data_MY9
# 
_chem_comp.id                                    MY9 
_chem_comp.name                                  "N-{(1S,2S)-1-BENZYL-2-HYDROXY-2-[(4S)-1,2,2-TRIMETHYL-5-OXOIMIDAZOLIDIN-4-YL]ETHYL}-N'-[(1R)-1-(4-FLUOROPHENYL)ETHYL]-5-[METHYL(METHYLSULFONYL)AMINO]ISOPHTHALAMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H40 F N5 O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-03-28 
_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                        653.764 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MY9 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye OEToolkits" 
_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                  EBI 
# 
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 
MY9 C1   C1   C 0 1 N N N 32.185 44.274 6.081  -9.884  0.374  1.324  C1   MY9 1  
MY9 C2   C2   C 0 1 N N N 32.606 45.304 5.117  -10.518 0.695  0.136  C2   MY9 2  
MY9 C3   C3   C 0 1 N N N 32.573 46.734 5.377  -11.892 0.609  0.001  C3   MY9 3  
MY9 C4   C4   C 0 1 N N N 32.119 47.166 6.677  -12.658 0.188  1.088  C4   MY9 4  
MY9 C5   C5   C 0 1 N N N 31.764 46.137 7.622  -12.037 -0.140 2.294  C5   MY9 5  
MY9 C6   C6   C 0 1 N N N 31.773 44.705 7.384  -10.650 -0.047 2.411  C6   MY9 6  
MY9 C7   C7   C 0 1 N N N 33.131 44.954 3.774  -9.687  1.151  -1.044 C7   MY9 7  
MY9 N1   N1   N 0 1 N N N 32.207 44.191 2.944  -8.405  0.484  -1.078 N1   MY9 8  
MY9 C8   C8   C 0 1 N N N 31.422 44.677 1.921  -8.187  -0.740 -1.720 C8   MY9 9  
MY9 C9   C9   C 0 1 N N N 30.445 43.727 1.341  -6.846  -1.296 -1.644 C9   MY9 10 
MY9 C10  C10  C 0 1 N N N 30.774 42.332 1.232  -5.748  -0.450 -1.484 C10  MY9 11 
MY9 C11  C11  C 0 1 N N N 29.800 41.375 0.838  -4.486  -1.002 -1.415 C11  MY9 12 
MY9 C12  C12  C 0 1 N N N 28.472 41.807 0.471  -4.272  -2.362 -1.498 C12  MY9 13 
MY9 C13  C13  C 0 1 N N N 28.105 43.200 0.485  -5.369  -3.209 -1.658 C13  MY9 14 
MY9 C14  C14  C 0 1 N N N 29.116 44.144 0.934  -6.656  -2.675 -1.731 C14  MY9 15 
MY9 N2   N2   N 0 1 N N N 26.804 43.556 0.079  -5.175  -4.620 -1.746 N2   MY9 16 
MY9 S1   S1   S 0 1 N N N 25.942 44.783 0.785  -5.168  -5.515 -0.269 S1   MY9 17 
MY9 C15  C15  C 0 1 N N N 26.271 46.356 0.007  -3.441  -5.468 0.162  C15  MY9 18 
MY9 C16  C16  C 0 1 N N N 26.244 43.003 -1.197 -4.329  -5.130 -2.863 C16  MY9 19 
MY9 C17  C17  C 0 1 N N N 30.135 39.954 0.760  -3.318  -0.101 -1.244 C17  MY9 20 
MY9 O1   O1   O 0 1 N N N 31.547 45.841 1.533  -9.091  -1.352 -2.317 O1   MY9 21 
MY9 O2   O2   O 0 1 N N N 26.454 44.928 2.118  -5.495  -6.903 -0.543 O2   MY9 22 
MY9 O3   O3   O 0 1 N N N 24.539 44.487 0.679  -5.891  -4.786 0.756  O3   MY9 23 
MY9 O4   O4   O 0 1 N N N 29.903 39.294 -0.256 -3.394  1.061  -1.635 O4   MY9 24 
MY9 C18  C18  C 0 1 N N N 34.442 44.163 3.924  -9.491  2.666  -1.072 C18  MY9 25 
MY9 N3   N3   N 0 1 N N N 30.716 39.410 1.872  -2.216  -0.658 -0.618 N3   MY9 26 
MY9 C19  C19  C 0 1 N N N 31.429 38.110 1.802  -1.009  0.100  -0.356 C19  MY9 27 
MY9 C20  C20  C 0 1 N N N 32.882 38.347 2.221  -0.397  0.542  -1.699 C20  MY9 28 
MY9 C21  C21  C 0 1 N N N 33.645 39.447 1.464  0.293   -0.568 -2.453 C21  MY9 29 
MY9 C22  C22  C 0 1 N N N 33.532 39.679 0.009  1.641   -0.805 -2.232 C22  MY9 30 
MY9 C23  C23  C 0 1 N N N 34.312 40.745 -0.579 2.278   -1.832 -2.929 C23  MY9 31 
MY9 C24  C24  C 0 1 N N N 35.167 41.555 0.278  1.559   -2.609 -3.837 C24  MY9 32 
MY9 C25  C25  C 0 1 N N N 35.314 41.319 1.708  0.203   -2.360 -4.049 C25  MY9 33 
MY9 C26  C26  C 0 1 N N N 34.517 40.256 2.303  -0.434  -1.333 -3.352 C26  MY9 34 
MY9 C27  C27  C 0 1 N N N 30.754 37.083 2.755  -1.303  1.272  0.608  C27  MY9 35 
MY9 O5   O5   O 0 1 N N N 31.426 35.930 2.807  -0.092  1.972  0.892  O5   MY9 36 
MY9 F1   F1   F 0 1 N N N 31.392 46.536 8.846  -12.772 -0.544 3.338  F1   MY9 37 
MY9 C28  C28  C 0 1 N N N 27.561 35.340 2.287  -4.079  0.567  2.898  C28  MY9 38 
MY9 N4   N4   N 0 1 N N N 28.607 35.862 3.167  -3.280  0.239  1.697  N4   MY9 39 
MY9 C29  C29  C 0 1 N N N 29.284 36.820 2.284  -1.948  0.831  1.911  C29  MY9 40 
MY9 C30  C30  C 0 1 N N N 29.260 36.119 0.928  -2.201  1.991  2.845  C30  MY9 41 
MY9 N5   N5   N 0 1 N N N 28.210 35.296 0.962  -3.457  1.780  3.398  N5   MY9 42 
MY9 O6   O6   O 0 1 N N N 29.993 36.228 -0.051 -1.416  2.900  3.074  O6   MY9 43 
MY9 C31  C31  C 0 1 N N N 27.738 34.409 -0.102 -4.062  2.630  4.407  C31  MY9 44 
MY9 C32  C32  C 0 1 N N N 26.334 36.284 2.247  -5.545  0.766  2.499  C32  MY9 45 
MY9 C33  C33  C 0 1 N N N 27.154 33.962 2.791  -3.954  -0.582 3.906  C33  MY9 46 
MY9 H1   H1   H 0 1 N N N 32.187 43.227 5.815  -8.804  0.443  1.425  H1   MY9 47 
MY9 H3   H3   H 0 1 N N N 32.877 47.447 4.625  -12.385 0.862  -0.934 H3   MY9 48 
MY9 H4   H4   H 0 1 N N N 32.048 48.213 6.931  -13.737 0.116  0.997  H4   MY9 49 
MY9 H6   H6   H 0 1 N N N 31.484 44.000 8.150  -10.167 -0.303 3.350  H6   MY9 50 
MY9 H7   H7   H 0 1 N N N 33.293 45.911 3.257  -10.193 0.862  -1.973 H7   MY9 51 
MY9 HN1  HN1  H 0 1 N N N 32.135 43.212 3.137  -7.649  0.910  -0.552 HN1  MY9 52 
MY9 H10  H10  H 0 1 N N N 31.779 42.005 1.453  -5.896  0.626  -1.418 H10  MY9 53 
MY9 H12  H12  H 0 1 N N N 27.738 41.070 0.180  -3.268  -2.779 -1.441 H12  MY9 54 
MY9 H14  H14  H 0 1 N N N 28.868 45.195 0.966  -7.512  -3.336 -1.856 H14  MY9 55 
MY9 H151 1H15 H 0 0 N N N 26.339 47.139 0.776  -2.896  -6.112 -0.530 H151 MY9 56 
MY9 H152 2H15 H 0 0 N N N 27.221 46.301 -0.544 -3.094  -4.438 0.080  H152 MY9 57 
MY9 H153 3H15 H 0 0 N N N 25.456 46.597 -0.691 -3.332  -5.829 1.186  H153 MY9 58 
MY9 H161 1H16 H 0 0 N N N 25.157 42.868 -1.093 -3.272  -4.958 -2.642 H161 MY9 59 
MY9 H162 2H16 H 0 0 N N N 26.449 43.703 -2.021 -4.583  -4.616 -3.794 H162 MY9 60 
MY9 H163 3H16 H 0 0 N N N 26.715 42.033 -1.414 -4.490  -6.203 -3.000 H163 MY9 61 
MY9 H181 1H18 H 0 0 N N N 34.873 43.974 2.930  -8.433  2.929  -0.958 H181 MY9 62 
MY9 H182 2H18 H 0 0 N N N 35.154 44.745 4.527  -9.843  3.081  -2.023 H182 MY9 63 
MY9 H183 3H18 H 0 0 N N N 34.236 43.204 4.422  -10.051 3.167  -0.275 H183 MY9 64 
MY9 HN3  HN3  H 0 1 N N N 30.660 39.895 2.745  -2.247  -1.607 -0.264 HN3  MY9 65 
MY9 H19  H19  H 0 1 N N N 31.391 37.705 0.780  -0.325  -0.598 0.142  H19  MY9 66 
MY9 H201 1H20 H 0 0 N N N 32.871 38.631 3.284  0.343   1.336  -1.522 H201 MY9 67 
MY9 H202 2H20 H 0 0 N N N 33.411 37.410 1.992  -1.163  1.009  -2.333 H202 MY9 68 
MY9 H22  H22  H 0 1 N N N 32.883 39.067 -0.600 2.209   -0.205 -1.526 H22  MY9 69 
MY9 H23  H23  H 0 1 N N N 34.261 40.938 -1.640 3.334   -2.027 -2.764 H23  MY9 70 
MY9 H24  H24  H 0 1 N N N 35.718 42.370 -0.168 2.055   -3.409 -4.379 H24  MY9 71 
MY9 H25  H25  H 0 1 N N N 35.991 41.912 2.306  -0.356  -2.965 -4.756 H25  MY9 72 
MY9 H26  H26  H 0 1 N N N 34.573 40.068 3.365  -1.491  -1.146 -3.524 H26  MY9 73 
MY9 H27  H27  H 0 1 N N N 30.756 37.512 3.768  -1.976  1.982  0.111  H27  MY9 74 
MY9 HO5  HO5  H 0 1 N N N 31.586 35.616 1.925  0.162   1.724  1.794  HO5  MY9 75 
MY9 HN4  HN4  H 0 1 N N N 28.230 36.301 3.983  -3.707  0.695  0.890  HN4  MY9 76 
MY9 H29  H29  H 0 1 N N N 28.800 37.808 2.269  -1.301  0.111  2.424  H29  MY9 77 
MY9 H311 1H31 H 0 0 N N N 27.620 34.983 -1.033 -4.096  3.664  4.057  H311 MY9 78 
MY9 H312 2H31 H 0 0 N N N 28.470 33.603 -0.259 -3.481  2.590  5.333  H312 MY9 79 
MY9 H313 3H31 H 0 0 N N N 26.770 33.974 0.186  -5.082  2.297  4.619  H313 MY9 80 
MY9 H321 1H32 H 0 0 N N N 26.009 36.508 3.274  -5.633  0.910  1.418  H321 MY9 81 
MY9 H322 2H32 H 0 0 N N N 26.608 37.219 1.737  -6.141  -0.108 2.779  H322 MY9 82 
MY9 H323 3H32 H 0 0 N N N 25.513 35.795 1.702  -5.964  1.644  2.998  H323 MY9 83 
MY9 H331 1H33 H 0 0 N N N 27.056 33.274 1.939  -4.420  -1.491 3.513  H331 MY9 84 
MY9 H332 2H33 H 0 0 N N N 27.922 33.583 3.482  -2.902  -0.798 4.116  H332 MY9 85 
MY9 H333 3H33 H 0 0 N N N 26.190 34.034 3.317  -4.446  -0.322 4.848  H333 MY9 86 
# 
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 
MY9 C1  C2   SING N N 1  
MY9 C1  C6   DOUB N N 2  
MY9 C1  H1   SING N N 3  
MY9 C2  C7   SING N N 4  
MY9 C2  C3   DOUB N N 5  
MY9 C3  C4   SING N N 6  
MY9 C3  H3   SING N N 7  
MY9 C4  C5   DOUB N N 8  
MY9 C4  H4   SING N N 9  
MY9 C5  C6   SING N N 10 
MY9 C5  F1   SING N N 11 
MY9 C6  H6   SING N N 12 
MY9 C7  N1   SING N N 13 
MY9 C7  C18  SING N N 14 
MY9 C7  H7   SING N N 15 
MY9 N1  C8   SING N N 16 
MY9 N1  HN1  SING N N 17 
MY9 C8  C9   SING N N 18 
MY9 C8  O1   DOUB N N 19 
MY9 C9  C14  DOUB N N 20 
MY9 C9  C10  SING N N 21 
MY9 C10 C11  DOUB N N 22 
MY9 C10 H10  SING N N 23 
MY9 C11 C12  SING N N 24 
MY9 C11 C17  SING N N 25 
MY9 C12 C13  DOUB N N 26 
MY9 C12 H12  SING N N 27 
MY9 C13 N2   SING N N 28 
MY9 C13 C14  SING N N 29 
MY9 C14 H14  SING N N 30 
MY9 N2  C16  SING N N 31 
MY9 N2  S1   SING N N 32 
MY9 S1  C15  SING N N 33 
MY9 S1  O3   DOUB N N 34 
MY9 S1  O2   DOUB N N 35 
MY9 C15 H151 SING N N 36 
MY9 C15 H152 SING N N 37 
MY9 C15 H153 SING N N 38 
MY9 C16 H161 SING N N 39 
MY9 C16 H162 SING N N 40 
MY9 C16 H163 SING N N 41 
MY9 C17 O4   DOUB N N 42 
MY9 C17 N3   SING N N 43 
MY9 C18 H181 SING N N 44 
MY9 C18 H182 SING N N 45 
MY9 C18 H183 SING N N 46 
MY9 N3  C19  SING N N 47 
MY9 N3  HN3  SING N N 48 
MY9 C19 C20  SING N N 49 
MY9 C19 C27  SING N N 50 
MY9 C19 H19  SING N N 51 
MY9 C20 C21  SING N N 52 
MY9 C20 H201 SING N N 53 
MY9 C20 H202 SING N N 54 
MY9 C21 C22  SING N N 55 
MY9 C21 C26  DOUB N N 56 
MY9 C22 C23  DOUB N N 57 
MY9 C22 H22  SING N N 58 
MY9 C23 C24  SING N N 59 
MY9 C23 H23  SING N N 60 
MY9 C24 C25  DOUB N N 61 
MY9 C24 H24  SING N N 62 
MY9 C25 C26  SING N N 63 
MY9 C25 H25  SING N N 64 
MY9 C26 H26  SING N N 65 
MY9 C27 C29  SING N N 66 
MY9 C27 O5   SING N N 67 
MY9 C27 H27  SING N N 68 
MY9 O5  HO5  SING N N 69 
MY9 C28 N5   SING N N 70 
MY9 C28 C32  SING N N 71 
MY9 C28 C33  SING N N 72 
MY9 C28 N4   SING N N 73 
MY9 N4  C29  SING N N 74 
MY9 N4  HN4  SING N N 75 
MY9 C29 C30  SING N N 76 
MY9 C29 H29  SING N N 77 
MY9 C30 O6   DOUB N N 78 
MY9 C30 N5   SING N N 79 
MY9 N5  C31  SING N N 80 
MY9 C31 H311 SING N N 81 
MY9 C31 H312 SING N N 82 
MY9 C31 H313 SING N N 83 
MY9 C32 H321 SING N N 84 
MY9 C32 H322 SING N N 85 
MY9 C32 H323 SING N N 86 
MY9 C33 H331 SING N N 87 
MY9 C33 H332 SING N N 88 
MY9 C33 H333 SING N N 89 
# 
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 
MY9 SMILES           ACDLabs              10.04 O=C1N(C)C(NC1C(O)C(NC(=O)c3cc(N(C)S(=O)(=O)C)cc(C(=O)NC(c2ccc(F)cc2)C)c3)Cc4ccccc4)(C)C 
MY9 InChI            InChI                1.02b 
InChI=1/C33H40FN5O6S/c1-20(22-12-14-25(34)15-13-22)35-30(41)23-17-24(19-26(18-23)39(5)46(6,44)45)31(42)36-27(16-21-10-8-7-9-11-21)29(40)28-32(43)38(4)33(2,3)37-28/h7-15,17-20,27-29,37,40H,16H2,1-6H3,(H,35,41)(H,36,42)/t20-,27+,28+,29+/m1/s1/f/h35-36H 
MY9 InChIKey         InChI                1.02b YNXGIROKYOHHJW-HGGSSPNIDR 
MY9 SMILES_CANONICAL CACTVS               3.341 C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@@H]3NC(C)(C)N(C)C3=O)N(C)[S](C)(=O)=O)c4ccc(F)cc4 
MY9 SMILES           CACTVS               3.341 C[CH](NC(=O)c1cc(cc(c1)C(=O)N[CH](Cc2ccccc2)[CH](O)[CH]3NC(C)(C)N(C)C3=O)N(C)[S](C)(=O)=O)c4ccc(F)cc4 
MY9 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H](c1ccc(cc1)F)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)N[C@@H](Cc3ccccc3)[C@@H]([C@H]4C(=O)N(C(N4)(C)C)C)O 
MY9 SMILES           "OpenEye OEToolkits" 1.5.0 CC(c1ccc(cc1)F)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)NC(Cc3ccccc3)C(C4C(=O)N(C(N4)(C)C)C)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 
MY9 "SYSTEMATIC NAME" ACDLabs              10.04 "N-{(1S,2S)-1-benzyl-2-hydroxy-2-[(4S)-1,2,2-trimethyl-5-oxoimidazolidin-4-yl]ethyl}-N'-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide"        
MY9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N'-[(1R)-1-(4-fluorophenyl)ethyl]-N-[(1S,2S)-1-hydroxy-3-phenyl-1-[(4S)-1,2,2-trimethyl-5-oxo-imidazolidin-4-yl]propan-2-yl]-5-(methyl-methylsulfonyl-amino)benzene-1,3-dicarboxamide" 
# 
