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 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 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 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" MZ9 InChI InChI 1.03 "InChI=1S/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" MZ9 InChIKey InChI 1.03 JJMPZKDTRWEIEO-NJTBCWBZSA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MZ9 "Create component" 2007-07-12 RCSB MZ9 "Modify descriptor" 2011-06-04 RCSB #