data_M73 # _chem_comp.id M73 _chem_comp.name "methyl (2S)-3-({[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamoyl}oxy)-2-methylpropanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H40 N2 O8 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-02-03 _chem_comp.pdbx_modified_date 2012-07-27 _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 564.691 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M73 _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 4DJP _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 M73 O22 O22 O 0 1 N N N 20.829 29.530 11.851 -3.379 -0.336 0.975 O22 M73 1 M73 C21 C21 C 0 1 N N N 21.040 28.535 12.521 -3.374 0.230 -0.101 C21 M73 2 M73 O23 O23 O 0 1 N N N 21.791 27.477 11.962 -4.530 0.657 -0.642 O23 M73 3 M73 C22 C22 C 0 1 N N N 22.028 27.561 10.551 -5.744 0.407 0.113 C22 M73 4 M73 C23 C23 C 0 1 N N S 22.789 26.311 10.139 -6.946 0.959 -0.655 C23 M73 5 M73 C24 C24 C 0 1 N N N 21.937 25.063 10.285 -6.835 2.482 -0.750 C24 M73 6 M73 C25 C25 C 0 1 N N N 24.020 26.266 10.970 -8.217 0.592 0.068 C25 M73 7 M73 O26 O26 O 0 1 N N N 24.335 25.332 11.687 -8.166 -0.046 1.093 O26 M73 8 M73 O27 O27 O 0 1 N N N 24.871 27.389 10.913 -9.405 0.974 -0.427 O27 M73 9 M73 C28 C28 C 0 1 N N N 26.062 27.460 11.711 -10.586 0.585 0.322 C28 M73 10 M73 N20 N20 N 0 1 N N N 20.570 28.248 13.716 -2.210 0.435 -0.748 N20 M73 11 M73 C19 C19 C 0 1 N N S 19.486 29.029 14.302 -0.951 -0.024 -0.155 C19 M73 12 M73 C32 C32 C 0 1 N N N 18.192 28.199 14.211 -0.724 -1.493 -0.517 C32 M73 13 M73 C38 C38 C 0 1 Y N N 17.907 27.895 12.751 -1.796 -2.339 0.120 C38 M73 14 M73 C37 C37 C 0 1 Y N N 17.326 28.862 11.947 -2.971 -2.593 -0.561 C37 M73 15 M73 C36 C36 C 0 1 Y N N 17.131 28.611 10.595 -3.955 -3.369 0.023 C36 M73 16 M73 C35 C35 C 0 1 Y N N 17.491 27.379 10.054 -3.764 -3.890 1.289 C35 M73 17 M73 C34 C34 C 0 1 Y N N 18.061 26.400 10.852 -2.588 -3.636 1.970 C34 M73 18 M73 C33 C33 C 0 1 Y N N 18.266 26.660 12.200 -1.602 -2.865 1.384 C33 M73 19 M73 C17 C17 C 0 1 N N R 19.882 29.491 15.706 0.205 0.820 -0.697 C17 M73 20 M73 O18 O18 O 0 1 N N N 19.847 28.348 16.593 0.343 0.593 -2.101 O18 M73 21 M73 C16 C16 C 0 1 N N N 18.964 30.575 16.300 1.501 0.424 0.014 C16 M73 22 M73 N11 N11 N 0 1 N N N 19.143 31.806 15.505 2.584 1.311 -0.417 N11 M73 23 M73 C12 C12 C 0 1 N N N 19.952 32.837 16.206 2.781 2.603 0.245 C12 M73 24 M73 C13 C13 C 0 1 N N S 21.455 32.540 16.141 3.227 2.373 1.690 C13 M73 25 M73 C14 C14 C 0 1 N N N 21.951 32.493 14.697 4.596 1.690 1.698 C14 M73 26 M73 C15 C15 C 0 1 N N N 22.205 33.559 17.011 3.324 3.717 2.414 C15 M73 27 M73 C18 C18 C 0 1 N N N 22.017 34.994 16.572 3.648 3.479 3.890 C18 M73 28 M73 S8 S8 S 0 1 N N N 17.834 32.397 14.751 3.587 0.854 -1.653 S8 M73 29 M73 O9 O9 O 0 1 N N N 18.348 33.239 13.690 2.820 0.009 -2.500 O9 M73 30 M73 O10 O10 O 0 1 N N N 17.048 31.299 14.343 4.227 2.037 -2.110 O10 M73 31 M73 C5 C5 C 0 1 Y N N 16.943 33.328 15.778 4.850 -0.157 -0.954 C5 M73 32 M73 C4 C4 C 0 1 Y N N 17.145 34.721 15.914 4.621 -1.505 -0.749 C4 M73 33 M73 C3 C3 C 0 1 Y N N 16.447 35.501 16.836 5.609 -2.299 -0.201 C3 M73 34 M73 C6 C6 C 0 1 Y N N 15.983 32.755 16.624 6.070 0.399 -0.615 C6 M73 35 M73 C7 C7 C 0 1 Y N N 15.298 33.528 17.574 7.062 -0.391 -0.067 C7 M73 36 M73 C2 C2 C 0 1 Y N N 15.522 34.895 17.676 6.832 -1.743 0.145 C2 M73 37 M73 O1 O1 O 0 1 N N N 14.816 35.609 18.619 7.806 -2.522 0.684 O1 M73 38 M73 C1 C1 C 0 1 N N N 15.122 36.994 18.816 9.040 -1.882 1.016 C1 M73 39 M73 H1 H1 H 0 1 N N N 22.625 28.456 10.323 -5.867 -0.666 0.258 H1 M73 40 M73 H2 H2 H 0 1 N N N 21.070 27.612 10.012 -5.676 0.899 1.084 H2 M73 41 M73 H3 H3 H 0 1 N N N 23.078 26.413 9.082 -6.963 0.533 -1.658 H3 M73 42 M73 H4 H4 H 0 1 N N N 22.520 24.182 9.978 -6.819 2.908 0.253 H4 M73 43 M73 H5 H5 H 0 1 N N N 21.628 24.951 11.335 -5.917 2.747 -1.273 H5 M73 44 M73 H6 H6 H 0 1 N N N 21.045 25.152 9.648 -7.692 2.875 -1.298 H6 M73 45 M73 H7 H7 H 0 1 N N N 26.577 28.412 11.517 -11.477 0.956 -0.185 H7 M73 46 M73 H8 H8 H 0 1 N N N 25.794 27.398 12.776 -10.633 -0.502 0.390 H8 M73 47 M73 H9 H9 H 0 1 N N N 26.728 26.624 11.451 -10.537 1.009 1.325 H9 M73 48 M73 H10 H10 H 0 1 N N N 20.961 27.484 14.229 -2.205 0.887 -1.606 H10 M73 49 M73 H11 H11 H 0 1 N N N 19.340 29.930 13.688 -1.000 0.081 0.928 H11 M73 50 M73 H12 H12 H 0 1 N N N 17.355 28.770 14.640 -0.763 -1.611 -1.600 H12 M73 51 M73 H13 H13 H 0 1 N N N 18.317 27.258 14.767 0.254 -1.810 -0.152 H13 M73 52 M73 H14 H14 H 0 1 N N N 17.025 29.809 12.371 -3.121 -2.186 -1.550 H14 M73 53 M73 H15 H15 H 0 1 N N N 16.700 29.372 9.962 -4.874 -3.567 -0.509 H15 M73 54 M73 H16 H16 H 0 1 N N N 17.325 27.185 9.005 -4.532 -4.495 1.746 H16 M73 55 M73 H17 H17 H 0 1 N N N 18.342 25.446 10.430 -2.438 -4.042 2.960 H17 M73 56 M73 H18 H18 H 0 1 N N N 18.707 25.901 12.830 -0.683 -2.666 1.916 H18 M73 57 M73 H19 H19 H 0 1 N N N 20.906 29.891 15.664 -0.000 1.875 -0.518 H19 M73 58 M73 H20 H20 H 0 1 N N N 20.091 28.620 17.470 0.527 -0.327 -2.335 H20 M73 59 M73 H21 H21 H 0 1 N N N 19.238 30.764 17.348 1.366 0.513 1.092 H21 M73 60 M73 H22 H22 H 0 1 N N N 17.916 30.246 16.249 1.753 -0.606 -0.238 H22 M73 61 M73 H23 H23 H 0 1 N N N 19.764 33.814 15.737 3.545 3.171 -0.286 H23 M73 62 M73 H24 H24 H 0 1 N N N 19.643 32.872 17.261 1.844 3.161 0.238 H24 M73 63 M73 H25 H25 H 0 1 N N N 21.616 31.545 16.582 2.501 1.738 2.198 H25 M73 64 M73 H26 H26 H 0 1 N N N 23.030 32.279 14.686 4.504 0.687 1.282 H26 M73 65 M73 H27 H27 H 0 1 N N N 21.415 31.703 14.151 5.295 2.270 1.095 H27 M73 66 M73 H28 H28 H 0 1 N N N 21.765 33.464 14.214 4.965 1.627 2.722 H28 M73 67 M73 H29 H29 H 0 1 N N N 21.844 33.463 18.046 4.112 4.318 1.961 H29 M73 68 M73 H30 H30 H 0 1 N N N 23.279 33.323 16.973 2.373 4.243 2.332 H30 M73 69 M73 H31 H31 H 0 1 N N N 22.582 35.660 17.241 3.717 4.437 4.406 H31 M73 70 M73 H32 H32 H 0 1 N N N 22.383 35.113 15.542 2.860 2.878 4.343 H32 M73 71 M73 H33 H33 H 0 1 N N N 20.949 35.253 16.614 4.600 2.953 3.973 H33 M73 72 M73 H34 H34 H 0 1 N N N 17.872 35.202 15.276 3.669 -1.937 -1.019 H34 M73 73 M73 H35 H35 H 0 1 N N N 16.624 36.565 16.896 5.430 -3.352 -0.041 H35 M73 74 M73 H36 H36 H 0 1 N N N 15.767 31.700 16.543 6.247 1.452 -0.779 H36 M73 75 M73 H37 H37 H 0 1 N N N 14.587 33.054 18.235 8.014 0.044 0.198 H37 M73 76 M73 H38 H38 H 0 1 N N N 14.469 37.406 19.599 9.728 -2.615 1.437 H38 M73 77 M73 H39 H39 H 0 1 N N N 16.173 37.097 19.123 9.477 -1.447 0.117 H39 M73 78 M73 H40 H40 H 0 1 N N N 14.959 37.543 17.877 8.856 -1.094 1.747 H40 M73 79 # 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 M73 C35 C36 DOUB Y N 1 M73 C35 C34 SING Y N 2 M73 C23 C24 SING N N 3 M73 C23 C22 SING N N 4 M73 C23 C25 SING N N 5 M73 C22 O23 SING N N 6 M73 C36 C37 SING Y N 7 M73 C34 C33 DOUB Y N 8 M73 O27 C25 SING N N 9 M73 O27 C28 SING N N 10 M73 C25 O26 DOUB N N 11 M73 O22 C21 DOUB N N 12 M73 C37 C38 DOUB Y N 13 M73 O23 C21 SING N N 14 M73 C33 C38 SING Y N 15 M73 C21 N20 SING N N 16 M73 C38 C32 SING N N 17 M73 O9 S8 DOUB N N 18 M73 N20 C19 SING N N 19 M73 C32 C19 SING N N 20 M73 C19 C17 SING N N 21 M73 O10 S8 DOUB N N 22 M73 C14 C13 SING N N 23 M73 S8 N11 SING N N 24 M73 S8 C5 SING N N 25 M73 N11 C12 SING N N 26 M73 N11 C16 SING N N 27 M73 C17 C16 SING N N 28 M73 C17 O18 SING N N 29 M73 C5 C4 DOUB Y N 30 M73 C5 C6 SING Y N 31 M73 C4 C3 SING Y N 32 M73 C13 C12 SING N N 33 M73 C13 C15 SING N N 34 M73 C18 C15 SING N N 35 M73 C6 C7 DOUB Y N 36 M73 C3 C2 DOUB Y N 37 M73 C7 C2 SING Y N 38 M73 C2 O1 SING N N 39 M73 O1 C1 SING N N 40 M73 C22 H1 SING N N 41 M73 C22 H2 SING N N 42 M73 C23 H3 SING N N 43 M73 C24 H4 SING N N 44 M73 C24 H5 SING N N 45 M73 C24 H6 SING N N 46 M73 C28 H7 SING N N 47 M73 C28 H8 SING N N 48 M73 C28 H9 SING N N 49 M73 N20 H10 SING N N 50 M73 C19 H11 SING N N 51 M73 C32 H12 SING N N 52 M73 C32 H13 SING N N 53 M73 C37 H14 SING N N 54 M73 C36 H15 SING N N 55 M73 C35 H16 SING N N 56 M73 C34 H17 SING N N 57 M73 C33 H18 SING N N 58 M73 C17 H19 SING N N 59 M73 O18 H20 SING N N 60 M73 C16 H21 SING N N 61 M73 C16 H22 SING N N 62 M73 C12 H23 SING N N 63 M73 C12 H24 SING N N 64 M73 C13 H25 SING N N 65 M73 C14 H26 SING N N 66 M73 C14 H27 SING N N 67 M73 C14 H28 SING N N 68 M73 C15 H29 SING N N 69 M73 C15 H30 SING N N 70 M73 C18 H31 SING N N 71 M73 C18 H32 SING N N 72 M73 C18 H33 SING N N 73 M73 C4 H34 SING N N 74 M73 C3 H35 SING N N 75 M73 C6 H36 SING N N 76 M73 C7 H37 SING N N 77 M73 C1 H38 SING N N 78 M73 C1 H39 SING N N 79 M73 C1 H40 SING N N 80 # 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 M73 SMILES ACDLabs 12.01 "O=S(=O)(N(CC(C)CC)CC(O)C(NC(=O)OCC(C(=O)OC)C)Cc1ccccc1)c2ccc(OC)cc2" M73 InChI InChI 1.03 "InChI=1S/C28H40N2O8S/c1-6-20(2)17-30(39(34,35)24-14-12-23(36-4)13-15-24)18-26(31)25(16-22-10-8-7-9-11-22)29-28(33)38-19-21(3)27(32)37-5/h7-15,20-21,25-26,31H,6,16-19H2,1-5H3,(H,29,33)/t20-,21-,25-,26+/m0/s1" M73 InChIKey InChI 1.03 CVWATNIEMLNMNA-KZHJIPFUSA-N M73 SMILES_CANONICAL CACTVS 3.370 "CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC[C@H](C)C(=O)OC)[S](=O)(=O)c2ccc(OC)cc2" M73 SMILES CACTVS 3.370 "CC[CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)OC[CH](C)C(=O)OC)[S](=O)(=O)c2ccc(OC)cc2" M73 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@H](C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)OC[C@H](C)C(=O)OC)O)S(=O)(=O)c2ccc(cc2)OC" M73 SMILES "OpenEye OEToolkits" 1.7.6 "CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)OCC(C)C(=O)OC)O)S(=O)(=O)c2ccc(cc2)OC" # 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 M73 "SYSTEMATIC NAME" ACDLabs 12.01 "methyl (2S)-3-({[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamoyl}oxy)-2-methylpropanoate" M73 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "methyl (2S)-3-[[(2S,3R)-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-3-oxidanyl-1-phenyl-butan-2-yl]carbamoyloxy]-2-methyl-propanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site M73 "Create component" 2012-02-03 RCSB #