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 
# 
