data_MUV # _chem_comp.id MUV _chem_comp.name "N-{(1S,2R)-1-BENZYL-3-[(CYCLOPROPYLMETHYL)(2-FURYLSULFONYL)AMINO]-2-HYDROXYPROPYL}-N'-METHYLSUCCINAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H31 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 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 477.574 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MUV _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 MUV O26 O26 O 0 1 N N N 23.679 25.125 11.556 6.290 -2.403 1.066 O26 MUV 1 MUV C25 C25 C 0 1 N N N 22.925 25.741 10.807 6.366 -1.233 1.375 C25 MUV 2 MUV N27 N27 N 0 1 N N N 22.947 25.590 9.479 7.511 -0.746 1.894 N27 MUV 3 MUV C28 C28 C 0 1 N N N 23.849 24.674 8.803 8.663 -1.631 2.085 C28 MUV 4 MUV C24 C24 C 0 1 N N N 21.907 26.688 11.408 5.183 -0.321 1.173 C24 MUV 5 MUV C23 C23 C 0 1 N N N 22.617 27.709 12.278 4.024 -1.116 0.568 C23 MUV 6 MUV C21 C21 C 0 1 N N N 21.523 28.639 12.780 2.842 -0.204 0.366 C21 MUV 7 MUV O22 O22 O 0 1 N N N 21.395 29.730 12.246 2.918 0.966 0.675 O22 MUV 8 MUV N20 N20 N 0 1 N N N 20.732 28.214 13.766 1.699 -0.689 -0.159 N20 MUV 9 MUV C19 C19 C 0 1 N N S 19.636 28.988 14.345 0.549 0.197 -0.355 C19 MUV 10 MUV C32 C32 C 0 1 N N N 18.370 28.131 14.254 0.686 0.920 -1.697 C32 MUV 11 MUV C38 C38 C 0 1 Y N N 18.104 27.770 12.798 1.887 1.829 -1.658 C38 MUV 12 MUV C37 C37 C 0 1 Y N N 17.565 28.716 11.931 3.125 1.354 -2.050 C37 MUV 13 MUV C36 C36 C 0 1 Y N N 17.320 28.392 10.595 4.227 2.188 -2.014 C36 MUV 14 MUV C35 C35 C 0 1 Y N N 17.620 27.118 10.123 4.092 3.495 -1.587 C35 MUV 15 MUV C34 C34 C 0 1 Y N N 18.149 26.171 10.990 2.854 3.970 -1.196 C34 MUV 16 MUV C33 C33 C 0 1 Y N N 18.392 26.497 12.318 1.750 3.138 -1.236 C33 MUV 17 MUV C17 C17 C 0 1 N N R 20.007 29.358 15.791 -0.739 -0.629 -0.350 C17 MUV 18 MUV O18 O18 O 0 1 N N N 20.051 28.188 16.618 -0.744 -1.510 -1.474 O18 MUV 19 MUV C16 C16 C 0 1 N N N 19.058 30.405 16.395 -1.946 0.308 -0.430 C16 MUV 20 MUV N11 N11 N 0 1 N N N 19.353 31.699 15.731 -3.179 -0.473 -0.304 N11 MUV 21 MUV C12 C12 C 0 1 N N N 20.095 32.644 16.588 -3.769 -1.106 -1.487 C12 MUV 22 MUV C13 C13 C 0 1 N N N 21.544 32.158 16.680 -3.106 -2.465 -1.722 C13 MUV 23 MUV C14 C14 C 0 1 N N N 22.422 32.334 15.441 -3.666 -3.338 -2.846 C14 MUV 24 MUV C15 C15 C 0 1 N N N 22.632 33.231 16.652 -2.311 -2.648 -3.017 C15 MUV 25 MUV S8 S8 S 0 1 N N N 18.087 32.340 14.948 -3.906 -0.641 1.174 S8 MUV 26 MUV O9 O9 O 0 1 N N N 18.633 33.303 14.035 -4.687 -1.827 1.105 O9 MUV 27 MUV O10 O10 O 0 1 N N N 17.416 31.288 14.259 -2.891 -0.434 2.147 O10 MUV 28 MUV C5 C5 C 0 1 Y N N 16.961 33.109 15.900 -5.043 0.693 1.350 C5 MUV 29 MUV O4 O4 O 0 1 Y N N 16.739 34.460 15.921 -4.768 1.895 1.882 O4 MUV 30 MUV C3 C3 C 0 1 Y N N 15.693 34.658 16.819 -5.870 2.661 1.854 C3 MUV 31 MUV C2 C2 C 0 1 Y N N 15.289 33.423 17.325 -6.868 1.950 1.299 C2 MUV 32 MUV C1 C1 C 0 1 Y N N 16.105 32.418 16.707 -6.333 0.683 0.970 C1 MUV 33 MUV HN27 HN27 H 0 0 N N N 22.314 26.132 8.926 7.572 0.190 2.141 HN27 MUV 34 MUV H281 1H28 H 0 0 N N N 24.077 25.058 7.798 8.965 -2.047 1.124 H281 MUV 35 MUV H282 2H28 H 0 0 N N N 24.781 24.584 9.381 9.490 -1.064 2.512 H282 MUV 36 MUV H283 3H28 H 0 0 N N N 23.372 23.686 8.718 8.390 -2.442 2.761 H283 MUV 37 MUV H241 1H24 H 0 0 N N N 21.367 27.206 10.602 4.877 0.095 2.132 H241 MUV 38 MUV H242 2H24 H 0 0 N N N 21.193 26.118 12.020 5.460 0.489 0.498 H242 MUV 39 MUV H231 1H23 H 0 0 N N N 23.131 27.219 13.118 4.331 -1.532 -0.392 H231 MUV 40 MUV H232 2H23 H 0 0 N N N 23.391 28.254 11.718 3.748 -1.925 1.243 H232 MUV 41 MUV HN20 HN20 H 0 0 N N N 20.901 27.300 14.136 1.637 -1.625 -0.406 HN20 MUV 42 MUV H19 H19 H 0 1 N N N 19.453 29.930 13.807 0.513 0.931 0.451 H19 MUV 43 MUV H321 1H32 H 0 0 N N N 18.507 27.211 14.841 0.810 0.187 -2.493 H321 MUV 44 MUV H322 2H32 H 0 0 N N N 17.515 28.697 14.653 -0.211 1.511 -1.884 H322 MUV 45 MUV H37 H37 H 0 1 N N N 17.335 29.707 12.294 3.231 0.333 -2.384 H37 MUV 46 MUV H36 H36 H 0 1 N N N 16.898 29.130 9.929 5.195 1.817 -2.320 H36 MUV 47 MUV H35 H35 H 0 1 N N N 17.442 26.867 9.088 4.953 4.146 -1.559 H35 MUV 48 MUV H34 H34 H 0 1 N N N 18.372 25.177 10.630 2.748 4.991 -0.862 H34 MUV 49 MUV H33 H33 H 0 1 N N N 18.808 25.755 12.984 0.783 3.509 -0.934 H33 MUV 50 MUV H17 H17 H 0 1 N N N 21.008 29.812 15.755 -0.792 -1.212 0.570 H17 MUV 51 MUV HO18 HO18 H 0 0 N N N 20.061 27.412 16.070 -0.699 -1.058 -2.328 HO18 MUV 52 MUV H161 1H16 H 0 0 N N N 18.011 30.117 16.219 -1.894 1.037 0.379 H161 MUV 53 MUV H162 2H16 H 0 0 N N N 19.205 30.483 17.482 -1.940 0.827 -1.388 H162 MUV 54 MUV H121 1H12 H 0 0 N N N 20.064 33.653 16.151 -4.838 -1.246 -1.329 H121 MUV 55 MUV H122 2H12 H 0 0 N N N 19.642 32.688 17.590 -3.611 -0.469 -2.357 H122 MUV 56 MUV H13 H13 H 0 1 N N N 21.292 31.315 17.340 -2.737 -2.969 -0.829 H13 MUV 57 MUV H141 1H14 H 0 0 N N N 23.105 31.633 14.938 -3.665 -4.418 -2.693 H141 MUV 58 MUV H142 2H14 H 0 0 N N N 22.249 32.486 14.365 -4.506 -2.945 -3.418 H142 MUV 59 MUV H151 1H15 H 0 0 N N N 22.566 34.324 16.757 -2.260 -1.801 -3.700 H151 MUV 60 MUV H152 2H15 H 0 0 N N N 23.483 33.510 17.291 -1.419 -3.273 -2.975 H152 MUV 61 MUV H3 H3 H 0 1 N N N 15.264 35.614 17.081 -5.944 3.677 2.215 H3 MUV 62 MUV H2 H2 H 0 1 N N N 14.506 33.254 18.049 -7.882 2.284 1.133 H2 MUV 63 MUV H1 H1 H 0 1 N N N 16.053 31.349 16.849 -6.861 -0.136 0.504 H1 MUV 64 # 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 MUV O26 C25 DOUB N N 1 MUV C25 N27 SING N N 2 MUV C25 C24 SING N N 3 MUV N27 C28 SING N N 4 MUV N27 HN27 SING N N 5 MUV C28 H281 SING N N 6 MUV C28 H282 SING N N 7 MUV C28 H283 SING N N 8 MUV C24 C23 SING N N 9 MUV C24 H241 SING N N 10 MUV C24 H242 SING N N 11 MUV C23 C21 SING N N 12 MUV C23 H231 SING N N 13 MUV C23 H232 SING N N 14 MUV C21 O22 DOUB N N 15 MUV C21 N20 SING N N 16 MUV N20 C19 SING N N 17 MUV N20 HN20 SING N N 18 MUV C19 C32 SING N N 19 MUV C19 C17 SING N N 20 MUV C19 H19 SING N N 21 MUV C32 C38 SING N N 22 MUV C32 H321 SING N N 23 MUV C32 H322 SING N N 24 MUV C38 C37 DOUB Y N 25 MUV C38 C33 SING Y N 26 MUV C37 C36 SING Y N 27 MUV C37 H37 SING N N 28 MUV C36 C35 DOUB Y N 29 MUV C36 H36 SING N N 30 MUV C35 C34 SING Y N 31 MUV C35 H35 SING N N 32 MUV C34 C33 DOUB Y N 33 MUV C34 H34 SING N N 34 MUV C33 H33 SING N N 35 MUV C17 C16 SING N N 36 MUV C17 O18 SING N N 37 MUV C17 H17 SING N N 38 MUV O18 HO18 SING N N 39 MUV C16 N11 SING N N 40 MUV C16 H161 SING N N 41 MUV C16 H162 SING N N 42 MUV N11 S8 SING N N 43 MUV N11 C12 SING N N 44 MUV C12 C13 SING N N 45 MUV C12 H121 SING N N 46 MUV C12 H122 SING N N 47 MUV C13 C14 SING N N 48 MUV C13 C15 SING N N 49 MUV C13 H13 SING N N 50 MUV C14 C15 SING N N 51 MUV C14 H141 SING N N 52 MUV C14 H142 SING N N 53 MUV C15 H151 SING N N 54 MUV C15 H152 SING N N 55 MUV S8 O9 DOUB N N 56 MUV S8 O10 DOUB N N 57 MUV S8 C5 SING N N 58 MUV C5 O4 SING Y N 59 MUV C5 C1 DOUB Y N 60 MUV O4 C3 SING Y N 61 MUV C3 C2 DOUB Y N 62 MUV C3 H3 SING N N 63 MUV C2 C1 SING Y N 64 MUV C2 H2 SING N N 65 MUV C1 H1 SING N N 66 # 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 MUV SMILES ACDLabs 10.04 "O=S(=O)(N(CC1CC1)CC(O)C(NC(=O)CCC(=O)NC)Cc2ccccc2)c3occc3" MUV SMILES_CANONICAL CACTVS 3.341 "CNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC2CC2)[S](=O)(=O)c3occc3" MUV SMILES CACTVS 3.341 "CNC(=O)CCC(=O)N[CH](Cc1ccccc1)[CH](O)CN(CC2CC2)[S](=O)(=O)c3occc3" MUV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@@H](C[N@](CC2CC2)S(=O)(=O)c3ccco3)O" MUV SMILES "OpenEye OEToolkits" 1.5.0 "CNC(=O)CCC(=O)NC(Cc1ccccc1)C(CN(CC2CC2)S(=O)(=O)c3ccco3)O" MUV InChI InChI 1.03 "InChI=1S/C23H31N3O6S/c1-24-21(28)11-12-22(29)25-19(14-17-6-3-2-4-7-17)20(27)16-26(15-18-9-10-18)33(30,31)23-8-5-13-32-23/h2-8,13,18-20,27H,9-12,14-16H2,1H3,(H,24,28)(H,25,29)/t19-,20+/m0/s1" MUV InChIKey InChI 1.03 IKOPFHKAECNGQI-VQTJNVASSA-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 MUV "SYSTEMATIC NAME" ACDLabs 10.04 "N-{(1S,2R)-1-benzyl-3-[(cyclopropylmethyl)(furan-2-ylsulfonyl)amino]-2-hydroxypropyl}-N'-methylbutanediamide" MUV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N'-[(2S,3R)-4-(cyclopropylmethyl-(furan-2-ylsulfonyl)amino)-3-hydroxy-1-phenyl-butan-2-yl]-N-methyl-butanediamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MUV "Create component" 2007-05-08 RCSB MUV "Modify descriptor" 2011-06-04 RCSB #