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 2011-06-04 _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 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" MY9 InChI InChI 1.03 "InChI=1S/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" MY9 InChIKey InChI 1.03 YNXGIROKYOHHJW-UFAZYNLISA-N # 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MY9 "Create component" 2007-03-28 EBI MY9 "Modify descriptor" 2011-06-04 RCSB #