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                    2008-10-14 
_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 InChI            InChI                1.02b 
;InChI=1/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/f/h36-37H
;
MUW InChIKey         InChI                1.02b MIZXPWSGOFJDNM-PTCIECODDS 
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 
# 
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" 
# 
