data_MUW # _chem_comp.id MUW _chem_comp.name "N-{(5S)-5-[{[4-(AMINOMETHYL)PHENYL]SULFONYL}(ISOBUTYL)AMINO]-6-HYDROXYHEXYL}-NALPHA-(METHOXYCARBONYL)-BETA-PHENYL-L-PHENYLALANINAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H46 N4 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-06-04 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 638.817 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MUW _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "Corina V3.40" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 MUW O9 O9 O 0 1 N N N 19.834 30.807 10.483 -6.114 1.194 1.040 O9 MUW 1 MUW S7 S7 S 0 1 N N N 20.554 30.591 11.697 -5.323 1.058 -0.132 S7 MUW 2 MUW O8 O8 O 0 1 N N N 21.059 31.839 12.187 -5.753 1.492 -1.415 O8 MUW 3 MUW C1 C1 C 0 1 Y N N 21.783 29.573 11.421 -3.806 1.893 0.193 C1 MUW 4 MUW C2 C2 C 0 1 Y N N 21.929 28.855 10.228 -3.038 2.364 -0.856 C2 MUW 5 MUW C3 C3 C 0 1 Y N N 23.005 27.976 10.034 -1.847 3.019 -0.601 C3 MUW 6 MUW C4 C4 C 0 1 Y N N 23.955 27.781 11.041 -1.425 3.204 0.702 C4 MUW 7 MUW C15 C15 C 0 1 N N N 25.163 26.839 10.920 -0.128 3.918 0.980 C15 MUW 8 MUW N45 N45 N 0 1 N N N 25.131 25.999 9.734 -0.381 5.359 1.117 N45 MUW 9 MUW C5 C5 C 0 1 Y N N 23.814 28.501 12.218 -2.194 2.735 1.751 C5 MUW 10 MUW C6 C6 C 0 1 Y N N 22.755 29.382 12.400 -3.386 2.083 1.496 C6 MUW 11 MUW N10 N10 N 0 1 N N N 19.474 29.961 12.728 -4.973 -0.554 -0.276 N10 MUW 12 MUW C11 C11 C 0 1 N N N 19.211 28.574 12.315 -4.977 -1.414 0.910 C11 MUW 13 MUW C12 C12 C 0 1 N N N 17.739 28.211 12.432 -6.391 -1.473 1.492 C12 MUW 14 MUW C13 C13 C 0 1 N N N 17.549 26.786 11.927 -7.356 -2.011 0.434 C13 MUW 15 MUW C14 C14 C 0 1 N N N 16.889 29.144 11.580 -6.402 -2.397 2.711 C14 MUW 16 MUW C16 C16 C 0 1 N N S 19.846 30.187 14.133 -4.661 -1.121 -1.591 C16 MUW 17 MUW C22 C22 C 0 1 N N N 19.929 28.925 14.986 -5.636 -2.258 -1.901 C22 MUW 18 MUW O23 O23 O 0 1 N N N 20.041 29.278 16.391 -5.411 -3.339 -0.994 O23 MUW 19 MUW C17 C17 C 0 1 N N N 18.937 31.202 14.844 -3.230 -1.663 -1.584 C17 MUW 20 MUW C18 C18 C 0 1 N N N 17.624 31.518 14.165 -2.247 -0.506 -1.398 C18 MUW 21 MUW C19 C19 C 0 1 N N N 17.300 33.015 14.152 -0.816 -1.049 -1.392 C19 MUW 22 MUW C20 C20 C 0 1 N N N 16.899 33.600 15.504 0.168 0.108 -1.206 C20 MUW 23 MUW N21 N21 N 0 1 N N N 17.784 34.731 15.771 1.537 -0.412 -1.200 N21 MUW 24 MUW C39 C39 C 0 1 N N N 18.010 35.213 16.994 2.577 0.432 -1.048 C39 MUW 25 MUW O40 O40 O 0 1 N N N 17.513 34.806 18.037 2.379 1.621 -0.916 O40 MUW 26 MUW C37 C37 C 0 1 N N S 19.010 36.351 17.060 3.986 -0.102 -1.042 C37 MUW 27 MUW N38 N38 N 0 1 N N N 18.479 37.361 17.952 4.922 0.984 -1.342 N38 MUW 28 MUW C41 C41 C 0 1 N N N 18.133 38.548 17.476 4.980 2.065 -0.539 C41 MUW 29 MUW O42 O42 O 0 1 N N N 17.585 39.543 18.380 5.840 3.063 -0.816 O42 MUW 30 MUW C44 C44 C 0 1 N N N 16.624 40.487 17.912 5.849 4.196 0.092 C44 MUW 31 MUW O43 O43 O 0 1 N N N 18.282 38.806 16.290 4.257 2.138 0.434 O43 MUW 32 MUW C30 C30 C 0 1 N N N 20.291 35.813 17.694 4.306 -0.683 0.337 C30 MUW 33 MUW C24 C24 C 0 1 Y N N 21.343 36.897 17.932 3.343 -1.801 0.646 C24 MUW 34 MUW C25 C25 C 0 1 Y N N 21.506 37.966 17.048 2.588 -1.762 1.804 C25 MUW 35 MUW C26 C26 C 0 1 Y N N 22.501 38.909 17.263 1.705 -2.787 2.087 C26 MUW 36 MUW C27 C27 C 0 1 Y N N 23.324 38.790 18.377 1.577 -3.851 1.214 C27 MUW 37 MUW C28 C28 C 0 1 Y N N 23.169 37.722 19.257 2.332 -3.889 0.056 C28 MUW 38 MUW C29 C29 C 0 1 Y N N 22.189 36.769 19.032 3.211 -2.862 -0.230 C29 MUW 39 MUW C31 C31 C 0 1 Y N N 20.958 34.757 16.817 5.715 -1.218 0.343 C31 MUW 40 MUW C32 C32 C 0 1 Y N N 21.060 33.455 17.284 6.129 -2.086 -0.650 C32 MUW 41 MUW C33 C33 C 0 1 Y N N 21.726 32.489 16.541 7.422 -2.576 -0.644 C33 MUW 42 MUW C34 C34 C 0 1 Y N N 22.275 32.827 15.315 8.300 -2.198 0.354 C34 MUW 43 MUW C35 C35 C 0 1 Y N N 22.175 34.123 14.838 7.886 -1.329 1.347 C35 MUW 44 MUW C36 C36 C 0 1 Y N N 21.530 35.089 15.593 6.595 -0.836 1.339 C36 MUW 45 MUW H2 H2 H 0 1 N N N 21.199 28.980 9.442 -3.367 2.219 -1.874 H2 MUW 46 MUW H3 H3 H 0 1 N N N 23.100 27.445 9.098 -1.247 3.386 -1.421 H3 MUW 47 MUW H151 1H15 H 0 0 N N N 26.074 27.455 10.878 0.307 3.536 1.903 H151 MUW 48 MUW H152 2H15 H 0 0 N N N 25.141 26.169 11.792 0.564 3.748 0.155 H152 MUW 49 MUW H451 1H45 H 0 0 N N N 25.124 26.575 8.917 0.475 5.860 1.303 H451 MUW 50 MUW H452 2H45 H 0 0 N N N 25.940 25.411 9.720 -0.842 5.724 0.297 H452 MUW 51 MUW H5 H5 H 0 1 N N N 24.540 28.375 13.007 -1.865 2.880 2.769 H5 MUW 52 MUW H6 H6 H 0 1 N N N 22.684 29.934 13.326 -3.989 1.720 2.316 H6 MUW 53 MUW H111 1H11 H 0 0 N N N 19.519 28.456 11.266 -4.657 -2.418 0.632 H111 MUW 54 MUW H112 2H11 H 0 0 N N N 19.779 27.908 12.981 -4.294 -1.007 1.655 H112 MUW 55 MUW H12 H12 H 0 1 N N N 17.429 28.302 13.484 -6.703 -0.472 1.792 H12 MUW 56 MUW H131 1H13 H 0 0 N N N 17.503 26.789 10.828 -8.355 -2.095 0.863 H131 MUW 57 MUW H132 2H13 H 0 0 N N N 18.394 26.164 12.257 -7.381 -1.330 -0.416 H132 MUW 58 MUW H133 3H13 H 0 0 N N N 16.612 26.376 12.332 -7.020 -2.994 0.102 H133 MUW 59 MUW H141 1H14 H 0 0 N N N 16.684 30.068 12.140 -5.715 -2.013 3.465 H141 MUW 60 MUW H142 2H14 H 0 0 N N N 17.430 29.389 10.654 -7.410 -2.440 3.126 H142 MUW 61 MUW H143 3H14 H 0 0 N N N 15.939 28.649 11.330 -6.091 -3.398 2.411 H143 MUW 62 MUW H16 H16 H 0 1 N N N 20.862 30.599 14.047 -4.752 -0.346 -2.352 H16 MUW 63 MUW H221 1H22 H 0 0 N N N 19.020 28.324 14.834 -6.659 -1.899 -1.791 H221 MUW 64 MUW H222 2H22 H 0 0 N N N 20.816 28.347 14.688 -5.479 -2.602 -2.923 H222 MUW 65 MUW HO23 HO23 H 0 0 N N N 20.065 28.487 16.916 -5.931 -4.131 -1.189 HO23 MUW 66 MUW H171 1H17 H 0 0 N N N 18.700 30.789 15.836 -3.115 -2.374 -0.766 H171 MUW 67 MUW H172 2H17 H 0 0 N N N 19.500 32.147 14.856 -3.027 -2.164 -2.531 H172 MUW 68 MUW H181 1H18 H 0 0 N N N 17.681 31.168 13.124 -2.362 0.204 -2.217 H181 MUW 69 MUW H182 2H18 H 0 0 N N N 16.829 31.013 14.733 -2.449 -0.006 -0.451 H182 MUW 70 MUW H191 1H19 H 0 0 N N N 18.200 33.548 13.811 -0.700 -1.760 -0.573 H191 MUW 71 MUW H192 2H19 H 0 0 N N N 16.431 33.139 13.490 -0.613 -1.549 -2.339 H192 MUW 72 MUW H201 1H20 H 0 0 N N N 15.852 33.936 15.476 0.052 0.819 -2.024 H201 MUW 73 MUW H202 2H20 H 0 0 N N N 16.990 32.842 16.296 -0.035 0.608 -0.259 H202 MUW 74 MUW HN21 HN21 H 0 0 N N N 18.244 35.166 14.997 1.696 -1.363 -1.305 HN21 MUW 75 MUW H37 H37 H 0 1 N N N 19.200 36.762 16.058 4.082 -0.883 -1.796 H37 MUW 76 MUW HN38 HN38 H 0 0 N N N 18.374 37.163 18.926 5.500 0.925 -2.120 HN38 MUW 77 MUW H441 1H44 H 0 0 N N N 15.923 40.730 18.724 6.584 4.926 -0.245 H441 MUW 78 MUW H442 2H44 H 0 0 N N N 17.139 41.403 17.586 4.861 4.656 0.108 H442 MUW 79 MUW H443 3H44 H 0 0 N N N 16.069 40.056 17.065 6.107 3.856 1.095 H443 MUW 80 MUW H30 H30 H 0 1 N N N 19.962 35.388 18.654 4.210 0.098 1.091 H30 MUW 81 MUW H25 H25 H 0 1 N N N 20.854 38.059 16.192 2.688 -0.931 2.486 H25 MUW 82 MUW H26 H26 H 0 1 N N N 22.635 39.728 16.571 1.115 -2.757 2.992 H26 MUW 83 MUW H27 H27 H 0 1 N N N 24.088 39.530 18.561 0.888 -4.652 1.436 H27 MUW 84 MUW H28 H28 H 0 1 N N N 23.815 37.636 20.118 2.232 -4.720 -0.626 H28 MUW 85 MUW H29 H29 H 0 1 N N N 22.081 35.932 19.705 3.798 -2.890 -1.136 H29 MUW 86 MUW H32 H32 H 0 1 N N N 20.618 33.190 18.233 5.443 -2.381 -1.430 H32 MUW 87 MUW H33 H33 H 0 1 N N N 21.815 31.480 16.917 7.745 -3.254 -1.420 H33 MUW 88 MUW H34 H34 H 0 1 N N N 22.783 32.076 14.728 9.309 -2.582 0.359 H34 MUW 89 MUW H35 H35 H 0 1 N N N 22.599 34.380 13.879 8.572 -1.035 2.127 H35 MUW 90 MUW H36 H36 H 0 1 N N N 21.471 36.104 15.230 6.272 -0.154 2.112 H36 MUW 91 # 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 MUW O9 S7 DOUB N N 1 MUW S7 C1 SING N N 2 MUW S7 O8 DOUB N N 3 MUW S7 N10 SING N N 4 MUW C1 C2 SING Y N 5 MUW C1 C6 DOUB Y N 6 MUW C2 C3 DOUB Y N 7 MUW C2 H2 SING N N 8 MUW C3 C4 SING Y N 9 MUW C3 H3 SING N N 10 MUW C4 C15 SING N N 11 MUW C4 C5 DOUB Y N 12 MUW C15 N45 SING N N 13 MUW C15 H151 SING N N 14 MUW C15 H152 SING N N 15 MUW N45 H451 SING N N 16 MUW N45 H452 SING N N 17 MUW C5 C6 SING Y N 18 MUW C5 H5 SING N N 19 MUW C6 H6 SING N N 20 MUW N10 C11 SING N N 21 MUW N10 C16 SING N N 22 MUW C11 C12 SING N N 23 MUW C11 H111 SING N N 24 MUW C11 H112 SING N N 25 MUW C12 C14 SING N N 26 MUW C12 C13 SING N N 27 MUW C12 H12 SING N N 28 MUW C13 H131 SING N N 29 MUW C13 H132 SING N N 30 MUW C13 H133 SING N N 31 MUW C14 H141 SING N N 32 MUW C14 H142 SING N N 33 MUW C14 H143 SING N N 34 MUW C16 C17 SING N N 35 MUW C16 C22 SING N N 36 MUW C16 H16 SING N N 37 MUW C22 O23 SING N N 38 MUW C22 H221 SING N N 39 MUW C22 H222 SING N N 40 MUW O23 HO23 SING N N 41 MUW C17 C18 SING N N 42 MUW C17 H171 SING N N 43 MUW C17 H172 SING N N 44 MUW C18 C19 SING N N 45 MUW C18 H181 SING N N 46 MUW C18 H182 SING N N 47 MUW C19 C20 SING N N 48 MUW C19 H191 SING N N 49 MUW C19 H192 SING N N 50 MUW C20 N21 SING N N 51 MUW C20 H201 SING N N 52 MUW C20 H202 SING N N 53 MUW N21 C39 SING N N 54 MUW N21 HN21 SING N N 55 MUW C39 C37 SING N N 56 MUW C39 O40 DOUB N N 57 MUW C37 C30 SING N N 58 MUW C37 N38 SING N N 59 MUW C37 H37 SING N N 60 MUW N38 C41 SING N N 61 MUW N38 HN38 SING N N 62 MUW C41 O43 DOUB N N 63 MUW C41 O42 SING N N 64 MUW O42 C44 SING N N 65 MUW C44 H441 SING N N 66 MUW C44 H442 SING N N 67 MUW C44 H443 SING N N 68 MUW C30 C31 SING N N 69 MUW C30 C24 SING N N 70 MUW C30 H30 SING N N 71 MUW C24 C25 SING Y N 72 MUW C24 C29 DOUB Y N 73 MUW C25 C26 DOUB Y N 74 MUW C25 H25 SING N N 75 MUW C26 C27 SING Y N 76 MUW C26 H26 SING N N 77 MUW C27 C28 DOUB Y N 78 MUW C27 H27 SING N N 79 MUW C28 C29 SING Y N 80 MUW C28 H28 SING N N 81 MUW C29 H29 SING N N 82 MUW C31 C36 DOUB Y N 83 MUW C31 C32 SING Y N 84 MUW C32 C33 DOUB Y N 85 MUW C32 H32 SING N N 86 MUW C33 C34 SING Y N 87 MUW C33 H33 SING N N 88 MUW C34 C35 DOUB Y N 89 MUW C34 H34 SING N N 90 MUW C35 C36 SING Y N 91 MUW C35 H35 SING N N 92 MUW C36 H36 SING N N 93 # 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 MUW SMILES ACDLabs 10.04 "O=C(OC)NC(C(=O)NCCCCC(N(S(=O)(=O)c1ccc(cc1)CN)CC(C)C)CO)C(c2ccccc2)c3ccccc3" MUW SMILES_CANONICAL CACTVS 3.341 "COC(=O)N[C@@H](C(c1ccccc1)c2ccccc2)C(=O)NCCCC[C@@H](CO)N(CC(C)C)[S](=O)(=O)c3ccc(CN)cc3" MUW SMILES CACTVS 3.341 "COC(=O)N[CH](C(c1ccccc1)c2ccccc2)C(=O)NCCCC[CH](CO)N(CC(C)C)[S](=O)(=O)c3ccc(CN)cc3" MUW SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)C[N@@]([C@@H](CCCCNC(=O)[C@H](C(c1ccccc1)c2ccccc2)NC(=O)OC)CO)S(=O)(=O)c3ccc(cc3)CN" MUW SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)CN(C(CCCCNC(=O)C(C(c1ccccc1)c2ccccc2)NC(=O)OC)CO)S(=O)(=O)c3ccc(cc3)CN" MUW InChI InChI 1.03 "InChI=1S/C34H46N4O6S/c1-25(2)23-38(45(42,43)30-19-17-26(22-35)18-20-30)29(24-39)16-10-11-21-36-33(40)32(37-34(41)44-3)31(27-12-6-4-7-13-27)28-14-8-5-9-15-28/h4-9,12-15,17-20,25,29,31-32,39H,10-11,16,21-24,35H2,1-3H3,(H,36,40)(H,37,41)/t29-,32-/m0/s1" MUW InChIKey InChI 1.03 MIZXPWSGOFJDNM-NYDCQLBNSA-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 MUW "SYSTEMATIC NAME" ACDLabs 10.04 "N-{(5S)-5-[{[4-(aminomethyl)phenyl]sulfonyl}(2-methylpropyl)amino]-6-hydroxyhexyl}-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide" MUW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methyl N-[(2S)-1-[[(5S)-5-[[4-(aminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-6-hydroxy-hexyl]amino]-1-oxo-3,3-diphenyl-propan-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 MUW "Create component" 2007-06-04 RCSB MUW "Modify descriptor" 2011-06-04 RCSB #