data_MUV
# 
_chem_comp.id                                    MUV 
_chem_comp.name                                  "N-{(1S,2R)-1-BENZYL-3-[(CYCLOPROPYLMETHYL)(2-FURYLSULFONYL)AMINO]-2-HYDROXYPROPYL}-N'-METHYLSUCCINAMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H31 N3 O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-05-08 
_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                        477.574 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MUV 
_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 
MUV O26  O26  O 0 1 N N N 23.679 25.125 11.556 6.290  -2.403 1.066  O26  MUV 1  
MUV C25  C25  C 0 1 N N N 22.925 25.741 10.807 6.366  -1.233 1.375  C25  MUV 2  
MUV N27  N27  N 0 1 N N N 22.947 25.590 9.479  7.511  -0.746 1.894  N27  MUV 3  
MUV C28  C28  C 0 1 N N N 23.849 24.674 8.803  8.663  -1.631 2.085  C28  MUV 4  
MUV C24  C24  C 0 1 N N N 21.907 26.688 11.408 5.183  -0.321 1.173  C24  MUV 5  
MUV C23  C23  C 0 1 N N N 22.617 27.709 12.278 4.024  -1.116 0.568  C23  MUV 6  
MUV C21  C21  C 0 1 N N N 21.523 28.639 12.780 2.842  -0.204 0.366  C21  MUV 7  
MUV O22  O22  O 0 1 N N N 21.395 29.730 12.246 2.918  0.966  0.675  O22  MUV 8  
MUV N20  N20  N 0 1 N N N 20.732 28.214 13.766 1.699  -0.689 -0.159 N20  MUV 9  
MUV C19  C19  C 0 1 N N S 19.636 28.988 14.345 0.549  0.197  -0.355 C19  MUV 10 
MUV C32  C32  C 0 1 N N N 18.370 28.131 14.254 0.686  0.920  -1.697 C32  MUV 11 
MUV C38  C38  C 0 1 Y N N 18.104 27.770 12.798 1.887  1.829  -1.658 C38  MUV 12 
MUV C37  C37  C 0 1 Y N N 17.565 28.716 11.931 3.125  1.354  -2.050 C37  MUV 13 
MUV C36  C36  C 0 1 Y N N 17.320 28.392 10.595 4.227  2.188  -2.014 C36  MUV 14 
MUV C35  C35  C 0 1 Y N N 17.620 27.118 10.123 4.092  3.495  -1.587 C35  MUV 15 
MUV C34  C34  C 0 1 Y N N 18.149 26.171 10.990 2.854  3.970  -1.196 C34  MUV 16 
MUV C33  C33  C 0 1 Y N N 18.392 26.497 12.318 1.750  3.138  -1.236 C33  MUV 17 
MUV C17  C17  C 0 1 N N R 20.007 29.358 15.791 -0.739 -0.629 -0.350 C17  MUV 18 
MUV O18  O18  O 0 1 N N N 20.051 28.188 16.618 -0.744 -1.510 -1.474 O18  MUV 19 
MUV C16  C16  C 0 1 N N N 19.058 30.405 16.395 -1.946 0.308  -0.430 C16  MUV 20 
MUV N11  N11  N 0 1 N N N 19.353 31.699 15.731 -3.179 -0.473 -0.304 N11  MUV 21 
MUV C12  C12  C 0 1 N N N 20.095 32.644 16.588 -3.769 -1.106 -1.487 C12  MUV 22 
MUV C13  C13  C 0 1 N N N 21.544 32.158 16.680 -3.106 -2.465 -1.722 C13  MUV 23 
MUV C14  C14  C 0 1 N N N 22.422 32.334 15.441 -3.666 -3.338 -2.846 C14  MUV 24 
MUV C15  C15  C 0 1 N N N 22.632 33.231 16.652 -2.311 -2.648 -3.017 C15  MUV 25 
MUV S8   S8   S 0 1 N N N 18.087 32.340 14.948 -3.906 -0.641 1.174  S8   MUV 26 
MUV O9   O9   O 0 1 N N N 18.633 33.303 14.035 -4.687 -1.827 1.105  O9   MUV 27 
MUV O10  O10  O 0 1 N N N 17.416 31.288 14.259 -2.891 -0.434 2.147  O10  MUV 28 
MUV C5   C5   C 0 1 Y N N 16.961 33.109 15.900 -5.043 0.693  1.350  C5   MUV 29 
MUV O4   O4   O 0 1 Y N N 16.739 34.460 15.921 -4.768 1.895  1.882  O4   MUV 30 
MUV C3   C3   C 0 1 Y N N 15.693 34.658 16.819 -5.870 2.661  1.854  C3   MUV 31 
MUV C2   C2   C 0 1 Y N N 15.289 33.423 17.325 -6.868 1.950  1.299  C2   MUV 32 
MUV C1   C1   C 0 1 Y N N 16.105 32.418 16.707 -6.333 0.683  0.970  C1   MUV 33 
MUV HN27 HN27 H 0 0 N N N 22.314 26.132 8.926  7.572  0.190  2.141  HN27 MUV 34 
MUV H281 1H28 H 0 0 N N N 24.077 25.058 7.798  8.965  -2.047 1.124  H281 MUV 35 
MUV H282 2H28 H 0 0 N N N 24.781 24.584 9.381  9.490  -1.064 2.512  H282 MUV 36 
MUV H283 3H28 H 0 0 N N N 23.372 23.686 8.718  8.390  -2.442 2.761  H283 MUV 37 
MUV H241 1H24 H 0 0 N N N 21.367 27.206 10.602 4.877  0.095  2.132  H241 MUV 38 
MUV H242 2H24 H 0 0 N N N 21.193 26.118 12.020 5.460  0.489  0.498  H242 MUV 39 
MUV H231 1H23 H 0 0 N N N 23.131 27.219 13.118 4.331  -1.532 -0.392 H231 MUV 40 
MUV H232 2H23 H 0 0 N N N 23.391 28.254 11.718 3.748  -1.925 1.243  H232 MUV 41 
MUV HN20 HN20 H 0 0 N N N 20.901 27.300 14.136 1.637  -1.625 -0.406 HN20 MUV 42 
MUV H19  H19  H 0 1 N N N 19.453 29.930 13.807 0.513  0.931  0.451  H19  MUV 43 
MUV H321 1H32 H 0 0 N N N 18.507 27.211 14.841 0.810  0.187  -2.493 H321 MUV 44 
MUV H322 2H32 H 0 0 N N N 17.515 28.697 14.653 -0.211 1.511  -1.884 H322 MUV 45 
MUV H37  H37  H 0 1 N N N 17.335 29.707 12.294 3.231  0.333  -2.384 H37  MUV 46 
MUV H36  H36  H 0 1 N N N 16.898 29.130 9.929  5.195  1.817  -2.320 H36  MUV 47 
MUV H35  H35  H 0 1 N N N 17.442 26.867 9.088  4.953  4.146  -1.559 H35  MUV 48 
MUV H34  H34  H 0 1 N N N 18.372 25.177 10.630 2.748  4.991  -0.862 H34  MUV 49 
MUV H33  H33  H 0 1 N N N 18.808 25.755 12.984 0.783  3.509  -0.934 H33  MUV 50 
MUV H17  H17  H 0 1 N N N 21.008 29.812 15.755 -0.792 -1.212 0.570  H17  MUV 51 
MUV HO18 HO18 H 0 0 N N N 20.061 27.412 16.070 -0.699 -1.058 -2.328 HO18 MUV 52 
MUV H161 1H16 H 0 0 N N N 18.011 30.117 16.219 -1.894 1.037  0.379  H161 MUV 53 
MUV H162 2H16 H 0 0 N N N 19.205 30.483 17.482 -1.940 0.827  -1.388 H162 MUV 54 
MUV H121 1H12 H 0 0 N N N 20.064 33.653 16.151 -4.838 -1.246 -1.329 H121 MUV 55 
MUV H122 2H12 H 0 0 N N N 19.642 32.688 17.590 -3.611 -0.469 -2.357 H122 MUV 56 
MUV H13  H13  H 0 1 N N N 21.292 31.315 17.340 -2.737 -2.969 -0.829 H13  MUV 57 
MUV H141 1H14 H 0 0 N N N 23.105 31.633 14.938 -3.665 -4.418 -2.693 H141 MUV 58 
MUV H142 2H14 H 0 0 N N N 22.249 32.486 14.365 -4.506 -2.945 -3.418 H142 MUV 59 
MUV H151 1H15 H 0 0 N N N 22.566 34.324 16.757 -2.260 -1.801 -3.700 H151 MUV 60 
MUV H152 2H15 H 0 0 N N N 23.483 33.510 17.291 -1.419 -3.273 -2.975 H152 MUV 61 
MUV H3   H3   H 0 1 N N N 15.264 35.614 17.081 -5.944 3.677  2.215  H3   MUV 62 
MUV H2   H2   H 0 1 N N N 14.506 33.254 18.049 -7.882 2.284  1.133  H2   MUV 63 
MUV H1   H1   H 0 1 N N N 16.053 31.349 16.849 -6.861 -0.136 0.504  H1   MUV 64 
# 
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 
MUV O26 C25  DOUB N N 1  
MUV C25 N27  SING N N 2  
MUV C25 C24  SING N N 3  
MUV N27 C28  SING N N 4  
MUV N27 HN27 SING N N 5  
MUV C28 H281 SING N N 6  
MUV C28 H282 SING N N 7  
MUV C28 H283 SING N N 8  
MUV C24 C23  SING N N 9  
MUV C24 H241 SING N N 10 
MUV C24 H242 SING N N 11 
MUV C23 C21  SING N N 12 
MUV C23 H231 SING N N 13 
MUV C23 H232 SING N N 14 
MUV C21 O22  DOUB N N 15 
MUV C21 N20  SING N N 16 
MUV N20 C19  SING N N 17 
MUV N20 HN20 SING N N 18 
MUV C19 C32  SING N N 19 
MUV C19 C17  SING N N 20 
MUV C19 H19  SING N N 21 
MUV C32 C38  SING N N 22 
MUV C32 H321 SING N N 23 
MUV C32 H322 SING N N 24 
MUV C38 C37  DOUB Y N 25 
MUV C38 C33  SING Y N 26 
MUV C37 C36  SING Y N 27 
MUV C37 H37  SING N N 28 
MUV C36 C35  DOUB Y N 29 
MUV C36 H36  SING N N 30 
MUV C35 C34  SING Y N 31 
MUV C35 H35  SING N N 32 
MUV C34 C33  DOUB Y N 33 
MUV C34 H34  SING N N 34 
MUV C33 H33  SING N N 35 
MUV C17 C16  SING N N 36 
MUV C17 O18  SING N N 37 
MUV C17 H17  SING N N 38 
MUV O18 HO18 SING N N 39 
MUV C16 N11  SING N N 40 
MUV C16 H161 SING N N 41 
MUV C16 H162 SING N N 42 
MUV N11 S8   SING N N 43 
MUV N11 C12  SING N N 44 
MUV C12 C13  SING N N 45 
MUV C12 H121 SING N N 46 
MUV C12 H122 SING N N 47 
MUV C13 C14  SING N N 48 
MUV C13 C15  SING N N 49 
MUV C13 H13  SING N N 50 
MUV C14 C15  SING N N 51 
MUV C14 H141 SING N N 52 
MUV C14 H142 SING N N 53 
MUV C15 H151 SING N N 54 
MUV C15 H152 SING N N 55 
MUV S8  O9   DOUB N N 56 
MUV S8  O10  DOUB N N 57 
MUV S8  C5   SING N N 58 
MUV C5  O4   SING Y N 59 
MUV C5  C1   DOUB Y N 60 
MUV O4  C3   SING Y N 61 
MUV C3  C2   DOUB Y N 62 
MUV C3  H3   SING N N 63 
MUV C2  C1   SING Y N 64 
MUV C2  H2   SING N N 65 
MUV C1  H1   SING N N 66 
# 
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 
MUV SMILES           ACDLabs              10.04 O=S(=O)(N(CC1CC1)CC(O)C(NC(=O)CCC(=O)NC)Cc2ccccc2)c3occc3                                                                                                                                              
MUV InChI            InChI                1.02b InChI=1/C23H31N3O6S/c1-24-21(28)11-12-22(29)25-19(14-17-6-3-2-4-7-17)20(27)16-26(15-18-9-10-18)33(30,31)23-8-5-13-32-23/h2-8,13,18-20,27H,9-12,14-16H2,1H3,(H,24,28)(H,25,29)/t19-,20+/m0/s1/f/h24-25H 
MUV InChIKey         InChI                1.02b IKOPFHKAECNGQI-AVLKJDGKDM                                                                                                                                                                              
MUV SMILES_CANONICAL CACTVS               3.341 CNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC2CC2)[S](=O)(=O)c3occc3                                                                                                                                   
MUV SMILES           CACTVS               3.341 CNC(=O)CCC(=O)N[CH](Cc1ccccc1)[CH](O)CN(CC2CC2)[S](=O)(=O)c3occc3                                                                                                                                      
MUV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@@H](C[N@](CC2CC2)S(=O)(=O)c3ccco3)O                                                                                                                                 
MUV SMILES           "OpenEye OEToolkits" 1.5.0 CNC(=O)CCC(=O)NC(Cc1ccccc1)C(CN(CC2CC2)S(=O)(=O)c3ccco3)O                                                                                                                                              
# 
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 
MUV "SYSTEMATIC NAME" ACDLabs              10.04 "N-{(1S,2R)-1-benzyl-3-[(cyclopropylmethyl)(furan-2-ylsulfonyl)amino]-2-hydroxypropyl}-N'-methylbutanediamide"      
MUV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N'-[(2S,3R)-4-(cyclopropylmethyl-(furan-2-ylsulfonyl)amino)-3-hydroxy-1-phenyl-butan-2-yl]-N-methyl-butanediamide" 
# 
