data_MZ9
# 
_chem_comp.id                                    MZ9 
_chem_comp.name                                  N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{[(4-METHOXYPHENYL)SULFONYL][(2S)-2-METHYLBUTYL]AMINO}PROPYL]-4-OXOHEXANAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H40 N2 O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-07-12 
_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                        532.692 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MZ9 
_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        ? 
_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 
MZ9 O22  O22  O 0 1 N N N 21.256 29.826 12.174 3.604  -1.094 0.327  O22  MZ9 1  
MZ9 C21  C21  C 0 1 N N N 21.251 28.728 12.706 3.223  -0.195 -0.393 C21  MZ9 2  
MZ9 C22  C22  C 0 1 N N N 22.200 27.675 12.193 4.208  0.542  -1.263 C22  MZ9 3  
MZ9 C23  C23  C 0 1 N N N 21.789 27.234 10.792 5.609  -0.035 -1.049 C23  MZ9 4  
MZ9 C24  C24  C 0 1 N N N 21.510 25.750 10.649 6.595  0.702  -1.919 C24  MZ9 5  
MZ9 O25  O25  O 0 1 N N N 21.801 24.934 11.524 6.215  1.597  -2.636 O25  MZ9 6  
MZ9 C26  C26  C 0 1 N N N 20.856 25.341 9.346  8.053  0.323  -1.894 C26  MZ9 7  
MZ9 C27  C27  C 0 1 N N N 20.696 23.848 9.200  8.829  1.219  -2.861 C27  MZ9 8  
MZ9 N20  N20  N 0 1 N N N 20.465 28.349 13.716 1.918  0.140  -0.419 N20  MZ9 9  
MZ9 C19  C19  C 0 1 N N S 19.448 29.181 14.333 0.959  -0.581 0.422  C19  MZ9 10 
MZ9 C32  C32  C 0 1 N N N 18.133 28.402 14.304 0.940  0.041  1.820  C32  MZ9 11 
MZ9 C38  C38  C 0 1 Y N N 17.824 28.023 12.868 2.280  -0.163 2.478  C38  MZ9 12 
MZ9 C37  C37  C 0 1 Y N N 17.476 29.001 11.940 3.276  0.783  2.325  C37  MZ9 13 
MZ9 C36  C36  C 0 1 Y N N 17.202 28.650 10.618 4.505  0.596  2.929  C36  MZ9 14 
MZ9 C35  C35  C 0 1 Y N N 17.277 27.317 10.221 4.738  -0.536 3.688  C35  MZ9 15 
MZ9 C34  C34  C 0 1 Y N N 17.628 26.343 11.141 3.741  -1.481 3.842  C34  MZ9 16 
MZ9 C33  C33  C 0 1 Y N N 17.903 26.688 12.464 2.511  -1.292 3.241  C33  MZ9 17 
MZ9 C17  C17  C 0 1 N N R 19.899 29.595 15.732 -0.436 -0.485 -0.199 C17  MZ9 18 
MZ9 O18  O18  O 0 1 N N N 19.875 28.478 16.637 -0.871 0.877  -0.186 O18  MZ9 19 
MZ9 C16  C16  C 0 1 N N N 19.066 30.740 16.315 -1.413 -1.340 0.610  C16  MZ9 20 
MZ9 N11  N11  N 0 1 N N N 19.342 31.975 15.546 -2.717 -1.356 -0.058 N11  MZ9 21 
MZ9 C12  C12  C 0 1 N N N 20.058 32.999 16.345 -2.860 -1.992 -1.370 C12  MZ9 22 
MZ9 C13  C13  C 0 1 N N S 21.548 32.674 16.423 -2.649 -3.501 -1.231 C13  MZ9 23 
MZ9 C14  C14  C 0 1 N N N 22.214 32.604 15.045 -3.777 -4.097 -0.386 C14  MZ9 24 
MZ9 C15  C15  C 0 1 N N N 22.252 33.664 17.355 -2.654 -4.147 -2.618 C15  MZ9 25 
MZ9 C18  C18  C 0 1 N N N 22.178 35.102 16.896 -2.320 -5.634 -2.489 C18  MZ9 26 
MZ9 S8   S8   S 0 1 N N N 18.008 32.587 14.849 -4.029 -0.655 0.669  S8   MZ9 27 
MZ9 O10  O10  O 0 1 N N N 17.218 31.527 14.291 -5.178 -1.279 0.113  O10  MZ9 28 
MZ9 O9   O9   O 0 1 N N N 18.476 33.434 13.786 -3.753 -0.637 2.063  O9   MZ9 29 
MZ9 C5   C5   C 0 1 Y N N 17.137 33.442 15.906 -4.076 1.028  0.150  C5   MZ9 30 
MZ9 C6   C6   C 0 1 Y N N 17.375 34.805 16.079 -4.778 1.380  -0.989 C6   MZ9 31 
MZ9 C7   C7   C 0 1 Y N N 16.649 35.559 16.996 -4.816 2.698  -1.398 C7   MZ9 32 
MZ9 C4   C4   C 0 1 Y N N 16.149 32.839 16.679 -3.417 1.996  0.884  C4   MZ9 33 
MZ9 C3   C3   C 0 1 Y N N 15.414 33.590 17.604 -3.453 3.317  0.479  C3   MZ9 34 
MZ9 C2   C2   C 0 1 Y N N 15.653 34.950 17.771 -4.151 3.671  -0.666 C2   MZ9 35 
MZ9 O19  O19  O 0 1 N N N 14.906 35.631 18.706 -4.187 4.969  -1.067 O19  MZ9 36 
MZ9 C20  C20  C 0 1 N N N 14.948 37.051 18.905 -3.479 5.916  -0.264 C20  MZ9 37 
MZ9 H221 1H22 H 0 0 N N N 23.218 28.091 12.158 3.925  0.429  -2.309 H221 MZ9 38 
MZ9 H222 2H22 H 0 0 N N N 22.171 26.806 12.867 4.207  1.599  -0.998 H222 MZ9 39 
MZ9 H231 1H23 H 0 0 N N N 20.869 27.775 10.527 5.893  0.078  -0.003 H231 MZ9 40 
MZ9 H232 2H23 H 0 0 N N N 22.640 27.458 10.131 5.611  -1.092 -1.314 H232 MZ9 41 
MZ9 H261 1H26 H 0 0 N N N 19.857 25.799 9.304  8.444  0.452  -0.885 H261 MZ9 42 
MZ9 H262 2H26 H 0 0 N N N 21.511 25.681 8.530  8.163  -0.718 -2.196 H262 MZ9 43 
MZ9 H271 1H27 H 0 0 N N N 20.657 23.586 8.132  9.884  0.945  -2.843 H271 MZ9 44 
MZ9 H272 2H27 H 0 0 N N N 21.550 23.340 9.671  8.438  1.091  -3.870 H272 MZ9 45 
MZ9 H273 3H27 H 0 0 N N N 19.764 23.530 9.690  8.720  2.261  -2.558 H273 MZ9 46 
MZ9 HN20 HN20 H 0 0 N N N 20.586 27.423 14.074 1.614  0.859  -0.995 HN20 MZ9 47 
MZ9 H19  H19  H 0 1 N N N 19.291 30.122 13.786 1.254  -1.628 0.493  H19  MZ9 48 
MZ9 H321 1H32 H 0 0 N N N 18.226 27.493 14.916 0.732  1.108  1.740  H321 MZ9 49 
MZ9 H322 2H32 H 0 0 N N N 17.321 29.023 14.711 0.164  -0.437 2.419  H322 MZ9 50 
MZ9 H37  H37  H 0 1 N N N 17.418 30.035 12.245 3.095  1.667  1.732  H37  MZ9 51 
MZ9 H36  H36  H 0 1 N N N 16.932 29.412 9.902  5.284  1.335  2.808  H36  MZ9 52 
MZ9 H35  H35  H 0 1 N N N 17.062 27.044 9.199  5.699  -0.682 4.159  H35  MZ9 53 
MZ9 H34  H34  H 0 1 N N N 17.689 25.310 10.832 3.923  -2.365 4.435  H34  MZ9 54 
MZ9 H33  H33  H 0 1 N N N 18.177 25.923 13.176 1.731  -2.029 3.365  H33  MZ9 55 
MZ9 H17  H17  H 0 1 N N N 20.931 29.957 15.619 -0.402 -0.846 -1.227 H17  MZ9 56 
MZ9 HO18 HO18 H 0 0 N N N 19.870 27.668 16.141 -0.924 1.264  0.698  HO18 MZ9 57 
MZ9 H161 1H16 H 0 0 N N N 17.997 30.492 16.245 -1.031 -2.358 0.684  H161 MZ9 58 
MZ9 H162 2H16 H 0 0 N N N 19.331 30.893 17.372 -1.523 -0.919 1.610  H162 MZ9 59 
MZ9 H121 1H12 H 0 0 N N N 19.928 33.982 15.869 -3.859 -1.799 -1.760 H121 MZ9 60 
MZ9 H122 2H12 H 0 0 N N N 19.643 33.009 17.364 -2.117 -1.583 -2.055 H122 MZ9 61 
MZ9 H13  H13  H 0 1 N N N 21.649 31.664 16.847 -1.692 -3.691 -0.745 H13  MZ9 62 
MZ9 H141 1H14 H 0 0 N N N 21.440 32.587 14.264 -3.626 -5.173 -0.287 H141 MZ9 63 
MZ9 H142 2H14 H 0 0 N N N 22.858 33.485 14.904 -3.773 -3.637 0.602  H142 MZ9 64 
MZ9 H143 3H14 H 0 0 N N N 22.822 31.690 14.978 -4.734 -3.908 -0.871 H143 MZ9 65 
MZ9 H151 1H15 H 0 0 N N N 21.774 33.598 18.343 -3.641 -4.034 -3.067 H151 MZ9 66 
MZ9 H152 2H15 H 0 0 N N N 23.317 33.387 17.371 -1.910 -3.660 -3.248 H152 MZ9 67 
MZ9 H181 1H18 H 0 0 N N N 22.160 35.767 17.772 -1.334 -5.747 -2.039 H181 MZ9 68 
MZ9 H182 2H18 H 0 0 N N N 23.057 35.335 16.277 -3.065 -6.121 -1.859 H182 MZ9 69 
MZ9 H183 3H18 H 0 0 N N N 21.263 35.251 16.304 -2.324 -6.094 -3.477 H183 MZ9 70 
MZ9 H6   H6   H 0 1 N N N 18.140 35.286 15.488 -5.296 0.622  -1.559 H6   MZ9 71 
MZ9 H7   H7   H 0 1 N N N 16.853 36.613 17.110 -5.364 2.972  -2.288 H7   MZ9 72 
MZ9 H4   H4   H 0 1 N N N 15.948 31.784 16.564 -2.873 1.720  1.776  H4   MZ9 73 
MZ9 H3   H3   H 0 1 N N N 14.651 33.107 18.196 -2.937 4.072  1.054  H3   MZ9 74 
MZ9 H201 1H20 H 0 0 N N N 14.959 37.271 19.983 -3.589 6.911  -0.695 H201 MZ9 75 
MZ9 H202 2H20 H 0 0 N N N 15.857 37.460 18.439 -3.885 5.910  0.747  H202 MZ9 76 
MZ9 H203 3H20 H 0 0 N N N 14.061 37.512 18.446 -2.423 5.648  -0.234 H203 MZ9 77 
# 
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 
MZ9 O22 C21  DOUB N N 1  
MZ9 C21 C22  SING N N 2  
MZ9 C21 N20  SING N N 3  
MZ9 C22 C23  SING N N 4  
MZ9 C22 H221 SING N N 5  
MZ9 C22 H222 SING N N 6  
MZ9 C23 C24  SING N N 7  
MZ9 C23 H231 SING N N 8  
MZ9 C23 H232 SING N N 9  
MZ9 C24 C26  SING N N 10 
MZ9 C24 O25  DOUB N N 11 
MZ9 C26 C27  SING N N 12 
MZ9 C26 H261 SING N N 13 
MZ9 C26 H262 SING N N 14 
MZ9 C27 H271 SING N N 15 
MZ9 C27 H272 SING N N 16 
MZ9 C27 H273 SING N N 17 
MZ9 N20 C19  SING N N 18 
MZ9 N20 HN20 SING N N 19 
MZ9 C19 C32  SING N N 20 
MZ9 C19 C17  SING N N 21 
MZ9 C19 H19  SING N N 22 
MZ9 C32 C38  SING N N 23 
MZ9 C32 H321 SING N N 24 
MZ9 C32 H322 SING N N 25 
MZ9 C38 C37  DOUB Y N 26 
MZ9 C38 C33  SING Y N 27 
MZ9 C37 C36  SING Y N 28 
MZ9 C37 H37  SING N N 29 
MZ9 C36 C35  DOUB Y N 30 
MZ9 C36 H36  SING N N 31 
MZ9 C35 C34  SING Y N 32 
MZ9 C35 H35  SING N N 33 
MZ9 C34 C33  DOUB Y N 34 
MZ9 C34 H34  SING N N 35 
MZ9 C33 H33  SING N N 36 
MZ9 C17 C16  SING N N 37 
MZ9 C17 O18  SING N N 38 
MZ9 C17 H17  SING N N 39 
MZ9 O18 HO18 SING N N 40 
MZ9 C16 N11  SING N N 41 
MZ9 C16 H161 SING N N 42 
MZ9 C16 H162 SING N N 43 
MZ9 N11 S8   SING N N 44 
MZ9 N11 C12  SING N N 45 
MZ9 C12 C13  SING N N 46 
MZ9 C12 H121 SING N N 47 
MZ9 C12 H122 SING N N 48 
MZ9 C13 C14  SING N N 49 
MZ9 C13 C15  SING N N 50 
MZ9 C13 H13  SING N N 51 
MZ9 C14 H141 SING N N 52 
MZ9 C14 H142 SING N N 53 
MZ9 C14 H143 SING N N 54 
MZ9 C15 C18  SING N N 55 
MZ9 C15 H151 SING N N 56 
MZ9 C15 H152 SING N N 57 
MZ9 C18 H181 SING N N 58 
MZ9 C18 H182 SING N N 59 
MZ9 C18 H183 SING N N 60 
MZ9 S8  O9   DOUB N N 61 
MZ9 S8  O10  DOUB N N 62 
MZ9 S8  C5   SING N N 63 
MZ9 C5  C6   DOUB Y N 64 
MZ9 C5  C4   SING Y N 65 
MZ9 C6  C7   SING Y N 66 
MZ9 C6  H6   SING N N 67 
MZ9 C7  C2   DOUB Y N 68 
MZ9 C7  H7   SING N N 69 
MZ9 C4  C3   DOUB Y N 70 
MZ9 C4  H4   SING N N 71 
MZ9 C3  C2   SING Y N 72 
MZ9 C3  H3   SING N N 73 
MZ9 C2  O19  SING N N 74 
MZ9 O19 C20  SING N N 75 
MZ9 C20 H201 SING N N 76 
MZ9 C20 H202 SING N N 77 
MZ9 C20 H203 SING N N 78 
# 
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 
MZ9 SMILES           ACDLabs              10.04 O=C(CC)CCC(=O)NC(Cc1ccccc1)C(O)CN(S(=O)(=O)c2ccc(OC)cc2)CC(C)CC 
MZ9 InChI            InChI                1.02b 
InChI=1/C28H40N2O6S/c1-5-21(3)19-30(37(34,35)25-15-13-24(36-4)14-16-25)20-27(32)26(18-22-10-8-7-9-11-22)29-28(33)17-12-23(31)6-2/h7-11,13-16,21,26-27,32H,5-6,12,17-20H2,1-4H3,(H,29,33)/t21-,26-,27+/m0/s1/f/h29H 
MZ9 InChIKey         InChI                1.02b JJMPZKDTRWEIEO-QATVOWQIDH 
MZ9 SMILES_CANONICAL CACTVS               3.341 CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)CC)[S](=O)(=O)c2ccc(OC)cc2 
MZ9 SMILES           CACTVS               3.341 CC[CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)CCC(=O)CC)[S](=O)(=O)c2ccc(OC)cc2 
MZ9 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC[C@H](C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)CCC(=O)CC)O)S(=O)(=O)c2ccc(cc2)OC 
MZ9 SMILES           "OpenEye OEToolkits" 1.5.0 CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)CCC(=O)CC)O)S(=O)(=O)c2ccc(cc2)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 
MZ9 "SYSTEMATIC NAME" ACDLabs              10.04 N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}propyl]-4-oxohexanamide      
MZ9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenyl-butan-2-yl]-4-oxo-hexanamide 
# 
