data_A77 # _chem_comp.id A77 _chem_comp.name "N-{1-BENZYL-(2R,3S)-2,3-DIHYDROXY-4-[3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C44 H58 N8 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 794.981 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A77 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1HVI _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 A77 C1 C1 C 0 1 N N N 3.484 3.332 10.744 -0.985 1.538 -6.633 C1 A77 1 A77 O2 O2 O 0 1 N N N 3.336 4.024 11.730 -1.351 2.654 -6.320 O2 A77 2 A77 N3 N3 N 0 1 N N N 3.986 3.834 9.598 -0.969 1.173 -7.930 N3 A77 3 A77 C4 C4 C 0 1 N N N 4.186 3.015 8.397 -1.409 2.115 -8.962 C4 A77 4 A77 C5 C5 C 0 1 N N N 4.366 5.248 9.533 -0.512 -0.166 -8.309 C5 A77 5 A77 C6 C6 C 0 1 Y N N 5.860 5.489 9.574 -1.684 -1.113 -8.317 C6 A77 6 A77 C7 C7 C 0 1 Y N N 6.595 5.555 8.390 -1.487 -2.440 -8.648 C7 A77 7 A77 N8 N8 N 0 1 Y N N 6.404 5.681 10.778 -2.884 -0.667 -8.004 N8 A77 8 A77 C9 C9 C 0 1 Y N N 7.951 5.862 8.490 -2.571 -3.304 -8.652 C9 A77 9 A77 C10 C10 C 0 1 Y N N 7.702 5.966 10.862 -3.939 -1.458 -8.002 C10 A77 10 A77 C11 C11 C 0 1 Y N N 8.525 6.077 9.751 -3.819 -2.797 -8.322 C11 A77 11 A77 N21 N21 N 0 1 N N N 3.165 2.047 10.748 -0.594 0.666 -5.683 N21 A77 12 A77 C22 C22 C 0 1 N N S 2.786 1.298 11.960 -0.720 1.020 -4.267 C22 A77 13 A77 C23 C23 C 0 1 N N N 3.932 0.378 12.380 0.361 0.330 -3.477 C23 A77 14 A77 O24 O24 O 0 1 N N N 4.028 -0.768 11.974 0.890 -0.668 -3.918 O24 A77 15 A77 C25 C25 C 0 1 N N N 1.469 0.526 11.740 -2.090 0.575 -3.750 C25 A77 16 A77 C26 C26 C 0 1 N N N 1.041 -0.268 12.988 -3.188 1.346 -4.487 C26 A77 17 A77 C27 C27 C 0 1 N N N 0.334 1.457 11.293 -2.266 -0.924 -3.997 C27 A77 18 A77 N37 N37 N 0 1 N N N 4.847 0.937 13.183 0.742 0.823 -2.282 N37 A77 19 A77 C38 C38 C 0 1 N N S 6.139 0.294 13.554 1.866 0.216 -1.564 C38 A77 20 A77 C39 C39 C 0 1 N N N 7.277 1.214 13.081 3.167 0.908 -1.976 C39 A77 21 A77 C40 C40 C 0 1 Y N N 7.580 1.130 11.622 3.374 0.746 -3.460 C40 A77 22 A77 C41 C41 C 0 1 Y N N 7.184 2.149 10.761 2.867 1.689 -4.335 C41 A77 23 A77 C42 C42 C 0 1 Y N N 7.454 2.042 9.393 3.056 1.541 -5.696 C42 A77 24 A77 C43 C43 C 0 1 Y N N 8.129 0.929 8.897 3.752 0.451 -6.183 C43 A77 25 A77 C44 C44 C 0 1 Y N N 8.534 -0.080 9.783 4.260 -0.491 -5.308 C44 A77 26 A77 C45 C45 C 0 1 Y N N 8.255 0.017 11.147 4.075 -0.341 -3.947 C45 A77 27 A77 C46 C46 C 0 1 N N S 6.246 0.164 15.076 1.656 0.380 -0.058 C46 A77 28 A77 O47 O47 O 0 1 N N N 7.473 -0.492 15.358 1.580 1.770 0.264 O47 A77 29 A77 O48 O48 O 0 1 N N N 5.129 -0.172 17.213 2.906 -1.643 0.369 O48 A77 30 A77 C49 C49 C 0 1 N N R 5.012 -0.427 15.813 2.830 -0.252 0.691 C49 A77 31 A77 N50 N50 N 0 1 N N N 5.754 -2.802 16.209 1.375 -0.751 2.593 N50 A77 32 A77 C51 C51 C 0 1 N N S 4.738 -1.926 15.594 2.621 -0.089 2.198 C51 A77 33 A77 C52 C52 C 0 1 N N N 3.349 -2.327 16.127 3.794 -0.722 2.948 C52 A77 34 A77 C53 C53 C 0 1 Y N N 3.072 -3.822 16.090 3.588 -0.561 4.432 C53 A77 35 A77 C54 C54 C 0 1 Y N N 3.253 -4.613 17.238 2.909 -1.531 5.145 C54 A77 36 A77 C55 C55 C 0 1 Y N N 3.044 -6.000 17.178 2.720 -1.383 6.506 C55 A77 37 A77 C56 C56 C 0 1 Y N N 2.644 -6.619 15.985 3.210 -0.265 7.155 C56 A77 38 A77 C57 C57 C 0 1 Y N N 2.442 -5.838 14.845 3.889 0.704 6.442 C57 A77 39 A77 C58 C58 C 0 1 Y N N 2.658 -4.449 14.899 4.082 0.554 5.082 C58 A77 40 A77 N81 N81 N 0 1 N N N 6.910 -5.919 16.684 -0.778 -0.740 5.535 N81 A77 41 A77 C82 C82 C 0 1 N N S 7.418 -4.588 16.402 -0.553 -1.029 4.117 C82 A77 42 A77 C83 C83 C 0 1 N N N 6.432 -3.755 15.559 0.665 -0.283 3.639 C83 A77 43 A77 O84 O84 O 0 1 N N N 6.313 -3.944 14.365 1.008 0.737 4.197 O84 A77 44 A77 C85 C85 C 0 1 N N N 8.809 -4.660 15.732 -1.772 -0.586 3.306 C85 A77 45 A77 C86 C86 C 0 1 N N N 9.366 -3.253 15.463 -1.936 0.930 3.419 C86 A77 46 A77 C87 C87 C 0 1 N N N 9.817 -5.422 16.589 -1.575 -0.969 1.838 C87 A77 47 A77 C97 C97 C 0 1 N N N 6.768 -6.393 17.922 -1.359 -1.663 6.327 C97 A77 48 A77 O98 O98 O 0 1 N N N 7.143 -5.764 18.901 -1.631 -2.761 5.882 O98 A77 49 A77 N99 N99 N 0 1 N N N 6.226 -7.635 18.023 -1.638 -1.368 7.612 N99 A77 50 A77 C2 C2 C 0 1 N N N 5.791 -8.392 16.839 -2.291 -2.363 8.467 C2 A77 51 A77 C3 C3 C 0 1 N N N 5.994 -8.253 19.345 -1.289 -0.053 8.155 C3 A77 52 A77 C8 C8 C 0 1 Y N N 4.644 -7.870 19.906 -2.441 0.896 7.950 C8 A77 53 A77 C12 C12 C 0 1 Y N N 3.555 -8.734 19.771 -2.335 2.203 8.387 C12 A77 54 A77 N10 N10 N 0 1 Y N N 4.555 -6.668 20.511 -3.537 0.472 7.351 N10 A77 55 A77 C13 C13 C 0 1 Y N N 2.317 -8.344 20.282 -3.400 3.069 8.193 C13 A77 56 A77 C14 C14 C 0 1 Y N N 3.355 -6.296 20.983 -4.572 1.266 7.155 C14 A77 57 A77 C15 C15 C 0 1 Y N N 2.211 -7.098 20.901 -4.538 2.585 7.565 C15 A77 58 A77 H12 H12 H 0 1 N N N 4.667 3.580 7.598 -1.624 3.081 -8.504 H12 A77 59 A77 H13 H13 H 0 1 N N N 4.810 2.149 8.614 -0.622 2.233 -9.706 H13 A77 60 A77 H14 H14 H 0 1 N N N 3.225 2.666 8.023 -2.309 1.733 -9.443 H14 A77 61 A77 H15 H15 H 0 1 N N N 3.907 5.824 10.334 -0.066 -0.130 -9.303 H15 A77 62 A77 H16 H16 H 0 1 N N N 3.959 5.675 8.617 0.230 -0.513 -7.590 H16 A77 63 A77 H17 H17 H 0 1 N N N 6.139 5.337 7.444 -0.500 -2.801 -8.900 H17 A77 64 A77 H18 H18 H 0 1 N N N 8.569 5.915 7.598 -2.448 -4.346 -8.907 H18 A77 65 A77 H19 H19 H 0 1 N N N 8.128 6.112 11.847 -4.908 -1.056 -7.744 H19 A77 66 A77 H20 H20 H 0 1 N N N 9.576 6.313 9.868 -4.687 -3.441 -8.316 H20 A77 67 A77 H28 H28 H 0 1 N N N 3.241 1.576 9.866 -0.229 -0.195 -5.936 H28 A77 68 A77 H29 H29 H 0 1 N N N 2.622 1.990 12.785 -0.622 2.099 -4.152 H29 A77 69 A77 H30 H30 H 0 1 N N N 1.633 -0.191 10.932 -2.159 0.777 -2.681 H30 A77 70 A77 H31 H31 H 0 1 N N N 0.066 -0.731 12.847 -4.164 1.029 -4.119 H31 A77 71 A77 H32 H32 H 0 1 N N N 1.750 -1.060 13.233 -3.063 2.414 -4.310 H32 A77 72 A77 H33 H33 H 0 1 N N N 0.958 0.383 13.857 -3.119 1.143 -5.556 H33 A77 73 A77 H34 H34 H 0 1 N N N 0.103 2.195 12.063 -2.257 -1.119 -5.070 H34 A77 74 A77 H35 H35 H 0 1 N N N 0.588 1.995 10.378 -1.450 -1.468 -3.522 H35 A77 75 A77 H36 H36 H 0 1 N N N -0.572 0.888 11.090 -3.216 -1.252 -3.577 H36 A77 76 A77 H59 H59 H 0 1 N N N 4.679 1.879 13.475 0.272 1.579 -1.897 H59 A77 77 A77 H60 H60 H 0 1 N N N 6.217 -0.701 13.103 1.924 -0.843 -1.810 H60 A77 78 A77 H61 H61 H 0 1 N N N 8.220 1.029 13.592 3.109 1.968 -1.731 H61 A77 79 A77 H62 H62 H 0 1 N N N 7.032 2.243 13.345 4.003 0.456 -1.442 H62 A77 80 A77 H63 H63 H 0 1 N N N 6.655 3.007 11.151 2.322 2.541 -3.955 H63 A77 81 A77 H64 H64 H 0 1 N N N 7.143 2.817 8.711 2.659 2.277 -6.380 H64 A77 82 A77 H65 H65 H 0 1 N N N 8.332 0.846 7.838 3.900 0.335 -7.247 H65 A77 83 A77 H66 H66 H 0 1 N N N 9.064 -0.940 9.402 4.804 -1.343 -5.688 H66 A77 84 A77 H67 H67 H 0 1 N N N 8.558 -0.759 11.833 4.471 -1.077 -3.263 H67 A77 85 A77 H68 H68 H 0 1 N N N 6.390 1.176 15.462 0.729 -0.111 0.235 H68 A77 86 A77 H69 H69 H 0 1 N N N 7.923 -0.554 14.510 2.418 2.167 -0.011 H69 A77 87 A77 H70 H70 H 0 1 N N N 5.952 -0.638 17.406 2.069 -2.040 0.645 H70 A77 88 A77 H71 H71 H 0 1 N N N 4.126 0.137 15.516 3.757 0.239 0.398 H71 A77 89 A77 H72 H72 H 0 1 N N N 5.859 -2.796 17.199 1.060 -1.525 2.101 H72 A77 90 A77 H73 H73 H 0 1 N N N 4.726 -2.084 14.514 2.562 0.971 2.444 H73 A77 91 A77 H74 H74 H 0 1 N N N 2.565 -1.805 15.575 3.852 -1.783 2.702 H74 A77 92 A77 H75 H75 H 0 1 N N N 3.244 -1.997 17.160 4.721 -0.230 2.654 H75 A77 93 A77 H76 H76 H 0 1 N N N 3.576 -4.155 18.164 2.526 -2.405 4.638 H76 A77 94 A77 H77 H77 H 0 1 N N N 3.197 -6.593 18.060 2.189 -2.141 7.063 H77 A77 95 A77 H78 H78 H 0 1 N N N 2.499 -7.692 15.949 3.061 -0.149 8.218 H78 A77 96 A77 H79 H79 H 0 1 N N N 2.125 -6.298 13.922 4.272 1.578 6.949 H79 A77 97 A77 H80 H80 H 0 1 N N N 2.512 -3.846 14.014 4.614 1.312 4.525 H80 A77 98 A77 H88 H88 H 0 1 N N N 6.620 -6.524 15.943 -0.510 0.115 5.904 H88 A77 99 A77 H89 H89 H 0 1 N N N 7.536 -4.035 17.334 -0.398 -2.100 3.984 H89 A77 100 A77 H90 H90 H 0 1 N N N 8.709 -5.182 14.779 -2.665 -1.078 3.693 H90 A77 101 A77 H91 H91 H 0 1 N N N 10.376 -3.302 15.056 -2.804 1.246 2.841 H91 A77 102 A77 H92 H92 H 0 1 N N N 8.754 -2.713 14.743 -2.076 1.203 4.465 H92 A77 103 A77 H93 H93 H 0 1 N N N 9.406 -2.664 16.380 -1.043 1.422 3.031 H93 A77 104 A77 H94 H94 H 0 1 N N N 9.938 -4.949 17.565 -0.739 -0.405 1.424 H94 A77 105 A77 H95 H95 H 0 1 N N N 9.500 -6.452 16.748 -1.364 -2.036 1.766 H95 A77 106 A77 H96 H96 H 0 1 N N N 10.794 -5.454 16.106 -2.481 -0.740 1.277 H96 A77 107 A77 H1 H1 H 0 1 N N N 6.654 -8.752 16.279 -2.390 -3.301 7.921 H1 A77 108 A77 H10 H10 H 0 1 N N N 5.184 -7.776 16.176 -1.689 -2.525 9.361 H10 A77 109 A77 H11 H11 H 0 1 N N N 5.185 -9.254 17.120 -3.279 -2.003 8.754 H11 A77 110 A77 H2 H2 H 0 1 N N N 6.762 -7.948 20.051 -1.078 -0.143 9.220 H2 A77 111 A77 H3 H3 H 0 1 N N N 6.067 -9.337 19.267 -0.407 0.329 7.641 H3 A77 112 A77 H4 H4 H 0 1 N N N 3.667 -9.663 19.244 -1.434 2.546 8.873 H4 A77 113 A77 H5 H5 H 0 1 N N N 1.446 -8.984 20.186 -3.346 4.095 8.524 H5 A77 114 A77 H6 H6 H 0 1 N N N 3.271 -5.323 21.450 -5.454 0.881 6.665 H6 A77 115 A77 H7 H7 H 0 1 N N N 1.267 -6.748 21.299 -5.387 3.231 7.398 H7 A77 116 # 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 A77 C1 O2 DOUB N N 1 A77 C1 N3 SING N N 2 A77 C1 N21 SING N N 3 A77 N3 C4 SING N N 4 A77 N3 C5 SING N N 5 A77 C4 H12 SING N N 6 A77 C4 H13 SING N N 7 A77 C4 H14 SING N N 8 A77 C5 C6 SING N N 9 A77 C5 H15 SING N N 10 A77 C5 H16 SING N N 11 A77 C6 C7 SING Y N 12 A77 C6 N8 DOUB Y N 13 A77 C7 C9 DOUB Y N 14 A77 C7 H17 SING N N 15 A77 N8 C10 SING Y N 16 A77 C9 C11 SING Y N 17 A77 C9 H18 SING N N 18 A77 C10 C11 DOUB Y N 19 A77 C10 H19 SING N N 20 A77 C11 H20 SING N N 21 A77 N21 C22 SING N N 22 A77 N21 H28 SING N N 23 A77 C22 C23 SING N N 24 A77 C22 C25 SING N N 25 A77 C22 H29 SING N N 26 A77 C23 O24 DOUB N N 27 A77 C23 N37 SING N N 28 A77 C25 C26 SING N N 29 A77 C25 C27 SING N N 30 A77 C25 H30 SING N N 31 A77 C26 H31 SING N N 32 A77 C26 H32 SING N N 33 A77 C26 H33 SING N N 34 A77 C27 H34 SING N N 35 A77 C27 H35 SING N N 36 A77 C27 H36 SING N N 37 A77 N37 C38 SING N N 38 A77 N37 H59 SING N N 39 A77 C38 C39 SING N N 40 A77 C38 C46 SING N N 41 A77 C38 H60 SING N N 42 A77 C39 C40 SING N N 43 A77 C39 H61 SING N N 44 A77 C39 H62 SING N N 45 A77 C40 C41 DOUB Y N 46 A77 C40 C45 SING Y N 47 A77 C41 C42 SING Y N 48 A77 C41 H63 SING N N 49 A77 C42 C43 DOUB Y N 50 A77 C42 H64 SING N N 51 A77 C43 C44 SING Y N 52 A77 C43 H65 SING N N 53 A77 C44 C45 DOUB Y N 54 A77 C44 H66 SING N N 55 A77 C45 H67 SING N N 56 A77 C46 O47 SING N N 57 A77 C46 C49 SING N N 58 A77 C46 H68 SING N N 59 A77 O47 H69 SING N N 60 A77 O48 C49 SING N N 61 A77 O48 H70 SING N N 62 A77 C49 C51 SING N N 63 A77 C49 H71 SING N N 64 A77 N50 C51 SING N N 65 A77 N50 C83 SING N N 66 A77 N50 H72 SING N N 67 A77 C51 C52 SING N N 68 A77 C51 H73 SING N N 69 A77 C52 C53 SING N N 70 A77 C52 H74 SING N N 71 A77 C52 H75 SING N N 72 A77 C53 C54 DOUB Y N 73 A77 C53 C58 SING Y N 74 A77 C54 C55 SING Y N 75 A77 C54 H76 SING N N 76 A77 C55 C56 DOUB Y N 77 A77 C55 H77 SING N N 78 A77 C56 C57 SING Y N 79 A77 C56 H78 SING N N 80 A77 C57 C58 DOUB Y N 81 A77 C57 H79 SING N N 82 A77 C58 H80 SING N N 83 A77 N81 C82 SING N N 84 A77 N81 C97 SING N N 85 A77 N81 H88 SING N N 86 A77 C82 C83 SING N N 87 A77 C82 C85 SING N N 88 A77 C82 H89 SING N N 89 A77 C83 O84 DOUB N N 90 A77 C85 C86 SING N N 91 A77 C85 C87 SING N N 92 A77 C85 H90 SING N N 93 A77 C86 H91 SING N N 94 A77 C86 H92 SING N N 95 A77 C86 H93 SING N N 96 A77 C87 H94 SING N N 97 A77 C87 H95 SING N N 98 A77 C87 H96 SING N N 99 A77 C97 O98 DOUB N N 100 A77 C97 N99 SING N N 101 A77 N99 C2 SING N N 102 A77 N99 C3 SING N N 103 A77 C2 H1 SING N N 104 A77 C2 H10 SING N N 105 A77 C2 H11 SING N N 106 A77 C3 C8 SING N N 107 A77 C3 H2 SING N N 108 A77 C3 H3 SING N N 109 A77 C8 C12 SING Y N 110 A77 C8 N10 DOUB Y N 111 A77 C12 C13 DOUB Y N 112 A77 C12 H4 SING N N 113 A77 N10 C14 SING Y N 114 A77 C13 C15 SING Y N 115 A77 C13 H5 SING N N 116 A77 C14 C15 DOUB Y N 117 A77 C14 H6 SING N N 118 A77 C15 H7 SING N N 119 # 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 A77 SMILES ACDLabs 10.04 "O=C(N(Cc1ncccc1)C)NC(C(=O)NC(Cc2ccccc2)C(O)C(O)C(NC(=O)C(NC(=O)N(C)Cc3ncccc3)C(C)C)Cc4ccccc4)C(C)C" A77 SMILES_CANONICAL CACTVS 3.341 "CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@H](O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)N(C)Cc4ccccn4)C(C)C" A77 SMILES CACTVS 3.341 "CC(C)[CH](NC(=O)N(C)Cc1ccccn1)C(=O)N[CH](Cc2ccccc2)[CH](O)[CH](O)[CH](Cc3ccccc3)NC(=O)[CH](NC(=O)N(C)Cc4ccccn4)C(C)C" A77 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H]([C@@H]([C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)N(C)Cc3ccccn3)O)O)NC(=O)N(C)Cc4ccccn4" A77 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)C(C(=O)NC(Cc1ccccc1)C(C(C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)N(C)Cc3ccccn3)O)O)NC(=O)N(C)Cc4ccccn4" A77 InChI InChI 1.03 ;InChI=1S/C44H58N8O6/c1-29(2)37(49-43(57)51(5)27-33-21-13-15-23-45-33)41(55)47-35(25-31-17-9-7-10-18-31)39(53)40(54)36(26-32-19-11-8-12-20-32)48-42(56)38(30(3)4)50-44(58)52(6)28-34-22-14-16-24-46-34/h7-24,29-30,35-40,53-54H,25-28H2,1-6H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)/t35-,36-,37-,38-,39-,40+/m0/s1 ; A77 InChIKey InChI 1.03 QPVWMQXBTCSLCB-BYAJYZPISA-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 A77 "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-N-[(1S,2R,3S,4S)-1-benzyl-2,3-dihydroxy-4-{[(2S)-3-methyl-2-{[methyl(pyridin-2-ylmethyl)carbamoyl]amino}butanoyl]amino}-5-phenylpentyl]-3-methyl-2-{[methyl(pyridin-2-ylmethyl)carbamoyl]amino}butanamide (non-preferred name)" A77 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-N-[(2S,3S,4R,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[(methyl-(pyridin-2-ylmethyl)carbamoyl)amino]butanoyl]amino]-1,6-diphenyl-hexan-2-yl]-3-methyl-2-[(methyl-(pyridin-2-ylmethyl)carbamoyl)amino]butanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A77 "Create component" 1999-07-08 RCSB A77 "Modify descriptor" 2011-06-04 RCSB #