data_MUU
# 
_chem_comp.id                                    MUU 
_chem_comp.name                                  "N-[(1S,2R)-1-BENZYL-3-{(CYCLOPROPYLMETHYL)[(3-METHOXYPHENYL)SULFONYL]AMINO}-2-HYDROXYPROPYL]-N'-METHYLSUCCINAMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H35 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                        517.638 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MUU 
_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 
MUU O10  O10  O 0 1 N N N 17.292 31.431 14.386 1.968   1.999  1.139  O10  MUU 1  
MUU S8   S8   S 0 1 N N N 18.094 32.472 14.951 2.966   1.667  0.184  S8   MUU 2  
MUU O9   O9   O 0 1 N N N 18.618 33.362 13.952 3.651   2.639  -0.595 O9   MUU 3  
MUU C5   C5   C 0 1 Y N N 17.165 33.367 15.994 4.205   0.763  1.051  C5   MUU 4  
MUU C6   C6   C 0 1 Y N N 17.456 34.712 16.201 5.495   0.715  0.561  C6   MUU 5  
MUU C7   C7   C 0 1 Y N N 16.697 35.483 17.075 6.470   0.002  1.244  C7   MUU 6  
MUU O19  O19  O 0 1 N N N 17.041 36.812 17.224 7.740   -0.046 0.764  O19  MUU 7  
MUU C18  C18  C 0 1 N N N 16.538 37.647 18.260 8.692   -0.798 1.520  C18  MUU 8  
MUU C2   C2   C 0 1 Y N N 15.619 34.897 17.749 6.146   -0.660 2.419  C2   MUU 9  
MUU C3   C3   C 0 1 Y N N 15.325 33.555 17.558 4.854   -0.609 2.905  C3   MUU 10 
MUU C4   C4   C 0 1 Y N N 16.094 32.791 16.679 3.885   0.106  2.225  C4   MUU 11 
MUU N11  N11  N 0 1 N N N 19.383 31.778 15.663 2.258   0.623  -0.889 N11  MUU 12 
MUU C12  C12  C 0 1 N N N 20.223 32.728 16.425 2.798   0.487  -2.244 C12  MUU 13 
MUU C13  C13  C 0 1 N N N 21.660 32.199 16.424 3.764   -0.699 -2.290 C13  MUU 14 
MUU C15  C15  C 0 1 N N N 22.792 33.212 16.243 5.232   -0.402 -2.604 C15  MUU 15 
MUU C14  C14  C 0 1 N N N 22.418 32.284 15.096 4.348   -1.082 -3.652 C14  MUU 16 
MUU C16  C16  C 0 1 N N N 19.094 30.531 16.410 1.090   -0.163 -0.483 C16  MUU 17 
MUU C17  C17  C 0 1 N N R 19.981 29.426 15.785 -0.187  0.563  -0.908 C17  MUU 18 
MUU O18  O18  O 0 1 N N N 19.978 28.275 16.628 -0.249  0.623  -2.335 O18  MUU 19 
MUU C19  C19  C 0 1 N N S 19.579 29.016 14.355 -1.406  -0.194 -0.376 C19  MUU 20 
MUU C32  C32  C 0 1 N N N 18.255 28.250 14.309 -1.482  -1.569 -1.042 C32  MUU 21 
MUU C38  C38  C 0 1 Y N N 17.968 27.856 12.881 -2.608  -2.362 -0.430 C38  MUU 22 
MUU C33  C33  C 0 1 Y N N 18.170 26.543 12.457 -2.372  -3.160 0.674  C33  MUU 23 
MUU C34  C34  C 0 1 Y N N 17.927 26.174 11.145 -3.405  -3.887 1.235  C34  MUU 24 
MUU C35  C35  C 0 1 Y N N 17.474 27.123 10.240 -4.674  -3.816 0.693  C35  MUU 25 
MUU C36  C36  C 0 1 Y N N 17.293 28.423 10.655 -4.911  -3.017 -0.411 C36  MUU 26 
MUU C37  C37  C 0 1 Y N N 17.519 28.795 11.968 -3.878  -2.287 -0.969 C37  MUU 27 
MUU N20  N20  N 0 1 N N N 20.640 28.191 13.755 -2.622  0.563  -0.680 N20  MUU 28 
MUU C21  C21  C 0 1 N N N 21.404 28.593 12.731 -3.724  0.401  0.078  C21  MUU 29 
MUU O22  O22  O 0 1 N N N 21.300 29.694 12.222 -3.709  -0.373 1.012  O22  MUU 30 
MUU C23  C23  C 0 1 N N N 22.473 27.693 12.188 -4.976  1.180  -0.234 C23  MUU 31 
MUU C24  C24  C 0 1 N N N 21.847 26.651 11.293 -6.070  0.812  0.770  C24  MUU 32 
MUU C25  C25  C 0 1 N N N 22.945 25.749 10.789 -7.321  1.591  0.458  C25  MUU 33 
MUU O26  O26  O 0 1 N N N 23.657 25.126 11.587 -7.337  2.365  -0.476 O26  MUU 34 
MUU N27  N27  N 0 1 N N N 23.103 25.658 9.467  -8.424  1.428  1.216  N27  MUU 35 
MUU C28  C28  C 0 1 N N N 24.111 24.800 8.866  -9.640  2.186  0.912  C28  MUU 36 
MUU H6   H6   H 0 1 N N N 18.284 35.164 15.675 5.745   1.232  -0.354 H6   MUU 37 
MUU H181 1H18 H 0 0 N N N 16.408 37.055 19.178 8.773   -0.378 2.522  H181 MUU 38 
MUU H182 2H18 H 0 0 N N N 17.249 38.465 18.449 8.364   -1.836 1.586  H182 MUU 39 
MUU H183 3H18 H 0 0 N N N 15.568 38.066 17.954 9.663   -0.754 1.027  H183 MUU 40 
MUU H2   H2   H 0 1 N N N 15.015 35.491 18.419 6.903   -1.216 2.953  H2   MUU 41 
MUU H3   H3   H 0 1 N N N 14.501 33.101 18.089 4.601   -1.125 3.820  H3   MUU 42 
MUU H4   H4   H 0 1 N N N 15.859 31.748 16.528 2.877   0.148  2.610  H4   MUU 43 
MUU H121 1H12 H 0 0 N N N 20.189 33.721 15.953 1.982   0.317  -2.945 H121 MUU 44 
MUU H122 2H12 H 0 0 N N N 19.852 32.821 17.457 3.329   1.399  -2.517 H122 MUU 45 
MUU H13  H13  H 0 1 N N N 21.440 31.408 17.156 3.553   -1.506 -1.589 H13  MUU 46 
MUU H151 1H15 H 0 0 N N N 22.790 34.310 16.308 5.510   0.638  -2.777 H151 MUU 47 
MUU H152 2H15 H 0 0 N N N 23.716 33.468 16.782 5.986   -1.013 -2.109 H152 MUU 48 
MUU H141 1H14 H 0 0 N N N 23.012 31.531 14.558 4.521   -2.140 -3.846 H141 MUU 49 
MUU H142 2H14 H 0 0 N N N 22.146 32.406 14.037 4.044   -0.489 -4.514 H142 MUU 50 
MUU H161 1H16 H 0 0 N N N 19.332 30.658 17.476 1.128   -1.142 -0.961 H161 MUU 51 
MUU H162 2H16 H 0 0 N N N 18.028 30.268 16.343 1.095   -0.288 0.600  H162 MUU 52 
MUU H17  H17  H 0 1 N N N 20.989 29.859 15.705 -0.182  1.575  -0.502 H17  MUU 53 
MUU HO18 HO18 H 0 0 N N N 19.977 27.490 16.093 -0.257  -0.243 -2.765 HO18 MUU 54 
MUU H19  H19  H 0 1 N N N 19.443 29.945 13.782 -1.314  -0.317 0.703  H19  MUU 55 
MUU H321 1H32 H 0 0 N N N 18.327 27.348 14.935 -1.662  -1.447 -2.110 H321 MUU 56 
MUU H322 2H32 H 0 0 N N N 17.443 28.887 14.690 -0.541  -2.099 -0.891 H322 MUU 57 
MUU H33  H33  H 0 1 N N N 18.521 25.804 13.162 -1.380  -3.215 1.098  H33  MUU 58 
MUU H34  H34  H 0 1 N N N 18.089 25.154 10.828 -3.220  -4.510 2.097  H34  MUU 59 
MUU H35  H35  H 0 1 N N N 17.265 26.844 9.218  -5.481  -4.384 1.131  H35  MUU 60 
MUU H36  H36  H 0 1 N N N 16.968 29.166 9.942  -5.903  -2.962 -0.835 H36  MUU 61 
MUU H37  H37  H 0 1 N N N 17.346 29.814 12.280 -4.064  -1.660 -1.829 H37  MUU 62 
MUU HN20 HN20 H 0 0 N N N 20.799 27.279 14.133 -2.634  1.182  -1.427 HN20 MUU 63 
MUU H231 1H23 H 0 0 N N N 23.194 28.288 11.609 -4.765  2.247  -0.167 H231 MUU 64 
MUU H232 2H23 H 0 0 N N N 22.992 27.197 13.021 -5.312  0.938  -1.242 H232 MUU 65 
MUU H241 1H24 H 0 0 N N N 21.109 26.064 11.859 -6.280  -0.256 0.703  H241 MUU 66 
MUU H242 2H24 H 0 0 N N N 21.332 27.133 10.449 -5.734  1.053  1.778  H242 MUU 67 
MUU HN27 HN27 H 0 0 N N N 22.509 26.197 8.870  -8.411  0.809  1.963  HN27 MUU 68 
MUU H281 1H28 H 0 0 N N N 23.835 24.583 7.824  -9.430  3.253  0.979  H281 MUU 69 
MUU H282 2H28 H 0 0 N N N 25.086 25.309 8.888  -9.976  1.944  -0.096 H282 MUU 70 
MUU H283 3H28 H 0 0 N N N 24.175 23.859 9.431  -10.420 1.923  1.628  H283 MUU 71 
# 
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 
MUU O10 S8   DOUB N N 1  
MUU S8  O9   DOUB N N 2  
MUU S8  N11  SING N N 3  
MUU S8  C5   SING N N 4  
MUU C5  C6   DOUB Y N 5  
MUU C5  C4   SING Y N 6  
MUU C6  C7   SING Y N 7  
MUU C6  H6   SING N N 8  
MUU C7  O19  SING N N 9  
MUU C7  C2   DOUB Y N 10 
MUU O19 C18  SING N N 11 
MUU C18 H181 SING N N 12 
MUU C18 H182 SING N N 13 
MUU C18 H183 SING N N 14 
MUU C2  C3   SING Y N 15 
MUU C2  H2   SING N N 16 
MUU C3  C4   DOUB Y N 17 
MUU C3  H3   SING N N 18 
MUU C4  H4   SING N N 19 
MUU N11 C16  SING N N 20 
MUU N11 C12  SING N N 21 
MUU C12 C13  SING N N 22 
MUU C12 H121 SING N N 23 
MUU C12 H122 SING N N 24 
MUU C13 C14  SING N N 25 
MUU C13 C15  SING N N 26 
MUU C13 H13  SING N N 27 
MUU C15 C14  SING N N 28 
MUU C15 H151 SING N N 29 
MUU C15 H152 SING N N 30 
MUU C14 H141 SING N N 31 
MUU C14 H142 SING N N 32 
MUU C16 C17  SING N N 33 
MUU C16 H161 SING N N 34 
MUU C16 H162 SING N N 35 
MUU C17 C19  SING N N 36 
MUU C17 O18  SING N N 37 
MUU C17 H17  SING N N 38 
MUU O18 HO18 SING N N 39 
MUU C19 N20  SING N N 40 
MUU C19 C32  SING N N 41 
MUU C19 H19  SING N N 42 
MUU C32 C38  SING N N 43 
MUU C32 H321 SING N N 44 
MUU C32 H322 SING N N 45 
MUU C38 C37  DOUB Y N 46 
MUU C38 C33  SING Y N 47 
MUU C33 C34  DOUB Y N 48 
MUU C33 H33  SING N N 49 
MUU C34 C35  SING Y N 50 
MUU C34 H34  SING N N 51 
MUU C35 C36  DOUB Y N 52 
MUU C35 H35  SING N N 53 
MUU C36 C37  SING Y N 54 
MUU C36 H36  SING N N 55 
MUU C37 H37  SING N N 56 
MUU N20 C21  SING N N 57 
MUU N20 HN20 SING N N 58 
MUU C21 C23  SING N N 59 
MUU C21 O22  DOUB N N 60 
MUU C23 C24  SING N N 61 
MUU C23 H231 SING N N 62 
MUU C23 H232 SING N N 63 
MUU C24 C25  SING N N 64 
MUU C24 H241 SING N N 65 
MUU C24 H242 SING N N 66 
MUU C25 N27  SING N N 67 
MUU C25 O26  DOUB N N 68 
MUU N27 C28  SING N N 69 
MUU N27 HN27 SING N N 70 
MUU C28 H281 SING N N 71 
MUU C28 H282 SING N N 72 
MUU C28 H283 SING N N 73 
# 
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 
MUU SMILES           ACDLabs              10.04 O=S(=O)(N(CC(O)C(NC(=O)CCC(=O)NC)Cc1ccccc1)CC2CC2)c3cccc(OC)c3 
MUU InChI            InChI                1.02b 
InChI=1/C26H35N3O6S/c1-27-25(31)13-14-26(32)28-23(15-19-7-4-3-5-8-19)24(30)18-29(17-20-11-12-20)36(33,34)22-10-6-9-21(16-22)35-2/h3-10,16,20,23-24,30H,11-15,17-18H2,1-2H3,(H,27,31)(H,28,32)/t23-,24+/m0/s1/f/h27-28H 
MUU InChIKey         InChI                1.02b XCGCXCBWFPNYSI-SGIAPRQVDZ 
MUU SMILES_CANONICAL CACTVS               3.341 CNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC2CC2)[S](=O)(=O)c3cccc(OC)c3 
MUU SMILES           CACTVS               3.341 CNC(=O)CCC(=O)N[CH](Cc1ccccc1)[CH](O)CN(CC2CC2)[S](=O)(=O)c3cccc(OC)c3 
MUU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@@H](C[N@](CC2CC2)S(=O)(=O)c3cccc(c3)OC)O 
MUU SMILES           "OpenEye OEToolkits" 1.5.0 CNC(=O)CCC(=O)NC(Cc1ccccc1)C(CN(CC2CC2)S(=O)(=O)c3cccc(c3)OC)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 
MUU "SYSTEMATIC NAME" ACDLabs              10.04 "N-[(1S,2R)-1-benzyl-3-{(cyclopropylmethyl)[(3-methoxyphenyl)sulfonyl]amino}-2-hydroxypropyl]-N'-methylbutanediamide"     
MUU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(2S,3R)-4-[cyclopropylmethyl-(3-methoxyphenyl)sulfonyl-amino]-3-hydroxy-1-phenyl-butan-2-yl]-N'-methyl-butanediamide" 
# 
