data_M86 # _chem_comp.id M86 _chem_comp.name "2-(2-oxoimidazolidin-1-yl)ethyl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H40 N4 O7 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 576.705 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M86 _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 4DJQ _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 M86 O10 O10 O 0 1 N N N -8.159 -2.303 -14.117 -5.606 0.175 0.626 O10 M86 1 M86 S8 S8 S 0 1 N N N -7.371 -3.373 -14.628 -4.251 0.077 1.040 S8 M86 2 M86 O9 O9 O 0 1 N N N -6.796 -4.225 -13.600 -3.806 0.445 2.339 O9 M86 3 M86 C5 C5 C 0 1 Y N N -8.269 -4.295 -15.649 -3.780 -1.606 0.811 C5 M86 4 M86 C6 C6 C 0 1 Y N N -9.255 -3.715 -16.451 -2.733 -2.135 1.543 C6 M86 5 M86 C7 C7 C 0 1 Y N N -9.988 -4.493 -17.360 -2.363 -3.454 1.365 C7 M86 6 M86 C4 C4 C 0 1 Y N N -8.045 -5.669 -15.785 -4.463 -2.396 -0.095 C4 M86 7 M86 C3 C3 C 0 1 Y N N -8.771 -6.447 -16.691 -4.097 -3.715 -0.276 C3 M86 8 M86 C2 C2 C 0 1 Y N N -9.752 -5.852 -17.484 -3.043 -4.247 0.452 C2 M86 9 M86 O1 O1 O 0 1 N N N -10.476 -6.574 -18.406 -2.680 -5.545 0.276 O1 M86 10 M86 C1 C1 C 0 1 N N N -10.091 -7.934 -18.657 -3.424 -6.302 -0.681 C1 M86 11 M86 N11 N11 N 0 1 N N N -6.083 -2.740 -15.395 -3.368 0.982 -0.030 N11 M86 12 M86 C12 C12 C 0 1 N N N -5.311 -3.756 -16.162 -3.892 1.246 -1.372 C12 M86 13 M86 C13 C13 C 0 1 N N S -3.807 -3.462 -16.181 -4.645 2.578 -1.374 C13 M86 14 M86 C14 C14 C 0 1 N N N -3.184 -3.454 -14.787 -3.664 3.719 -1.098 C14 M86 15 M86 C15 C15 C 0 1 N N N -3.091 -4.440 -17.129 -5.303 2.790 -2.739 C15 M86 16 M86 C18 C18 C 0 1 N N N -3.249 -5.883 -16.734 -6.158 4.058 -2.701 C18 M86 17 M86 C16 C16 C 0 1 N N N -6.360 -1.505 -16.166 -2.064 1.520 0.367 C16 M86 18 M86 C17 C17 C 0 1 N N R -5.454 -0.395 -15.603 -0.961 0.555 -0.072 C17 M86 19 M86 O18 O18 O 0 1 N N N -5.524 0.760 -16.464 -0.925 0.490 -1.499 O18 M86 20 M86 C19 C19 C 0 1 N N S -5.810 0.036 -14.173 0.389 1.053 0.450 C19 M86 21 M86 C32 C32 C 0 1 N N N -7.137 0.801 -14.047 0.731 2.389 -0.214 C32 M86 22 M86 C38 C38 C 0 1 Y N N -7.402 1.120 -12.585 1.998 2.939 0.389 C38 M86 23 M86 C37 C37 C 0 1 Y N N -7.891 0.133 -11.735 1.934 3.764 1.497 C37 M86 24 M86 C36 C36 C 0 1 Y N N -8.130 0.424 -10.392 3.096 4.269 2.050 C36 M86 25 M86 C35 C35 C 0 1 Y N N -7.878 1.695 -9.891 4.322 3.949 1.495 C35 M86 26 M86 C34 C34 C 0 1 Y N N -7.387 2.680 -10.738 4.385 3.124 0.387 C34 M86 27 M86 C33 C33 C 0 1 Y N N -7.155 2.396 -12.081 3.223 2.615 -0.162 C33 M86 28 M86 N20 N20 N 0 1 N N N -4.752 0.896 -13.660 1.428 0.070 0.133 N20 M86 29 M86 C21 C21 C 0 1 N N N -3.871 0.557 -12.731 2.547 0.008 0.881 C21 M86 30 M86 O22 O22 O 0 1 N N N -3.737 -0.529 -12.202 2.694 0.767 1.818 O22 M86 31 M86 O23 O23 O 0 1 N N N -3.019 1.646 -12.316 3.502 -0.895 0.590 O23 M86 32 M86 C22 C22 C 0 1 N N N -2.051 1.494 -11.268 4.680 -0.906 1.438 C22 M86 33 M86 C23 C23 C 0 1 N N N -1.767 2.888 -10.709 5.646 -1.990 0.956 C23 M86 34 M86 N24 N24 N 0 1 N N N -2.990 3.365 -10.026 6.135 -1.650 -0.382 N24 M86 35 M86 C25 C25 C 0 1 N N N -2.847 3.622 -8.575 7.335 -0.852 -0.673 C25 M86 36 M86 C28 C28 C 0 1 N N N -3.730 4.484 -10.513 5.562 -2.020 -1.535 C28 M86 37 M86 O29 O29 O 0 1 N N N -3.709 4.914 -11.654 4.552 -2.694 -1.587 O29 M86 38 M86 N27 N27 N 0 1 N N N -4.453 5.001 -9.532 6.204 -1.580 -2.625 N27 M86 39 M86 C26 C26 C 0 1 N N N -4.135 4.390 -8.259 7.381 -0.802 -2.213 C26 M86 40 M86 H1 H1 H 0 1 N N N -9.455 -2.657 -16.370 -2.204 -1.517 2.253 H1 M86 41 M86 H2 H2 H 0 1 N N N -10.746 -4.026 -17.971 -1.544 -3.867 1.936 H2 M86 42 M86 H3 H3 H 0 1 N N N -7.291 -6.141 -15.173 -5.283 -1.981 -0.663 H3 M86 43 M86 H4 H4 H 0 1 N N N -8.573 -7.505 -16.777 -4.630 -4.332 -0.984 H4 M86 44 M86 H5 H5 H 0 1 N N N -10.761 -8.372 -19.412 -3.033 -7.319 -0.724 H5 M86 45 M86 H6 H6 H 0 1 N N N -9.055 -7.959 -19.027 -4.473 -6.329 -0.387 H6 M86 46 M86 H7 H7 H 0 1 N N N -10.162 -8.513 -17.724 -3.334 -5.837 -1.662 H7 M86 47 M86 H8 H8 H 0 1 N N N -5.680 -3.771 -17.198 -3.065 1.295 -2.081 H8 M86 48 M86 H9 H9 H 0 1 N N N -5.472 -4.742 -15.701 -4.571 0.444 -1.661 H9 M86 49 M86 H10 H10 H 0 1 N N N -3.679 -2.453 -16.601 -5.411 2.563 -0.599 H10 M86 50 M86 H11 H11 H 0 1 N N N -3.726 -2.743 -14.146 -4.173 4.674 -1.221 H11 M86 51 M86 H12 H12 H 0 1 N N N -3.247 -4.462 -14.351 -3.287 3.636 -0.079 H12 M86 52 M86 H13 H13 H 0 1 N N N -2.129 -3.151 -14.859 -2.830 3.659 -1.799 H13 M86 53 M86 H14 H14 H 0 1 N N N -2.018 -4.196 -17.135 -4.532 2.894 -3.502 H14 M86 54 M86 H15 H15 H 0 1 N N N -3.503 -4.309 -18.141 -5.935 1.933 -2.974 H15 M86 55 M86 H16 H16 H 0 1 N N N -2.714 -6.521 -17.453 -6.627 4.209 -3.673 H16 M86 56 M86 H17 H17 H 0 1 N N N -2.832 -6.035 -15.728 -6.929 3.954 -1.938 H17 M86 57 M86 H18 H18 H 0 1 N N N -4.317 -6.148 -16.733 -5.526 4.915 -2.465 H18 M86 58 M86 H19 H19 H 0 1 N N N -7.417 -1.221 -16.053 -1.911 2.489 -0.109 H19 M86 59 M86 H20 H20 H 0 1 N N N -6.136 -1.669 -17.230 -2.034 1.638 1.450 H20 M86 60 M86 H21 H21 H 0 1 N N N -4.422 -0.775 -15.594 -1.163 -0.436 0.332 H21 M86 61 M86 H22 H22 H 0 1 N N N -4.966 1.447 -16.119 -0.749 1.339 -1.928 H22 M86 62 M86 H23 H23 H 0 1 N N N -5.875 -0.868 -13.549 0.333 1.188 1.530 H23 M86 63 M86 H24 H24 H 0 1 N N N -7.076 1.737 -14.621 0.874 2.237 -1.284 H24 M86 64 M86 H25 H25 H 0 1 N N N -7.956 0.182 -14.441 -0.084 3.094 -0.052 H25 M86 65 M86 H26 H26 H 0 1 N N N -8.086 -0.859 -12.115 0.977 4.014 1.930 H26 M86 66 M86 H27 H27 H 0 1 N N N -8.514 -0.344 -9.737 3.047 4.913 2.915 H27 M86 67 M86 H28 H28 H 0 1 N N N -8.063 1.916 -8.850 5.229 4.344 1.927 H28 M86 68 M86 H29 H29 H 0 1 N N N -7.185 3.669 -10.354 5.342 2.875 -0.046 H29 M86 69 M86 H30 H30 H 0 1 N N N -6.781 3.169 -12.736 3.273 1.968 -1.025 H30 M86 70 M86 H31 H31 H 0 1 N N N -4.685 1.818 -14.041 1.310 -0.535 -0.615 H31 M86 71 M86 H32 H32 H 0 1 N N N -2.452 0.845 -10.476 5.172 0.066 1.389 H32 M86 72 M86 H33 H33 H 0 1 N N N -1.127 1.054 -11.670 4.386 -1.112 2.467 H33 M86 73 M86 H34 H34 H 0 1 N N N -0.934 2.840 -9.992 6.489 -2.058 1.645 H34 M86 74 M86 H35 H35 H 0 1 N N N -1.506 3.573 -11.529 5.128 -2.949 0.921 H35 M86 75 M86 H36 H36 H 0 1 N N N -2.792 2.682 -8.006 7.237 0.152 -0.260 H36 M86 76 M86 H37 H37 H 0 1 N N N -1.956 4.231 -8.363 8.226 -1.343 -0.280 H37 M86 77 M86 H38 H38 H 0 1 N N N -5.134 5.723 -9.655 5.935 -1.750 -3.542 H38 M86 78 M86 H39 H39 H 0 1 N N N -3.964 5.151 -7.484 7.305 0.227 -2.564 H39 M86 79 M86 H40 H40 H 0 1 N N N -4.935 3.709 -7.934 8.294 -1.268 -2.584 H40 M86 80 # 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 M86 C1 O1 SING N N 1 M86 O1 C2 SING N N 2 M86 C2 C7 DOUB Y N 3 M86 C2 C3 SING Y N 4 M86 C7 C6 SING Y N 5 M86 C15 C18 SING N N 6 M86 C15 C13 SING N N 7 M86 C3 C4 DOUB Y N 8 M86 O18 C17 SING N N 9 M86 C6 C5 DOUB Y N 10 M86 C13 C12 SING N N 11 M86 C13 C14 SING N N 12 M86 C16 C17 SING N N 13 M86 C16 N11 SING N N 14 M86 C12 N11 SING N N 15 M86 C4 C5 SING Y N 16 M86 C5 S8 SING N N 17 M86 C17 C19 SING N N 18 M86 N11 S8 SING N N 19 M86 S8 O10 DOUB N N 20 M86 S8 O9 DOUB N N 21 M86 C19 C32 SING N N 22 M86 C19 N20 SING N N 23 M86 C32 C38 SING N N 24 M86 N20 C21 SING N N 25 M86 C21 O23 SING N N 26 M86 C21 O22 DOUB N N 27 M86 C38 C33 DOUB Y N 28 M86 C38 C37 SING Y N 29 M86 O23 C22 SING N N 30 M86 C33 C34 SING Y N 31 M86 C37 C36 DOUB Y N 32 M86 O29 C28 DOUB N N 33 M86 C22 C23 SING N N 34 M86 C34 C35 DOUB Y N 35 M86 C23 N24 SING N N 36 M86 C28 N24 SING N N 37 M86 C28 N27 SING N N 38 M86 C36 C35 SING Y N 39 M86 N24 C25 SING N N 40 M86 N27 C26 SING N N 41 M86 C25 C26 SING N N 42 M86 C6 H1 SING N N 43 M86 C7 H2 SING N N 44 M86 C4 H3 SING N N 45 M86 C3 H4 SING N N 46 M86 C1 H5 SING N N 47 M86 C1 H6 SING N N 48 M86 C1 H7 SING N N 49 M86 C12 H8 SING N N 50 M86 C12 H9 SING N N 51 M86 C13 H10 SING N N 52 M86 C14 H11 SING N N 53 M86 C14 H12 SING N N 54 M86 C14 H13 SING N N 55 M86 C15 H14 SING N N 56 M86 C15 H15 SING N N 57 M86 C18 H16 SING N N 58 M86 C18 H17 SING N N 59 M86 C18 H18 SING N N 60 M86 C16 H19 SING N N 61 M86 C16 H20 SING N N 62 M86 C17 H21 SING N N 63 M86 O18 H22 SING N N 64 M86 C19 H23 SING N N 65 M86 C32 H24 SING N N 66 M86 C32 H25 SING N N 67 M86 C37 H26 SING N N 68 M86 C36 H27 SING N N 69 M86 C35 H28 SING N N 70 M86 C34 H29 SING N N 71 M86 C33 H30 SING N N 72 M86 N20 H31 SING N N 73 M86 C22 H32 SING N N 74 M86 C22 H33 SING N N 75 M86 C23 H34 SING N N 76 M86 C23 H35 SING N N 77 M86 C25 H36 SING N N 78 M86 C25 H37 SING N N 79 M86 N27 H38 SING N N 80 M86 C26 H39 SING N N 81 M86 C26 H40 SING N N 82 # 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 M86 SMILES ACDLabs 12.01 "O=S(=O)(c1ccc(OC)cc1)N(CC(C)CC)CC(O)C(NC(=O)OCCN2C(=O)NCC2)Cc3ccccc3" M86 InChI InChI 1.03 "InChI=1S/C28H40N4O7S/c1-4-21(2)19-32(40(36,37)24-12-10-23(38-3)11-13-24)20-26(33)25(18-22-8-6-5-7-9-22)30-28(35)39-17-16-31-15-14-29-27(31)34/h5-13,21,25-26,33H,4,14-20H2,1-3H3,(H,29,34)(H,30,35)/t21-,25-,26+/m0/s1" M86 InChIKey InChI 1.03 KVKPWRDMMABYRK-OUIFVKKZSA-N M86 SMILES_CANONICAL CACTVS 3.370 "CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCN2CCNC2=O)[S](=O)(=O)c3ccc(OC)cc3" M86 SMILES CACTVS 3.370 "CC[CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)OCCN2CCNC2=O)[S](=O)(=O)c3ccc(OC)cc3" M86 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@H](C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)OCCN2CCNC2=O)O)S(=O)(=O)c3ccc(cc3)OC" M86 SMILES "OpenEye OEToolkits" 1.7.6 "CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)OCCN2CCNC2=O)O)S(=O)(=O)c3ccc(cc3)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 M86 "SYSTEMATIC NAME" ACDLabs 12.01 "2-(2-oxoimidazolidin-1-yl)ethyl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate" M86 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(2-oxidanylideneimidazolidin-1-yl)ethyl N-[(2S,3R)-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-3-oxidanyl-1-phenyl-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 M86 "Create component" 2012-02-03 RCSB #