 1 N N N -9.825 16.319 33.054 -4.951 -0.142 -2.475 CB VAL 47 2Z4 CG12 C37 C 0 0 N N N -9.389 15.651 34.307 -4.465 1.075 -3.266 CG1 VAL 48 2Z4 CG22 C38 C 0 0 N N N -8.578 16.829 32.368 -4.364 -1.415 -3.088 CG2 VAL 49 2Z4 N4 N5 N 0 1 N N N -12.216 13.729 32.958 -6.382 -1.173 0.087 N HV7 50 2Z4 CB4 C39 C 0 1 N N N -13.306 13.374 33.823 -6.919 -2.220 0.960 CB HV7 51 2Z4 CG C40 C 0 1 Y N N -12.821 12.451 34.915 -8.401 -2.013 1.140 CG HV7 52 2Z4 CD11 C41 C 0 0 Y N N -12.135 12.934 36.050 -9.284 -2.429 0.154 CD1 HV7 53 2Z4 CE11 C42 C 0 0 Y N N -11.798 12.039 37.068 -10.648 -2.238 0.321 CE1 HV7 54 2Z4 CD21 C43 C 0 0 Y N N -13.157 11.090 34.810 -8.879 -1.413 2.290 CD2 HV7 55 2Z4 CE21 C44 C 0 0 Y N N -12.816 10.195 35.832 -10.237 -1.222 2.458 CE2 HV7 56 2Z4 CZ C45 C 0 1 Y N N -12.147 10.671 36.970 -11.124 -1.631 1.473 CZ HV7 57 2Z4 OE O11 O 0 1 N N N -11.866 9.747 37.976 -12.460 -1.442 1.639 OE HV7 58 2Z4 CM1 C46 C 0 1 N N N -11.701 10.251 39.304 -12.880 -0.811 2.850 CM HV7 59 2Z4 OH1 O12 O 0 1 N N N -11.765 14.299 36.195 -8.814 -3.023 -0.974 OH HV7 60 2Z4 H21 H2 H 0 1 N N N -6.161 16.235 21.017 6.951 -3.648 2.663 H21 PHQ 61 2Z4 H22 H3 H 0 1 N N N -6.089 17.905 20.051 7.277 -4.191 1.000 H22 PHQ 62 2Z4 H41 H4 H 0 1 N N N -3.109 15.937 20.871 8.618 -2.399 3.911 H41 PHQ 63 2Z4 H51 H5 H 0 1 N N N -1.653 15.028 19.074 11.013 -1.923 4.225 H51 PHQ 64 2Z4 H61 H6 H 0 1 N N N -2.395 15.089 16.706 12.601 -2.336 2.389 H61 PHQ 65 2Z4 H71 H7 H 0 1 N N N -4.632 16.022 16.153 11.794 -3.226 0.239 H71 PHQ 66 2Z4 H81 H8 H 0 1 N N N -6.079 16.919 17.949 9.399 -3.710 -0.071 H81 PHQ 67 2Z4 H H9 H 0 1 N N N -6.196 16.263 23.440 5.195 -0.389 0.298 H TBG 68 2Z4 HA H11 H 0 1 N N N -8.571 18.090 23.692 3.055 -2.329 -0.124 HA TBG 69 2Z4 HG11 H12 H 0 0 N N N -10.324 15.796 24.268 2.404 1.082 1.150 HG11 TBG 70 2Z4 HG12 H13 H 0 0 N N N -11.001 16.676 22.856 2.208 0.618 2.857 HG12 TBG 71 2Z4 HG13 H14 H 0 0 N N N -10.654 14.917 22.738 3.820 0.578 2.103 HG13 TBG 72 2Z4 HG21 H15 H 0 0 N N N -9.117 18.018 21.613 0.843 -2.332 1.135 HG21 TBG 73 2Z4 HG22 H16 H 0 0 N N N -8.223 16.725 20.743 0.467 -0.918 2.148 HG22 TBG 74 2Z4 HG23 H17 H 0 0 N N N -10.010 16.629 20.905 0.710 -0.718 0.396 HG23 TBG 75 2Z4 HG31 H18 H 0 0 N N N -8.092 14.738 21.297 4.081 -1.811 2.787 HG31 TBG 76 2Z4 HG32 H19 H 0 0 N N N -7.284 14.772 22.901 2.469 -1.771 3.541 HG32 TBG 77 2Z4 HG33 H20 H 0 0 N N N -8.902 14.011 22.727 2.850 -3.010 2.320 HG33 TBG 78 2Z4 HN1 H22 H 0 1 N N N -9.081 18.357 25.699 1.101 -1.157 -1.220 HN1 HV8 79 2Z4 HA1 H24 H 0 1 N N N -8.333 16.443 27.790 1.659 1.572 -2.097 HA1 HV8 80 2Z4 HB11 H25 H 0 0 N N N -7.895 19.507 27.867 1.519 -0.769 -4.049 HB11 HV8 81 2Z4 HB12 H26 H 0 0 N N N -7.418 18.348 29.148 1.449 0.946 -4.521 HB12 HV8 82 2Z4 HD1 H27 H 0 1 N N N -5.843 16.400 28.394 3.570 -1.737 -3.183 HD1 HV8 83 2Z4 HD2 H28 H 0 1 N N N -6.378 20.005 26.130 3.403 2.369 -4.324 HD2 HV8 84 2Z4 HE1 H29 H 0 1 N N N -3.800 15.881 27.112 6.030 -1.622 -3.133 HE1 HV8 85 2Z4 HE2 H30 H 0 1 N N N -4.334 19.454 24.841 5.862 2.484 -4.275 HE2 HV8 86 2Z4 HZ1 H31 H 0 1 N N N -3.036 17.389 25.300 7.175 0.489 -3.674 HZ1 HV8 87 2Z4 HM H32 H 0 1 N N N -9.691 18.220 29.234 -0.562 1.404 -3.187 HM HV8 88 2Z4 HOH H33 H 0 1 N N N -10.961 19.390 27.958 -0.518 -1.349 -2.265 HOH HV8 89 2Z4 HN2 H34 H 0 1 N N N -11.120 16.655 26.511 0.640 2.470 -1.033 HN2 HV8 90 2Z4 HA2 H35 H 0 1 N N N -11.761 16.593 28.801 -0.498 0.251 -0.361 HA2 HV8 91 2Z4 HB21 H36 H 0 0 N N N -13.188 16.018 26.978 -1.328 2.269 1.154 HB21 HV8 92 2Z4 HB22 H37 H 0 0 N N N -12.320 14.706 25.986 0.372 1.746 1.237 HB22 HV8 93 2Z4 HD4 H38 H 0 1 N N N -11.451 12.765 27.117 -1.901 4.626 1.102 HD4 HV8 94 2Z4 HE3 H39 H 0 1 N N N -11.948 11.023 28.790 -1.232 6.913 1.716 HE3 HV8 95 2Z4 HD3 H40 H 0 1 N N N -14.245 15.398 28.987 2.169 3.370 1.312 HD3 HV8 96 2Z4 HE4 H41 H 0 1 N N N -14.775 13.641 30.660 2.847 5.655 1.929 HE4 HV8 97 2Z4 HM21 H42 H 0 0 N N N -14.550 11.079 32.609 2.963 7.285 3.233 HM21 HV8 98 2Z4 HM22 H43 H 0 0 N N N -15.395 11.974 31.300 3.172 7.686 1.511 HM22 HV8 99 2Z4 HM23 H44 H 0 0 N N N -15.266 10.183 31.225 2.775 8.967 2.681 HM23 HV8 100 2Z4 H1 H46 H 0 1 N N N -11.843 16.513 30.898 -2.582 -0.909 -0.788 H VAL 101 2Z4 HA3 H48 H 0 1 N N N -9.920 14.463 32.001 -4.844 0.928 -0.609 HA VAL 102 2Z4 HB H49 H 0 1 N N N -10.509 17.155 33.262 -6.039 -0.188 -2.513 HB VAL 103 2Z4 HG14 H50 H 0 0 N N N -9.281 14.571 34.129 -3.378 1.051 -3.338 HG11 VAL 104 2Z4 HG15 H51 H 0 0 N N N -8.423 16.068 34.627 -4.896 1.054 -4.267 HG12 VAL 105 2Z4 HG16 H52 H 0 0 N N N -10.140 15.820 35.093 -4.775 1.987 -2.756 HG13 VAL 106 2Z4 HG24 H53 H 0 0 N N N -8.775 16.953 31.293 -4.710 -2.282 -2.524 HG21 VAL 107 2Z4 HG25 H54 H 0 0 N N N -8.291 17.798 32.802 -4.689 -1.503 -4.125 HG22 VAL 108 2Z4 HG26 H55 H 0 0 N N N -7.760 16.107 32.510 -3.276 -1.368 -3.050 HG23 VAL 109 2Z4 HN11 H57 H 0 0 N N N -11.692 13.018 32.489 -6.971 -0.492 -0.272 HN1 HV7 110 2Z4 HB1 H59 H 0 1 N N N -13.722 14.286 34.276 -6.742 -3.196 0.508 HB1 HV7 111 2Z4 HB2 H60 H 0 1 N N N -14.081 12.861 33.235 -6.425 -2.174 1.930 HB2 HV7 112 2Z4 HE11 H61 H 0 0 N N N -11.266 12.394 37.938 -11.337 -2.561 -0.445 HE1 HV7 113 2Z4 HD21 H62 H 0 0 N N N -13.681 10.732 33.936 -8.190 -1.093 3.058 HD2 HV7 114 2Z4 HE21 H63 H 0 0 N N N -13.066 9.148 35.745 -10.608 -0.753 3.358 HE2 HV7 115 2Z4 HM1 H64 H 0 1 N N N -11.659 9.411 40.013 -12.561 -1.411 3.702 HM1 HV7 116 2Z4 HM2 H65 H 0 1 N N N -10.767 10.828 39.363 -12.433 0.181 2.916 HM2 HV7 117 2Z4 HM3 H66 H 0 1 N N N -12.551 10.902 39.557 -13.966 -0.721 2.855 HM3 HV7 118 2Z4 HOH1 H67 H 0 0 N N N -11.682 14.509 37.118 -8.740 -3.985 -0.910 HOH HV7 119 # # 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 2Z4 C1 O1 DOUB N N 1 2Z4 C1 O2 SING N N 2 2Z4 O2 C2 SING N N 3 2Z4 C2 C3 SING N N 4 2Z4 C2 H21 SING N N 5 2Z4 C2 H22 SING N N 6 2Z4 C3 C4 DOUB Y N 7 2Z4 C3 C8 SING Y N 8 2Z4 C4 C5 SING Y N 9 2Z4 C4 H41 SING N N 10 2Z4 C5 C6 DOUB Y N 11 2Z4 C5 H51 SING N N 12 2Z4 C6 C7 SING Y N 13 2Z4 C6 H61 SING N N 14 2Z4 C7 C8 DOUB Y N 15 2Z4 C7 H71 SING N N 16 2Z4 C8 H81 SING N N 17 2Z4 N CA SING N N 18 2Z4 N H SING N N 19 2Z4 CA CB SING N N 20 2Z4 CA C SING N N 21 2Z4 CA HA SING N N 22 2Z4 CB CG1 SING N N 23 2Z4 CB CG2 SING N N 24 2Z4 CB CG3 SING N N 25 2Z4 CG1 HG11 SING N N 26 2Z4 CG1 HG12 SING N N 27 2Z4 CG1 HG13 SING N N 28 2Z4 CG2 HG21 SING N N 29 2Z4 CG2 HG22 SING N N 30 2Z4 CG2 HG23 SING N N 31 2Z4 CG3 HG31 SING N N 32 2Z4 CG3 HG32 SING N N 33 2Z4 CG3 HG33 SING N N 34 2Z4 C O DOUB N N 35 2Z4 N1 CA1 SING N N 36 2Z4 N1 HN1 SING N N 37 2Z4 CA1 CB1 SING N N 38 2Z4 CA1 CM SING N N 39 2Z4 CA1 HA1 SING N N 40 2Z4 CB1 CG11 SING N N 41 2Z4 CB1 HB11 SING N N 42 2Z4 CB1 HB12 SING N N 43 2Z4 CG11 CD1 DOUB Y N 44 2Z4 CG11 CD2 SING Y N 45 2Z4 CD1 CE1 SING Y N 46 2Z4 CD1 HD1 SING N N 47 2Z4 CD2 CE2 DOUB Y N 48 2Z4 CD2 HD2 SING N N 49 2Z4 CE1 CZ1 DOUB Y N 50 2Z4 CE1 HE1 SING N N 51 2Z4 CE2 CZ1 SING Y N 52 2Z4 CE2 HE2 SING N N 53 2Z4 CZ1 HZ1 SING N N 54 2Z4 CM OH SING N N 55 2Z4 CM CA2 SING N N 56 2Z4 CM HM SING N N 57 2Z4 OH HOH SING N N 58 2Z4 N2 CA2 SING N N 59 2Z4 N2 CB2 SING N N 60 2Z4 N2 HN2 SING N N 61 2Z4 CA2 C9 SING N N 62 2Z4 CA2 HA2 SING N N 63 2Z4 CB2 CG21 SING N N 64 2Z4 CB2 HB21 SING N N 65 2Z4 CB2 HB22 SING N N 66 2Z4 CG21 CD4 DOUB Y N 67 2Z4 CG21 CD3 SING Y N 68 2Z4 CD4 CE3 SING Y N 69 2Z4 CD4 HD4 SING N N 70 2Z4 CE3 CZ2 DOUB Y N 71 2Z4 CE3 HE3 SING N N 72 2Z4 CD3 CE4 DOUB Y N 73 2Z4 CD3 HD3 SING N N 74 2Z4 CE4 CZ2 SING Y N 75 2Z4 CE4 HE4 SING N N 76 2Z4 CZ2 OE2 SING N N 77 2Z4 OE2 CM2 SING N N 78 2Z4 CM2 HM21 SING N N 79 2Z4 CM2 HM22 SING N N 80 2Z4 CM2 HM23 SING N N 81 2Z4 C9 O3 DOUB N N 82 2Z4 N3 CA3 SING N N 83 2Z4 N3 H1 SING N N 84 2Z4 CA3 CC SING N N 85 2Z4 CA3 CB3 SING N N 86 2Z4 CA3 HA3 SING N N 87 2Z4 CC O4 DOUB N N 88 2Z4 CB3 CG12 SING N N 89 2Z4 CB3 CG22 SING N N 90 2Z4 CB3 HB SING N N 91 2Z4 CG12 HG14 SING N N 92 2Z4 CG12 HG15 SING N N 93 2Z4 CG12 HG16 SING N N 94 2Z4 CG22 HG24 SING N N 95 2Z4 CG22 HG25 SING N N 96 2Z4 CG22 HG26 SING N N 97 2Z4 N4 CB4 SING N N 98 2Z4 N4 HN11 SING N N 99 2Z4 CB4 CG SING N N 100 2Z4 CB4 HB1 SING N N 101 2Z4 CB4 HB2 SING N N 102 2Z4 CG CD11 DOUB Y N 103 2Z4 CG CD21 SING Y N 104 2Z4 CD11 CE11 SING Y N 105 2Z4 CD11 OH1 SING N N 106 2Z4 CE11 CZ DOUB Y N 107 2Z4 CE11 HE11 SING N N 108 2Z4 CD21 CE21 DOUB Y N 109 2Z4 CD21 HD21 SING N N 110 2Z4 CE21 CZ SING Y N 111 2Z4 CE21 HE21 SING N N 112 2Z4 CZ OE SING N N 113 2Z4 OE CM1 SING N N 114 2Z4 CM1 HM1 SING N N 115 2Z4 CM1 HM2 SING N N 116 2Z4 CM1 HM3 SING N N 117 2Z4 OH1 HOH1 SING N N 118 2Z4 C1 N SING N N 119 2Z4 C N1 SING N N 120 2Z4 C9 N3 SING N N 121 2Z4 CC N4 SING N N 122 # # 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 2Z4 SMILES ACDLabs 10.04 "O=C(OCc1ccccc1)NC(C(=O)NC(Cc2ccccc2)C(O)C(NCc3ccc(OC)cc3)C(=O)NC(C(=O)NCc4ccc(OC)cc4O)C(C)C)C(C)(C)C" 2Z4 SMILES_CANONICAL CACTVS 3.341 "COc1ccc(CN[C@H]([C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)(C)C)C(=O)N[C@@H](C(C)C)C(=O)NCc4ccc(OC)cc4O)cc1" 2Z4 SMILES CACTVS 3.341 "COc1ccc(CN[CH]([CH](O)[CH](Cc2ccccc2)NC(=O)[CH](NC(=O)OCc3ccccc3)C(C)(C)C)C(=O)N[CH](C(C)C)C(=O)NCc4ccc(OC)cc4O)cc1" 2Z4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)[C@@H](C(=O)NCc1ccc(cc1O)OC)NC(=O)[C@@H]([C@@H]([C@H](Cc2ccccc2)NC(=O)[C@H](C(C)(C)C)NC(=O)OCc3ccccc3)O)NCc4ccc(cc4)OC" 2Z4 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)C(C(=O)NCc1ccc(cc1O)OC)NC(=O)C(C(C(Cc2ccccc2)NC(=O)C(C(C)(C)C)NC(=O)OCc3ccccc3)O)NCc4ccc(cc4)OC" 2Z4 InChI InChI 1.03 "InChI=1S/C46H59N5O9/c1-29(2)38(42(54)48-27-33-20-23-35(59-7)25-37(33)52)50-43(55)39(47-26-31-18-21-34(58-6)22-19-31)40(53)36(24-30-14-10-8-11-15-30)49-44(56)41(46(3,4)5)51-45(57)60-28-32-16-12-9-13-17-32/h8-23,25,29,36,38-41,47,52-53H,24,26-28H2,1-7H3,(H,48,54)(H,49,56)(H,50,55)(H,51,57)/t36-,38-,39+,40+,41+/m0/s1" 2Z4 InChIKey InChI 1.03 YRESVHUBNCFVEW-FSYSLULESA-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 2Z4 "SYSTEMATIC NAME" ACDLabs 10.04 "benzyl [(1S)-1-({(1S,2R,3R)-1-benzyl-2-hydroxy-4-({(1S)-1-[(2-hydroxy-4-methoxybenzyl)carbamoyl]-2-methylpropyl}amino)-3-[(4-methoxybenzyl)amino]-4-oxobutyl}carbamoyl)-2,2-dimethylpropyl]carbamate" 2Z4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "phenylmethyl N-[(2S)-1-[[(2S,3R,4R)-3-hydroxy-5-[[(2S)-1-[(2-hydroxy-4-methoxy-phenyl)methylamino]-3-methyl-1-oxo-butan-2-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenyl-pentan-2-yl]amino]-3,3-dimethyl-1-oxo-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 2Z4 "Create component" 2008-08-28 RCSB 2Z4 "Modify aromatic_flag" 2011-06-04 RCSB 2Z4 "Modify descriptor" 2011-06-04 RCSB 2Z4 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 2Z4 _pdbx_chem_comp_synonyms.name SDZ283-910 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##