data_OEU # _chem_comp.id OEU _chem_comp.name "N-{(2S)-1-[(2-chlorobenzyl)amino]-1-oxo-4-phenylbutan-2-yl}-N~2~-[3-(2-methylphenyl)propanoyl]-L-threoninamide" _chem_comp.type PEPTIDE-LIKE _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H36 Cl N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-06-17 _chem_comp.pdbx_modified_date 2011-07-15 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 550.088 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OEU _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 3OEU _chem_comp.pdbx_subcomponent_list "02Q THR HPE 02R" _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 OEU C28 C28 C 0 1 N N N 11.642 -136.885 21.351 -4.141 -0.636 0.624 C28 02Q 1 OEU C38 C38 C 0 1 N N N 15.895 -134.379 23.140 -8.139 -2.211 -0.485 C38 02Q 2 OEU C33 C33 C 0 1 Y N N 15.085 -134.866 24.360 -8.533 -0.768 -0.669 C33 02Q 3 OEU C34 C34 C 0 1 Y N N 15.428 -134.414 25.633 -9.651 -0.447 -1.415 C34 02Q 4 OEU C35 C35 C 0 1 Y N N 14.707 -134.844 26.749 -10.013 0.877 -1.584 C35 02Q 5 OEU C37 C37 C 0 1 Y N N 13.641 -135.728 26.605 -9.255 1.879 -1.007 C37 02Q 6 OEU C36 C36 C 0 1 Y N N 13.295 -136.182 25.335 -8.137 1.558 -0.261 C36 02Q 7 OEU C32 C32 C 0 1 Y N N 14.008 -135.754 24.204 -7.779 0.234 -0.087 C32 02Q 8 OEU C31 C31 C 0 1 N N N 13.566 -136.308 22.843 -6.563 -0.117 0.731 C31 02Q 9 OEU C9 C9 C 0 1 N N N 12.065 -136.163 22.624 -5.357 -0.286 -0.195 C9 02Q 10 OEU O29 O29 O 0 1 N N N 12.227 -137.897 20.961 -4.230 -0.741 1.829 O29 02Q 11 OEU N19 N19 N 0 1 N N N 10.620 -136.322 20.723 -2.954 -0.834 0.017 N THR 12 OEU C18 C18 C 0 1 N N S 10.065 -136.882 19.492 -1.772 -1.174 0.812 CA THR 13 OEU C16 C16 C 0 1 N N N 10.980 -136.622 18.278 -0.529 -0.753 0.072 C THR 14 OEU O17 O17 O 0 1 N N N 11.623 -135.580 18.143 -0.621 -0.220 -1.014 O THR 15 OEU C20 C20 C 0 1 N N R 8.693 -136.237 19.318 -1.736 -2.685 1.050 CB THR 16 OEU O21 O21 O 0 1 N N N 7.876 -136.610 20.432 -1.559 -3.360 -0.197 OG1 THR 17 OEU C39 C39 C 0 1 N N N 8.021 -136.645 18.012 -3.052 -3.133 1.690 CG2 THR 18 OEU N14 N14 N 0 1 N N N 10.981 -137.602 17.387 0.685 -0.968 0.616 N HPE 19 OEU C12 C12 C 0 1 N N S 11.725 -137.516 16.125 1.893 -0.558 -0.104 CA HPE 20 OEU C10 C10 C 0 1 N N N 10.737 -137.209 14.986 3.058 -1.400 0.349 C HPE 21 OEU O11 O11 O 0 1 N N N 9.614 -137.709 14.960 2.895 -2.258 1.190 O HPE 22 OEU C13 C13 C 0 1 N N N 12.442 -138.826 15.837 2.186 0.916 0.188 CB HPE 23 OEU C15 C15 C 0 1 N N N 13.335 -139.224 17.002 1.061 1.781 -0.383 CG HPE 24 OEU C22 C22 C 0 1 Y N N 14.530 -138.285 17.167 1.349 3.233 -0.096 CD HPE 25 OEU C23 C23 C 0 1 Y N N 15.490 -138.175 16.152 0.883 3.812 1.069 CE1 HPE 26 OEU C24 C24 C 0 1 Y N N 14.663 -137.556 18.350 2.074 3.986 -1.000 CE2 HPE 27 OEU C25 C25 C 0 1 Y N N 16.589 -137.324 16.318 1.147 5.143 1.333 CZ1 HPE 28 OEU C27 C27 C 0 1 Y N N 15.757 -136.708 18.508 2.338 5.317 -0.737 CZ2 HPE 29 OEU C26 C26 C 0 1 Y N N 16.716 -136.592 17.499 1.877 5.894 0.431 CH HPE 30 OEU C4 C4 C 0 1 Y N N 8.378 -132.188 13.466 8.936 -0.822 -1.842 C4 02R 31 OEU C5 C5 C 0 1 Y N N 9.691 -132.193 13.007 8.496 -0.087 -0.758 C5 02R 32 OEU C6 C6 C 0 1 Y N N 10.360 -133.403 12.824 7.355 -0.474 -0.077 C6 02R 33 OEU C8 C8 C 0 1 N N N 10.361 -135.993 12.915 5.413 -2.018 0.259 C8 02R 34 OEU N30 N30 N 0 1 N N N 11.183 -136.365 14.065 4.281 -1.199 -0.181 N30 02R 35 OEU C1 C1 C 0 1 Y N N 9.721 -134.616 13.099 6.656 -1.597 -0.482 C1 02R 36 OEU C2 C2 C 0 1 Y N N 8.409 -134.598 13.554 7.097 -2.331 -1.567 C2 02R 37 OEU C3 C3 C 0 1 Y N N 7.742 -133.392 13.745 8.237 -1.944 -2.246 C3 02R 38 OEU CL7 CL7 CL 0 0 N N N 12.000 -133.374 12.258 6.802 0.449 1.285 CL7 02R 39 OEU H38 H38 H 0 1 N N N 15.440 -133.461 22.740 -7.465 -2.509 -1.288 H38 02Q 40 OEU H38A H38A H 0 0 N N N 16.931 -134.172 23.447 -7.636 -2.330 0.475 H38A 02Q 41 OEU H38B H38B H 0 0 N N N 15.891 -135.158 22.363 -9.031 -2.837 -0.509 H38B 02Q 42 OEU H34 H34 H 0 1 N N N 16.254 -133.729 25.757 -10.243 -1.230 -1.866 H34 02Q 43 OEU H35 H35 H 0 1 N N N 14.978 -134.488 27.732 -10.886 1.128 -2.168 H35 02Q 44 OEU H37 H37 H 0 1 N N N 13.087 -136.059 27.471 -9.537 2.913 -1.140 H37 02Q 45 OEU H36 H36 H 0 1 N N N 12.470 -136.870 25.219 -7.545 2.341 0.189 H36 02Q 46 OEU H31 H31 H 0 1 N N N 14.091 -135.753 22.051 -6.364 0.682 1.446 H31 02Q 47 OEU H31A H31A H 0 0 N N N 13.825 -137.376 22.798 -6.743 -1.048 1.268 H31A 02Q 48 OEU H9 H9 H 0 1 N N N 11.815 -135.096 22.534 -5.177 0.646 -0.731 H9 02Q 49 OEU H9A H9A H 0 1 N N N 11.531 -136.599 23.481 -5.556 -1.084 -0.909 H9A 02Q 50 OEU HN19 HN19 H 0 0 N N N 10.216 -135.489 21.102 -2.882 -0.750 -0.947 H THR 51 OEU H18 H18 H 0 1 N N N 9.982 -137.977 19.558 -1.817 -0.657 1.771 HA THR 52 OEU H20 H20 H 0 1 N N N 8.822 -135.145 19.277 -0.907 -2.929 1.716 HB THR 53 OEU HO21 HO21 H 0 0 N N N 8.304 -136.351 21.240 -2.261 -3.189 -0.839 HG1 THR 54 OEU H39 H39 H 0 1 N N N 7.039 -136.155 17.936 -3.880 -2.889 1.025 HG21 THR 55 OEU H39A H39A H 0 0 N N N 8.651 -136.338 17.164 -3.026 -4.209 1.860 HG22 THR 56 OEU H39B H39B H 0 0 N N N 7.888 -137.737 17.994 -3.186 -2.618 2.642 HG23 THR 57 OEU HN14 HN14 H 0 0 N N N 10.456 -138.430 17.581 0.759 -1.394 1.484 H HPE 58 OEU H12 H12 H 0 1 N N N 12.477 -136.717 16.202 1.742 -0.693 -1.175 HA HPE 59 OEU H13 H13 H 0 1 N N N 11.693 -139.615 15.674 3.132 1.197 -0.275 HB2 HPE 60 OEU H13A H13A H 0 0 N N N 13.062 -138.704 14.936 2.249 1.067 1.265 HB3 HPE 61 OEU H15 H15 H 0 1 N N N 12.738 -139.195 17.925 0.997 1.630 -1.461 HG2 HPE 62 OEU H15A H15A H 0 0 N N N 13.713 -140.241 16.821 0.115 1.500 0.080 HG3 HPE 63 OEU H23 H23 H 0 1 N N N 15.382 -138.747 15.242 0.312 3.225 1.774 HE1 HPE 64 OEU H24 H24 H 0 1 N N N 13.926 -137.648 19.134 2.434 3.534 -1.913 HE2 HPE 65 OEU H25 H25 H 0 1 N N N 17.332 -137.235 15.539 0.783 5.596 2.243 HZ1 HPE 66 OEU H27 H27 H 0 1 N N N 15.864 -136.136 19.418 2.905 5.905 -1.443 HZ2 HPE 67 OEU H26 H26 H 0 1 N N N 17.560 -135.932 17.634 2.083 6.934 0.637 HH HPE 68 OEU H4 H4 H 0 1 N N N 7.855 -131.253 13.605 9.824 -0.518 -2.376 H4 02R 69 OEU H5 H5 H 0 1 N N N 10.192 -131.261 12.792 9.043 0.789 -0.442 H5 02R 70 OEU H8 H8 H 0 1 N N N 9.563 -136.740 12.795 5.565 -1.883 1.329 H8 02R 71 OEU H8A H8A H 0 1 N N N 10.998 -135.970 12.018 5.205 -3.068 0.051 H8A 02R 72 OEU HN30 HN30 H 0 0 N N N 12.099 -135.976 14.159 4.411 -0.513 -0.854 HN30 02R 73 OEU H2 H2 H 0 1 N N N 7.902 -135.529 13.761 6.552 -3.208 -1.883 H2 02R 74 OEU H3 H3 H 0 1 N N N 6.726 -133.391 14.111 8.579 -2.516 -3.096 H3 02R 75 # 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 OEU C5 C4 DOUB Y N 1 OEU C4 C3 SING Y N 2 OEU C4 H4 SING N N 3 OEU C6 C5 SING Y N 4 OEU C5 H5 SING N N 5 OEU CL7 C6 SING N N 6 OEU C6 C1 DOUB Y N 7 OEU C8 C1 SING N N 8 OEU C8 N30 SING N N 9 OEU C8 H8 SING N N 10 OEU C8 H8A SING N N 11 OEU N30 C10 SING N N 12 OEU O11 C10 DOUB N N 13 OEU C10 C12 SING N N 14 OEU C13 C12 SING N N 15 OEU C13 C15 SING N N 16 OEU C13 H13 SING N N 17 OEU C13 H13A SING N N 18 OEU C15 C22 SING N N 19 OEU C15 H15 SING N N 20 OEU C15 H15A SING N N 21 OEU C39 C20 SING N N 22 OEU C20 C18 SING N N 23 OEU C20 O21 SING N N 24 OEU C20 H20 SING N N 25 OEU C23 C22 DOUB Y N 26 OEU C22 C24 SING Y N 27 OEU C24 C27 DOUB Y N 28 OEU C24 H24 SING N N 29 OEU C25 C26 DOUB Y N 30 OEU C26 C27 SING Y N 31 OEU C26 H26 SING N N 32 OEU N19 C28 SING N N 33 OEU O29 C28 DOUB N N 34 OEU C28 C9 SING N N 35 OEU C38 C33 SING N N 36 OEU C38 H38 SING N N 37 OEU C38 H38A SING N N 38 OEU C38 H38B SING N N 39 OEU C32 C33 DOUB Y N 40 OEU C33 C34 SING Y N 41 OEU C34 C35 DOUB Y N 42 OEU C34 H34 SING N N 43 OEU C37 C35 SING Y N 44 OEU C35 H35 SING N N 45 OEU C36 C37 DOUB Y N 46 OEU C37 H37 SING N N 47 OEU C32 C36 SING Y N 48 OEU C36 H36 SING N N 49 OEU C31 C32 SING N N 50 OEU C9 C31 SING N N 51 OEU C31 H31 SING N N 52 OEU C31 H31A SING N N 53 OEU C9 H9 SING N N 54 OEU C9 H9A SING N N 55 OEU C18 N19 SING N N 56 OEU N19 HN19 SING N N 57 OEU C16 C18 SING N N 58 OEU C18 H18 SING N N 59 OEU C39 H39 SING N N 60 OEU C39 H39A SING N N 61 OEU C39 H39B SING N N 62 OEU O21 HO21 SING N N 63 OEU N14 C16 SING N N 64 OEU O17 C16 DOUB N N 65 OEU C12 N14 SING N N 66 OEU N14 HN14 SING N N 67 OEU C12 H12 SING N N 68 OEU C23 C25 SING Y N 69 OEU C23 H23 SING N N 70 OEU C25 H25 SING N N 71 OEU C27 H27 SING N N 72 OEU N30 HN30 SING N N 73 OEU C1 C2 SING Y N 74 OEU C2 C3 DOUB Y N 75 OEU C2 H2 SING N N 76 OEU C3 H3 SING N N 77 # 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 OEU SMILES ACDLabs 12.01 "Clc1ccccc1CNC(=O)C(NC(=O)C(NC(=O)CCc2ccccc2C)C(O)C)CCc3ccccc3" OEU InChI InChI 1.03 "InChI=1S/C31H36ClN3O4/c1-21-10-6-7-13-24(21)17-19-28(37)35-29(22(2)36)31(39)34-27(18-16-23-11-4-3-5-12-23)30(38)33-20-25-14-8-9-15-26(25)32/h3-15,22,27,29,36H,16-20H2,1-2H3,(H,33,38)(H,34,39)(H,35,37)/t22-,27+,29+/m1/s1" OEU InChIKey InChI 1.03 PBDVPZRRBJJONI-RVBRUHEGSA-N OEU SMILES_CANONICAL CACTVS 3.370 "C[C@@H](O)[C@H](NC(=O)CCc1ccccc1C)C(=O)N[C@@H](CCc2ccccc2)C(=O)NCc3ccccc3Cl" OEU SMILES CACTVS 3.370 "C[CH](O)[CH](NC(=O)CCc1ccccc1C)C(=O)N[CH](CCc2ccccc2)C(=O)NCc3ccccc3Cl" OEU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "Cc1ccccc1CCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCc2ccccc2)C(=O)NCc3ccccc3Cl" OEU SMILES "OpenEye OEToolkits" 1.7.2 "Cc1ccccc1CCC(=O)NC(C(C)O)C(=O)NC(CCc2ccccc2)C(=O)NCc3ccccc3Cl" # 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 OEU "SYSTEMATIC NAME" ACDLabs 12.01 "N-{(2S)-1-[(2-chlorobenzyl)amino]-1-oxo-4-phenylbutan-2-yl}-N~2~-[3-(2-methylphenyl)propanoyl]-L-threoninamide" OEU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2S,3R)-N-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxidanylidene-4-phenyl-butan-2-yl]-2-[3-(2-methylphenyl)propanoylamino]-3-oxidanyl-butanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OEU "Create component" 2011-06-17 RCSB #