data_A83 # _chem_comp.id A83 _chem_comp.name "TERT-BUTYL 4-[({[1-((1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL)-1H-1,2,3-TRIAZOL-4-YL]METHYL}AMINO)CARBONYL]BENZYLCARBAMATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C37 H48 N6 O7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-05-17 _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 720.878 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A83 _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 1ZPA _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 A83 C C C 0 1 N N N -11.311 15.008 33.107 -3.080 -2.838 0.898 C A83 1 A83 O O O 0 1 N N N -11.910 16.056 32.928 -2.893 -3.691 1.743 O A83 2 A83 N N N 0 1 N N N -9.993 14.917 32.908 -2.032 -2.211 0.329 N A83 3 A83 C1 C1 C 0 1 N N N -9.146 15.935 32.287 -0.666 -2.558 0.730 C1 A83 4 A83 C2 C2 C 0 1 Y N N -9.149 15.733 30.782 0.314 -1.719 -0.050 C2 A83 5 A83 C3 C3 C 0 1 Y N N -10.011 16.339 29.900 0.878 -0.554 0.347 C3 A83 6 A83 N1 N1 N 0 1 Y N N -9.679 15.911 28.651 1.685 -0.162 -0.666 N1 A83 7 A83 N2 N2 N 0 1 Y N N -8.637 15.036 28.810 1.603 -1.035 -1.608 N2 A83 8 A83 N3 N3 N 0 1 Y N N -8.321 14.925 30.056 0.798 -1.979 -1.270 N3 A83 9 A83 C4 C4 C 0 1 N N S -10.253 16.194 27.326 2.507 1.050 -0.689 C4 A83 10 A83 C5 C5 C 0 1 N N R -10.074 17.705 26.927 3.842 0.775 0.006 C5 A83 11 A83 C6 C6 C 0 1 N N N -9.640 17.914 25.441 4.741 2.008 -0.108 C6 A83 12 A83 N4 N4 N 0 1 N N N -8.472 17.130 25.116 6.066 1.698 0.433 N4 A83 13 A83 C7 C7 C 0 1 N N N -7.161 17.647 25.438 6.322 1.837 1.868 C7 A83 14 A83 C8 C8 C 0 1 N N N -6.277 16.730 26.324 6.718 3.282 2.179 C8 A83 15 A83 C9 C9 C 0 1 N N N -4.843 16.555 25.779 5.528 4.205 1.909 C9 A83 16 A83 C10 C10 C 0 1 N N N -6.308 17.102 27.830 7.127 3.394 3.649 C10 A83 17 A83 S S S 0 1 N N N -8.628 15.726 24.107 7.276 1.191 -0.579 S A83 18 A83 O1 O1 O 0 1 N N N -9.952 15.169 24.252 6.856 1.545 -1.890 O1 A83 19 A83 O2 O2 O 0 1 N N N -7.686 14.701 24.453 8.490 1.601 0.035 O2 A83 20 A83 C11 C11 C 0 1 Y N N -8.407 16.139 22.436 7.291 -0.570 -0.541 C11 A83 21 A83 C12 C12 C 0 1 Y N N -7.164 15.978 21.839 6.522 -1.287 -1.439 C12 A83 22 A83 C13 C13 C 0 1 Y N N -6.981 16.312 20.488 6.532 -2.668 -1.411 C13 A83 23 A83 C14 C14 C 0 1 Y N N -8.052 16.822 19.780 7.314 -3.336 -0.481 C14 A83 24 A83 C15 C15 C 0 1 Y N N -9.306 16.963 20.369 8.081 -2.615 0.423 C15 A83 25 A83 C16 C16 C 0 1 Y N N -9.481 16.619 21.698 8.072 -1.234 0.387 C16 A83 26 A83 O3 O3 O 0 1 N N N -7.904 17.131 18.483 7.326 -4.695 -0.451 O3 A83 27 A83 C17 C17 C 0 1 N N N -6.714 16.993 17.738 8.215 -5.077 0.600 C17 A83 28 A83 C18 C18 C 0 1 N N N -11.716 15.653 27.328 1.775 2.177 0.044 C18 A83 29 A83 O4 O4 O 0 1 N N N -11.245 18.474 27.127 3.610 0.480 1.385 O4 A83 30 A83 C19 C19 C 0 1 Y N N -11.979 14.223 27.721 0.538 2.558 -0.730 C19 A83 31 A83 C20 C20 C 0 1 Y N N -11.459 13.177 26.947 -0.687 2.018 -0.384 C20 A83 32 A83 C21 C21 C 0 1 Y N N -11.697 11.854 27.291 -1.820 2.368 -1.093 C21 A83 33 A83 C22 C22 C 0 1 Y N N -12.444 11.557 28.427 -1.730 3.257 -2.148 C22 A83 34 A83 C23 C23 C 0 1 Y N N -12.961 12.587 29.206 -0.505 3.797 -2.493 C23 A83 35 A83 C24 C24 C 0 1 Y N N -12.747 13.911 28.842 0.629 3.451 -1.781 C24 A83 36 A83 C25 C25 C 0 1 Y N N -12.076 13.856 33.552 -4.459 -2.489 0.493 C25 A83 37 A83 C26 C26 C 0 1 Y N N -13.458 13.967 33.705 -5.547 -3.137 1.080 C26 A83 38 A83 C27 C27 C 0 1 Y N N -14.192 12.866 34.133 -6.831 -2.805 0.698 C27 A83 39 A83 C28 C28 C 0 1 Y N N -13.556 11.665 34.407 -7.041 -1.834 -0.264 C28 A83 40 A83 C29 C29 C 0 1 Y N N -12.175 11.558 34.254 -5.966 -1.188 -0.850 C29 A83 41 A83 C30 C30 C 0 1 Y N N -11.441 12.655 33.810 -4.678 -1.506 -0.473 C30 A83 42 A83 C31 C31 C 0 1 N N N -14.330 10.453 34.870 -8.446 -1.478 -0.676 C31 A83 43 A83 N5 N5 N 0 1 N N N -15.613 10.858 35.465 -8.945 -0.395 0.175 N5 A83 44 A83 C45 C45 C 0 1 N N N -16.727 10.130 35.207 -10.188 0.091 -0.011 C45 A83 45 A83 O46 O46 O 0 1 N N N -17.398 9.717 36.132 -10.895 -0.369 -0.886 O46 A83 46 A83 O47 O47 O 0 1 N N N -17.087 9.865 33.950 -10.646 1.086 0.772 O47 A83 47 A83 C48 C48 C 0 1 N N N -16.516 10.260 32.706 -11.985 1.609 0.571 C48 A83 48 A83 C49 C49 C 0 1 N N N -17.760 10.463 31.758 -13.006 0.487 0.764 C49 A83 49 A83 C50 C50 C 0 1 N N N -15.749 11.593 32.865 -12.255 2.724 1.584 C50 A83 50 A83 C51 C51 C 0 1 N N N -15.611 9.130 32.157 -12.106 2.170 -0.848 C51 A83 51 A83 HN HN H 0 1 N N N -9.616 14.030 33.245 -2.181 -1.531 -0.346 HN A83 52 A83 H11 1H1 H 0 1 N N N -9.444 16.969 32.576 -0.484 -3.613 0.526 H11 A83 53 A83 H12A 2H1 H 0 0 N N N -8.115 15.945 32.711 -0.540 -2.366 1.795 H12A A83 54 A83 H3 H3 H 0 1 N N N -10.823 17.042 30.149 0.717 -0.041 1.283 H3 A83 55 A83 H4 H4 H 0 1 N N N -9.707 15.664 26.510 2.689 1.347 -1.722 H4 A83 56 A83 H5 H5 H 0 1 N N N -9.262 18.051 27.607 4.331 -0.076 -0.470 H5 A83 57 A83 H61 1H6 H 0 1 N N N -10.479 17.706 24.737 4.301 2.831 0.456 H61 A83 58 A83 H62 2H6 H 0 1 N N N -9.484 18.993 25.209 4.833 2.294 -1.156 H62 A83 59 A83 H71 1H7 H 0 1 N N N -6.616 17.912 24.502 5.421 1.579 2.425 H71 A83 60 A83 H72 2H7 H 0 1 N N N -7.253 18.654 25.906 7.133 1.168 2.159 H72 A83 61 A83 H8 H8 H 0 1 N N N -6.752 15.723 26.258 7.555 3.573 1.545 H8 A83 62 A83 H91 1H9 H 0 1 N N N -4.207 15.896 26.415 4.663 3.857 2.472 H91 A83 63 A83 H92 2H9 H 0 1 N N N -4.861 16.190 24.725 5.779 5.220 2.217 H92 A83 64 A83 H93 3H9 H 0 1 N N N -4.354 17.545 25.622 5.296 4.196 0.844 H93 A83 65 A83 H101 1H10 H 0 0 N N N -5.672 16.443 28.466 7.974 2.736 3.841 H101 A83 66 A83 H102 2H10 H 0 0 N N N -6.035 18.173 27.976 7.408 4.423 3.870 H102 A83 67 A83 H103 3H10 H 0 0 N N N -7.356 17.123 28.208 6.289 3.102 4.282 H103 A83 68 A83 H12 H12 H 0 1 N N N -6.324 15.585 22.436 5.913 -0.766 -2.163 H12 A83 69 A83 H13 H13 H 0 1 N N N -6.007 16.175 19.988 5.931 -3.227 -2.113 H13 A83 70 A83 H15 H15 H 0 1 N N N -10.158 17.346 19.784 8.691 -3.133 1.148 H15 A83 71 A83 H16 H16 H 0 1 N N N -10.473 16.727 22.167 8.673 -0.672 1.087 H16 A83 72 A83 H171 1H17 H 0 0 N N N -6.591 17.249 16.660 9.211 -4.686 0.395 H171 A83 73 A83 H172 2H17 H 0 0 N N N -5.926 17.556 18.290 7.854 -4.673 1.546 H172 A83 74 A83 H173 3H17 H 0 0 N N N -6.389 15.932 17.850 8.257 -6.165 0.663 H173 A83 75 A83 H181 1H18 H 0 0 N N N -12.340 16.318 27.969 1.490 1.838 1.040 H181 A83 76 A83 H182 2H18 H 0 0 N N N -12.162 15.833 26.322 2.431 3.042 0.128 H182 A83 77 A83 HO4 HO4 H 0 1 N N N -11.136 19.386 26.886 3.178 1.256 1.767 HO4 A83 78 A83 H20 H20 H 0 1 N N N -10.852 13.398 26.052 -0.758 1.324 0.440 H20 A83 79 A83 H21 H21 H 0 1 N N N -11.293 11.041 26.663 -2.777 1.946 -0.823 H21 A83 80 A83 H22 H22 H 0 1 N N N -12.626 10.506 28.709 -2.615 3.529 -2.702 H22 A83 81 A83 H23 H23 H 0 1 N N N -13.541 12.353 30.114 -0.434 4.491 -3.317 H23 A83 82 A83 H24 H24 H 0 1 N N N -13.189 14.719 29.447 1.586 3.873 -2.050 H24 A83 83 A83 H26 H26 H 0 1 N N N -13.968 14.920 33.488 -5.384 -3.895 1.831 H26 A83 84 A83 H27 H27 H 0 1 N N N -15.285 12.945 34.255 -7.674 -3.306 1.152 H27 A83 85 A83 H29 H29 H 0 1 N N N -11.664 10.607 34.483 -6.137 -0.431 -1.601 H29 A83 86 A83 H30 H30 H 0 1 N N N -10.351 12.572 33.661 -3.840 -1.001 -0.931 H30 A83 87 A83 H311 1H31 H 0 0 N N N -14.469 9.711 34.049 -8.448 -1.152 -1.716 H311 A83 88 A83 H312 2H31 H 0 0 N N N -13.731 9.819 35.565 -9.089 -2.351 -0.568 H312 A83 89 A83 HN5 HN5 H 0 1 N N N -15.733 11.667 36.074 -8.380 -0.028 0.874 HN5 A83 90 A83 H491 1H49 H 0 0 N N N -17.313 10.772 30.784 -12.920 0.088 1.775 H491 A83 91 A83 H492 2H49 H 0 0 N N N -18.433 9.577 31.691 -14.012 0.880 0.614 H492 A83 92 A83 H493 3H49 H 0 0 N N N -18.526 11.169 32.154 -12.814 -0.307 0.043 H493 A83 93 A83 H501 1H50 H 0 0 N N N -15.302 11.902 31.891 -11.527 3.524 1.446 H501 A83 94 A83 H502 2H50 H 0 0 N N N -16.392 12.393 33.299 -13.260 3.117 1.433 H502 A83 95 A83 H503 3H50 H 0 0 N N N -14.984 11.538 33.674 -12.168 2.325 2.594 H503 A83 96 A83 H511 1H51 H 0 0 N N N -15.164 9.439 31.183 -11.915 1.376 -1.570 H511 A83 97 A83 H512 2H51 H 0 0 N N N -14.833 8.821 32.894 -13.112 2.563 -0.999 H512 A83 98 A83 H513 3H51 H 0 0 N N N -16.154 8.159 32.078 -11.379 2.970 -0.986 H513 A83 99 # 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 A83 C O DOUB N N 1 A83 C N SING N N 2 A83 C C25 SING N N 3 A83 N C1 SING N N 4 A83 N HN SING N N 5 A83 C1 C2 SING N N 6 A83 C1 H11 SING N N 7 A83 C1 H12A SING N N 8 A83 C2 C3 DOUB Y N 9 A83 C2 N3 SING Y N 10 A83 C3 N1 SING Y N 11 A83 C3 H3 SING N N 12 A83 N1 N2 SING Y N 13 A83 N1 C4 SING N N 14 A83 N2 N3 DOUB Y N 15 A83 C4 C5 SING N N 16 A83 C4 C18 SING N N 17 A83 C4 H4 SING N N 18 A83 C5 C6 SING N N 19 A83 C5 O4 SING N N 20 A83 C5 H5 SING N N 21 A83 C6 N4 SING N N 22 A83 C6 H61 SING N N 23 A83 C6 H62 SING N N 24 A83 N4 C7 SING N N 25 A83 N4 S SING N N 26 A83 C7 C8 SING N N 27 A83 C7 H71 SING N N 28 A83 C7 H72 SING N N 29 A83 C8 C9 SING N N 30 A83 C8 C10 SING N N 31 A83 C8 H8 SING N N 32 A83 C9 H91 SING N N 33 A83 C9 H92 SING N N 34 A83 C9 H93 SING N N 35 A83 C10 H101 SING N N 36 A83 C10 H102 SING N N 37 A83 C10 H103 SING N N 38 A83 S O1 DOUB N N 39 A83 S O2 DOUB N N 40 A83 S C11 SING N N 41 A83 C11 C12 DOUB Y N 42 A83 C11 C16 SING Y N 43 A83 C12 C13 SING Y N 44 A83 C12 H12 SING N N 45 A83 C13 C14 DOUB Y N 46 A83 C13 H13 SING N N 47 A83 C14 C15 SING Y N 48 A83 C14 O3 SING N N 49 A83 C15 C16 DOUB Y N 50 A83 C15 H15 SING N N 51 A83 C16 H16 SING N N 52 A83 O3 C17 SING N N 53 A83 C17 H171 SING N N 54 A83 C17 H172 SING N N 55 A83 C17 H173 SING N N 56 A83 C18 C19 SING N N 57 A83 C18 H181 SING N N 58 A83 C18 H182 SING N N 59 A83 O4 HO4 SING N N 60 A83 C19 C20 DOUB Y N 61 A83 C19 C24 SING Y N 62 A83 C20 C21 SING Y N 63 A83 C20 H20 SING N N 64 A83 C21 C22 DOUB Y N 65 A83 C21 H21 SING N N 66 A83 C22 C23 SING Y N 67 A83 C22 H22 SING N N 68 A83 C23 C24 DOUB Y N 69 A83 C23 H23 SING N N 70 A83 C24 H24 SING N N 71 A83 C25 C26 DOUB Y N 72 A83 C25 C30 SING Y N 73 A83 C26 C27 SING Y N 74 A83 C26 H26 SING N N 75 A83 C27 C28 DOUB Y N 76 A83 C27 H27 SING N N 77 A83 C28 C29 SING Y N 78 A83 C28 C31 SING N N 79 A83 C29 C30 DOUB Y N 80 A83 C29 H29 SING N N 81 A83 C30 H30 SING N N 82 A83 C31 N5 SING N N 83 A83 C31 H311 SING N N 84 A83 C31 H312 SING N N 85 A83 N5 C45 SING N N 86 A83 N5 HN5 SING N N 87 A83 C45 O46 DOUB N N 88 A83 C45 O47 SING N N 89 A83 O47 C48 SING N N 90 A83 C48 C49 SING N N 91 A83 C48 C50 SING N N 92 A83 C48 C51 SING N N 93 A83 C49 H491 SING N N 94 A83 C49 H492 SING N N 95 A83 C49 H493 SING N N 96 A83 C50 H501 SING N N 97 A83 C50 H502 SING N N 98 A83 C50 H503 SING N N 99 A83 C51 H511 SING N N 100 A83 C51 H512 SING N N 101 A83 C51 H513 SING N N 102 # 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 A83 SMILES ACDLabs 10.04 "O=C(OC(C)(C)C)NCc1ccc(cc1)C(=O)NCc2nnn(c2)C(C(O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)Cc4ccccc4" A83 SMILES_CANONICAL CACTVS 3.341 "COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)n3cc(CNC(=O)c4ccc(CNC(=O)OC(C)(C)C)cc4)nn3" A83 SMILES CACTVS 3.341 "COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)n3cc(CNC(=O)c4ccc(CNC(=O)OC(C)(C)C)cc4)nn3" A83 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)CN(C[C@H]([C@H](Cc1ccccc1)n2cc(nn2)CNC(=O)c3ccc(cc3)CNC(=O)OC(C)(C)C)O)S(=O)(=O)c4ccc(cc4)OC" A83 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)CN(CC(C(Cc1ccccc1)n2cc(nn2)CNC(=O)c3ccc(cc3)CNC(=O)OC(C)(C)C)O)S(=O)(=O)c4ccc(cc4)OC" A83 InChI InChI 1.03 "InChI=1S/C37H48N6O7S/c1-26(2)23-42(51(47,48)32-18-16-31(49-6)17-19-32)25-34(44)33(20-27-10-8-7-9-11-27)43-24-30(40-41-43)22-38-35(45)29-14-12-28(13-15-29)21-39-36(46)50-37(3,4)5/h7-19,24,26,33-34,44H,20-23,25H2,1-6H3,(H,38,45)(H,39,46)/t33-,34+/m0/s1" A83 InChIKey InChI 1.03 XWYIBXKLXLXYMK-SZAHLOSFSA-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 A83 "SYSTEMATIC NAME" ACDLabs 10.04 "tert-butyl {4-[({1-[(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]-1H-1,2,3-triazol-4-yl}methyl)carbamoyl]benzyl}carbamate" A83 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "tert-butyl N-[[4-[[1-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenyl-butan-2-yl]-1,2,3-triazol-4-yl]methylcarbamoyl]phenyl]methyl]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 A83 "Create component" 2005-05-17 RCSB A83 "Modify descriptor" 2011-06-04 RCSB #