data_3OE # _chem_comp.id 3OE _chem_comp.name "4-(benzyloxy)-N-[(2S,3R)-3-hydroxy-1-{[(2S)-1-{[(3-methylthiophen-2-yl)methyl]amino}-1-oxo-4-phenylbutan-2-yl]amino}-1-oxobutan-2-yl]benzamide" _chem_comp.type PEPTIDE-LIKE _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H37 N3 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-06-27 _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 599.740 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3OE _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 3OEV _chem_comp.pdbx_subcomponent_list "02S THR HPE 02T" _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 3OE C8 C8 C 0 1 Y N N 11.870 -137.360 22.803 -3.658 -1.643 0.819 C8 02S 1 3OE C27 C27 C 0 1 N N N 11.263 -137.801 21.462 -2.311 -2.186 1.084 C27 02S 2 3OE O28 O28 O 0 1 N N N 11.544 -138.912 21.004 -2.119 -2.885 2.060 O28 02S 3 3OE C34 C34 C 0 1 Y N N 11.950 -136.004 23.127 -4.713 -1.931 1.689 C34 02S 4 3OE C33 C33 C 0 1 Y N N 12.512 -135.620 24.343 -5.966 -1.418 1.441 C33 02S 5 3OE C30 C30 C 0 1 Y N N 12.359 -138.325 23.699 -3.880 -0.836 -0.300 C30 02S 6 3OE C31 C31 C 0 1 Y N N 12.924 -137.935 24.916 -5.137 -0.327 -0.540 C31 02S 7 3OE C32 C32 C 0 1 Y N N 12.994 -136.577 25.242 -6.183 -0.615 0.328 C32 02S 8 3OE O35 O35 O 0 1 N N N 13.544 -136.130 26.409 -7.420 -0.111 0.087 O35 02S 9 3OE C36 C36 C 0 1 N N N 13.375 -136.930 27.589 -7.573 0.706 -1.075 C36 02S 10 3OE C37 C37 C 0 1 Y N N 14.350 -136.807 28.571 -9.003 1.171 -1.178 C37 02S 11 3OE C38 C38 C 0 1 Y N N 14.302 -135.734 29.461 -9.929 0.410 -1.868 C38 02S 12 3OE C39 C39 C 0 1 Y N N 15.283 -135.602 30.443 -11.241 0.837 -1.962 C39 02S 13 3OE C40 C40 C 0 1 Y N N 16.317 -136.536 30.527 -11.626 2.023 -1.366 C40 02S 14 3OE C41 C41 C 0 1 Y N N 16.372 -137.608 29.635 -10.700 2.783 -0.677 C41 02S 15 3OE C42 C42 C 0 1 Y N N 15.387 -137.741 28.653 -9.390 2.354 -0.578 C42 02S 16 3OE N18 N18 N 0 1 N N N 10.480 -136.900 20.852 -1.295 -1.908 0.243 N THR 17 3OE C17 C17 C 0 1 N N S 9.805 -137.148 19.558 0.042 -2.447 0.506 CA THR 18 3OE C15 C15 C 0 1 N N N 10.773 -136.924 18.376 1.076 -1.563 -0.141 C THR 19 3OE O16 O16 O 0 1 N N N 11.470 -135.911 18.299 0.778 -0.884 -1.102 O THR 20 3OE C19 C19 C 0 1 N N R 8.546 -136.262 19.474 0.145 -3.860 -0.071 CB THR 21 3OE O20 O20 O 0 1 N N N 7.647 -136.654 20.511 -0.911 -4.667 0.454 OG1 THR 22 3OE C43 C43 C 0 1 N N N 7.830 -136.340 18.122 1.493 -4.471 0.313 CG2 THR 23 3OE N13 N13 N 0 1 N N N 10.794 -137.921 17.485 2.332 -1.526 0.346 N HPE 24 3OE C11 C11 C 0 1 N N S 11.620 -137.904 16.261 3.306 -0.582 -0.208 CA HPE 25 3OE C9 C9 C 0 1 N N N 10.691 -137.675 15.059 4.700 -1.108 0.018 C HPE 26 3OE O10 O10 O 0 1 N N N 9.681 -138.363 14.915 4.864 -2.168 0.585 O HPE 27 3OE C12 C12 C 0 1 N N N 12.361 -139.235 16.074 3.154 0.773 0.486 CB HPE 28 3OE C14 C14 C 0 1 N N N 13.253 -139.608 17.261 1.782 1.365 0.155 CG HPE 29 3OE C21 C21 C 0 1 Y N N 14.413 -138.628 17.453 1.633 2.699 0.839 CD HPE 30 3OE C22 C22 C 0 1 Y N N 15.392 -138.486 16.464 1.092 2.768 2.109 CE1 HPE 31 3OE C23 C23 C 0 1 Y N N 14.489 -137.879 18.631 2.030 3.855 0.193 CE2 HPE 32 3OE C24 C24 C 0 1 Y N N 16.449 -137.588 16.648 0.950 3.993 2.734 CZ1 HPE 33 3OE C26 C26 C 0 1 Y N N 15.543 -136.982 18.813 1.889 5.080 0.819 CZ2 HPE 34 3OE C25 C25 C 0 1 Y N N 16.521 -136.837 17.823 1.348 5.149 2.089 CH HPE 35 3OE C4 C4 C 0 1 Y N N 8.211 -132.911 13.640 9.744 1.436 -2.089 C4 02T 36 3OE C5 C5 C 0 1 Y N N 9.404 -132.612 13.109 9.569 1.833 -0.827 C5 02T 37 3OE C6 C6 C 0 1 Y N N 10.195 -133.677 12.861 8.673 1.073 -0.095 C6 02T 38 3OE C7 C7 C 0 1 N N N 11.590 -133.530 12.274 8.346 1.369 1.346 C7 02T 39 3OE S3 S3 S 0 1 Y N N 8.130 -134.603 13.809 8.740 0.027 -2.408 S3 02T 40 3OE C1 C1 C 0 1 Y N N 9.659 -134.926 13.189 8.121 0.058 -0.762 C1 02T 41 3OE C2 C2 C 0 1 N N N 10.254 -136.341 13.045 7.119 -0.913 -0.193 C2 02T 42 3OE N29 N29 N 0 1 N N N 11.046 -136.693 14.232 5.764 -0.402 -0.412 N29 02T 43 3OE H34 H34 H 0 1 N N N 11.579 -135.258 22.440 -4.545 -2.554 2.555 H34 02S 44 3OE H33 H33 H 0 1 N N N 12.576 -134.572 24.594 -6.782 -1.639 2.114 H33 02S 45 3OE H30 H30 H 0 1 N N N 12.298 -139.373 23.446 -3.067 -0.611 -0.975 H30 02S 46 3OE H31 H31 H 0 1 N N N 13.304 -138.678 25.601 -5.309 0.297 -1.405 H31 02S 47 3OE H36 H36 H 0 1 N N N 12.417 -136.637 28.045 -6.915 1.571 -1.000 H36 02S 48 3OE H36A H36A H 0 0 N N N 13.368 -137.982 27.269 -7.314 0.128 -1.963 H36A 02S 49 3OE H38 H38 H 0 1 N N N 13.507 -135.007 29.390 -9.628 -0.517 -2.333 H38 02S 50 3OE H39 H39 H 0 1 N N N 15.243 -134.777 31.139 -11.964 0.243 -2.501 H39 02S 51 3OE H40 H40 H 0 1 N N N 17.078 -136.429 31.286 -12.651 2.356 -1.440 H40 02S 52 3OE H41 H41 H 0 1 N N N 17.172 -138.331 29.703 -11.002 3.710 -0.211 H41 02S 53 3OE H42 H42 H 0 1 N N N 15.427 -138.566 27.957 -8.667 2.946 -0.036 H42 02S 54 3OE HN18 HN18 H 0 0 N N N 10.345 -136.013 21.294 -1.449 -1.351 -0.536 H THR 55 3OE H17 H17 H 0 1 N N N 9.489 -138.200 19.494 0.215 -2.481 1.582 HA THR 56 3OE H19 H19 H 0 1 N N N 8.872 -135.218 19.592 0.062 -3.815 -1.157 HB THR 57 3OE HO20 HO20 H 0 0 N N N 6.865 -136.116 20.473 -1.797 -4.339 0.248 HG1 THR 58 3OE H43 H43 H 0 1 N N N 6.946 -135.685 18.136 1.614 -4.433 1.396 HG21 THR 59 3OE H43A H43A H 0 0 N N N 8.515 -136.014 17.325 1.531 -5.508 -0.020 HG22 THR 60 3OE H43B H43B H 0 0 N N N 7.515 -137.377 17.933 2.296 -3.907 -0.162 HG23 THR 61 3OE HN13 HN13 H 0 0 N N N 10.219 -138.721 17.657 2.591 -2.125 1.064 H HPE 62 3OE H11 H11 H 0 1 N N N 12.369 -137.102 16.344 3.130 -0.464 -1.277 HA HPE 63 3OE H12 H12 H 0 1 N N N 11.611 -140.030 15.945 3.241 0.641 1.565 HB2 HPE 64 3OE H12A H12A H 0 0 N N N 12.997 -139.151 15.180 3.935 1.449 0.139 HB3 HPE 65 3OE H14 H14 H 0 1 N N N 13.669 -140.610 17.083 1.001 0.689 0.503 HG2 HPE 66 3OE H14A H14A H 0 0 N N N 12.639 -139.604 18.173 1.694 1.497 -0.923 HG3 HPE 67 3OE H22 H22 H 0 1 N N N 15.332 -139.070 15.558 0.781 1.865 2.614 HE1 HPE 68 3OE H23 H23 H 0 1 N N N 13.736 -137.994 19.397 2.453 3.801 -0.799 HE2 HPE 69 3OE H24 H24 H 0 1 N N N 17.205 -137.476 15.885 0.527 4.047 3.727 HZ1 HPE 70 3OE H26 H26 H 0 1 N N N 15.604 -136.399 19.720 2.200 5.983 0.314 HZ2 HPE 71 3OE H25 H25 H 0 1 N N N 17.335 -136.142 17.968 1.236 6.106 2.577 HH HPE 72 3OE H4 H4 H 0 1 N N N 7.440 -132.206 13.912 10.399 1.909 -2.805 H4 02T 73 3OE H5 H5 H 0 1 N N N 9.709 -131.598 12.896 10.087 2.683 -0.409 H5 02T 74 3OE H7 H7 H 0 1 N N N 12.321 -133.418 13.088 7.501 2.056 1.393 H7 02T 75 3OE H7A H7A H 0 1 N N N 11.835 -134.424 11.682 8.091 0.442 1.858 H7A 02T 76 3OE H7B H7B H 0 1 N N N 11.623 -132.641 11.627 9.211 1.824 1.828 H7B 02T 77 3OE H2 H2 H 0 1 N N N 9.435 -137.066 12.931 7.228 -1.878 -0.687 H2 02T 78 3OE H2A H2A H 0 1 N N N 10.904 -136.369 12.158 7.295 -1.031 0.877 H2A 02T 79 3OE HN29 HN29 H 0 0 N N N 11.881 -136.177 14.426 5.633 0.446 -0.865 HN29 02T 80 # 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 3OE C5 C4 DOUB Y N 1 3OE C4 S3 SING Y N 2 3OE C4 H4 SING N N 3 3OE C6 C5 SING Y N 4 3OE C5 H5 SING N N 5 3OE C7 C6 SING N N 6 3OE C6 C1 DOUB Y N 7 3OE C7 H7 SING N N 8 3OE C7 H7A SING N N 9 3OE C7 H7B SING N N 10 3OE C27 C8 SING N N 11 3OE C8 C34 DOUB Y N 12 3OE C8 C30 SING Y N 13 3OE N13 C15 SING N N 14 3OE O16 C15 DOUB N N 15 3OE C15 C17 SING N N 16 3OE C19 C17 SING N N 17 3OE C17 N18 SING N N 18 3OE C17 H17 SING N N 19 3OE C22 C21 DOUB Y N 20 3OE C14 C21 SING N N 21 3OE C21 C23 SING Y N 22 3OE C22 C24 SING Y N 23 3OE C22 H22 SING N N 24 3OE C24 C25 DOUB Y N 25 3OE C24 H24 SING N N 26 3OE C25 C26 SING Y N 27 3OE C23 C26 DOUB Y N 28 3OE C26 H26 SING N N 29 3OE C1 S3 SING Y N 30 3OE C2 C1 SING N N 31 3OE C2 N29 SING N N 32 3OE C2 H2 SING N N 33 3OE C2 H2A SING N N 34 3OE N29 C9 SING N N 35 3OE N29 HN29 SING N N 36 3OE O10 C9 DOUB N N 37 3OE C9 C11 SING N N 38 3OE C12 C11 SING N N 39 3OE C11 N13 SING N N 40 3OE C11 H11 SING N N 41 3OE C12 C14 SING N N 42 3OE C12 H12 SING N N 43 3OE C12 H12A SING N N 44 3OE C14 H14 SING N N 45 3OE C14 H14A SING N N 46 3OE C25 H25 SING N N 47 3OE C23 H23 SING N N 48 3OE N13 HN13 SING N N 49 3OE C43 C19 SING N N 50 3OE C19 O20 SING N N 51 3OE C19 H19 SING N N 52 3OE C43 H43 SING N N 53 3OE C43 H43A SING N N 54 3OE C43 H43B SING N N 55 3OE O20 HO20 SING N N 56 3OE N18 C27 SING N N 57 3OE N18 HN18 SING N N 58 3OE O28 C27 DOUB N N 59 3OE C34 C33 SING Y N 60 3OE C34 H34 SING N N 61 3OE C33 C32 DOUB Y N 62 3OE C33 H33 SING N N 63 3OE C30 C31 DOUB Y N 64 3OE C30 H30 SING N N 65 3OE C31 C32 SING Y N 66 3OE C31 H31 SING N N 67 3OE C32 O35 SING N N 68 3OE O35 C36 SING N N 69 3OE C36 C37 SING N N 70 3OE C36 H36 SING N N 71 3OE C36 H36A SING N N 72 3OE C37 C42 DOUB Y N 73 3OE C37 C38 SING Y N 74 3OE C38 C39 DOUB Y N 75 3OE C38 H38 SING N N 76 3OE C39 C40 SING Y N 77 3OE C39 H39 SING N N 78 3OE C41 C40 DOUB Y N 79 3OE C40 H40 SING N N 80 3OE C42 C41 SING Y N 81 3OE C41 H41 SING N N 82 3OE C42 H42 SING N N 83 # 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 3OE SMILES ACDLabs 12.01 "O=C(c2ccc(OCc1ccccc1)cc2)NC(C(=O)NC(C(=O)NCc3sccc3C)CCc4ccccc4)C(O)C" 3OE InChI InChI 1.03 "InChI=1S/C34H37N3O5S/c1-23-19-20-43-30(23)21-35-33(40)29(18-13-25-9-5-3-6-10-25)36-34(41)31(24(2)38)37-32(39)27-14-16-28(17-15-27)42-22-26-11-7-4-8-12-26/h3-12,14-17,19-20,24,29,31,38H,13,18,21-22H2,1-2H3,(H,35,40)(H,36,41)(H,37,39)/t24-,29+,31+/m1/s1" 3OE InChIKey InChI 1.03 ARBUDFCHDYTBDG-AVKNQKEWSA-N 3OE SMILES_CANONICAL CACTVS 3.370 "C[C@@H](O)[C@H](NC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](CCc3ccccc3)C(=O)NCc4sccc4C" 3OE SMILES CACTVS 3.370 "C[CH](O)[CH](NC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)N[CH](CCc3ccccc3)C(=O)NCc4sccc4C" 3OE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "Cc1ccsc1CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)c3ccc(cc3)OCc4ccccc4" 3OE SMILES "OpenEye OEToolkits" 1.7.2 "Cc1ccsc1CNC(=O)C(CCc2ccccc2)NC(=O)C(C(C)O)NC(=O)c3ccc(cc3)OCc4ccccc4" # 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 3OE "SYSTEMATIC NAME" ACDLabs 12.01 "4-(benzyloxy)-N-[(2S,3R)-3-hydroxy-1-{[(2S)-1-{[(3-methylthiophen-2-yl)methyl]amino}-1-oxo-4-phenylbutan-2-yl]amino}-1-oxobutan-2-yl]benzamide" 3OE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "N-[(2S,3R)-1-[[(2S)-1-[(3-methylthiophen-2-yl)methylamino]-1-oxidanylidene-4-phenyl-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]-4-phenylmethoxy-benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3OE "Create component" 2011-06-27 RCSB #