data_T10
# 
_chem_comp.id                                    T10 
_chem_comp.name                                  "[1-(1-BENZYL-3-HYDROXY-2-OXO-PROPYLCARBAMOYL)-2-PHENYL-ETHYL]-CARBAMIC ACID BENZYL ESTER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H28 N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-08-14 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        460.522 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     T10 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1ME4 
_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 
T10 O1   O1   O 0 1 N N N 6.218  10.743 11.007 -5.099 1.193  4.361  O1   T10 1  
T10 C6   C6   C 0 1 N N N 5.266  10.809 9.963  -5.016 1.533  2.975  C6   T10 2  
T10 C7   C7   C 0 1 N N N 5.929  11.799 9.024  -4.119 0.549  2.269  C7   T10 3  
T10 O8   O8   O 0 1 N N N 7.149  11.739 9.016  -3.604 -0.350 2.889  O8   T10 4  
T10 C9   C9   C 0 1 N N S 4.931  12.647 8.243  -3.865 0.688  0.790  C9   T10 5  
T10 C10  C10  C 0 1 N N N 4.703  13.908 9.139  -5.099 0.223  0.015  C10  T10 6  
T10 C11  C11  C 0 1 Y N N 5.935  14.753 9.388  -4.892 0.476  -1.456 C11  T10 7  
T10 C12  C12  C 0 1 Y N N 6.194  15.832 8.498  -4.313 -0.496 -2.250 C12  T10 8  
T10 C13  C13  C 0 1 Y N N 7.353  16.634 8.684  -4.124 -0.264 -3.600 C13  T10 9  
T10 C14  C14  C 0 1 Y N N 8.263  16.390 9.725  -4.514 0.940  -4.155 C14  T10 10 
T10 C15  C15  C 0 1 Y N N 8.021  15.345 10.643 -5.094 1.912  -3.362 C15  T10 11 
T10 C16  C16  C 0 1 Y N N 6.857  14.626 10.447 -5.287 1.678  -2.013 C16  T10 12 
T10 N17  N17  N 0 1 N N N 3.612  11.950 7.998  -2.713 -0.135 0.414  N17  T10 13 
T10 C18  C18  C 0 1 N N N 3.312  11.316 6.830  -1.464 0.355  0.543  C18  T10 14 
T10 O19  O19  O 0 1 N N N 4.143  11.120 5.929  -1.293 1.476  0.972  O19  T10 15 
T10 C20  C20  C 0 1 N N S 1.858  10.811 6.735  -0.279 -0.492 0.155  C20  T10 16 
T10 C21  C21  C 0 1 N N N 1.835  9.315  7.140  -0.265 -1.768 1.000  C21  T10 17 
T10 C22  C22  C 0 1 Y N N 0.498  8.639  6.773  0.846  -2.670 0.529  C22  T10 18 
T10 C23  C23  C 0 1 Y N N 0.539  7.440  6.014  2.106  -2.563 1.088  C23  T10 19 
T10 C24  C24  C 0 1 Y N N -0.694 6.821  5.730  3.126  -3.391 0.656  C24  T10 20 
T10 C25  C25  C 0 1 Y N N -1.928 7.394  6.099  2.886  -4.325 -0.334 C25  T10 21 
T10 C26  C26  C 0 1 Y N N -1.930 8.602  6.821  1.625  -4.433 -0.891 C26  T10 22 
T10 C27  C27  C 0 1 Y N N -0.724 9.197  7.168  0.605  -3.608 -0.457 C27  T10 23 
T10 N28  N28  N 0 1 N N N 1.430  10.987 5.332  0.956  0.261  0.388  N28  T10 24 
T10 C29  C29  C 0 1 N N N 1.135  12.154 4.737  2.069  -0.036 -0.312 C29  T10 25 
T10 O30  O30  O 0 1 N N N 1.001  13.183 5.383  2.048  -0.929 -1.136 O30  T10 26 
T10 O31  O31  O 0 1 N N N 0.975  12.035 3.388  3.204  0.656  -0.098 O31  T10 27 
T10 C32  C32  C 0 1 N N N 0.634  13.284 2.665  4.403  0.335  -0.852 C32  T10 28 
T10 C33  C33  C 0 1 Y N N 0.773  12.949 1.209  5.523  1.248  -0.426 C33  T10 29 
T10 C34  C34  C 0 1 Y N N -0.284 12.326 0.508  6.358  0.881  0.613  C34  T10 30 
T10 C35  C35  C 0 1 Y N N -0.113 12.014 -0.836 7.385  1.718  1.003  C35  T10 31 
T10 C36  C36  C 0 1 Y N N 1.088  12.298 -1.506 7.579  2.924  0.355  C36  T10 32 
T10 C37  C37  C 0 1 Y N N 2.104  12.964 -0.827 6.745  3.291  -0.685 C37  T10 33 
T10 C38  C38  C 0 1 Y N N 1.975  13.234 0.561  5.720  2.451  -1.078 C38  T10 34 
T10 HO1  HO1  H 0 1 N N N 5.803  10.123 11.595 -5.681 1.845  4.774  HO1  T10 35 
T10 HC61 1HC6 H 0 0 N N N 4.229  11.070 10.278 -6.012 1.499  2.533  HC61 T10 36 
T10 HC62 2HC6 H 0 0 N N N 4.988  9.830  9.507  -4.607 2.538  2.872  HC62 T10 37 
T10 HC9  HC9  H 0 1 N N N 5.331  12.879 7.228  -3.659 1.732  0.554  HC9  T10 38 
T10 H101 1H10 H 0 0 N N N 4.239  13.611 10.108 -5.253 -0.843 0.182  H101 T10 39 
T10 H102 2H10 H 0 0 N N N 3.886  14.537 8.715  -5.974 0.775  0.359  H102 T10 40 
T10 H12  H12  H 0 1 N N N 5.500  16.046 7.668  -4.008 -1.436 -1.816 H12  T10 41 
T10 H13  H13  H 0 1 N N N 7.553  17.474 7.998  -3.671 -1.023 -4.220 H13  T10 42 
T10 H14  H14  H 0 1 N N N 9.165  17.017 9.821  -4.365 1.122  -5.210 H14  T10 43 
T10 H15  H15  H 0 1 N N N 8.707  15.102 11.472 -5.399 2.853  -3.796 H15  T10 44 
T10 H16  H16  H 0 1 N N N 6.640  13.869 11.219 -5.741 2.438  -1.393 H16  T10 45 
T10 H17  H17  H 0 1 N N N 2.857  11.903 8.682  -2.849 -1.032 0.071  H17  T10 46 
T10 H20  H20  H 0 1 N N N 1.170  11.370 7.411  -0.350 -0.755 -0.900 H20  T10 47 
T10 H211 1H21 H 0 0 N N N 2.071  9.185  8.222  -0.105 -1.509 2.047  H211 T10 48 
T10 H212 2H21 H 0 0 N N N 2.701  8.764  6.704  -1.220 -2.283 0.895  H212 T10 49 
T10 H23  H23  H 0 1 N N N 1.490  7.007  5.660  2.294  -1.833 1.861  H23  T10 50 
T10 H24  H24  H 0 1 N N N -0.693 5.854  5.200  4.111  -3.307 1.092  H24  T10 51 
T10 H25  H25  H 0 1 N N N -2.878 6.904  5.827  3.682  -4.971 -0.671 H25  T10 52 
T10 H26  H26  H 0 1 N N N -2.878 9.083  7.115  1.438  -5.162 -1.665 H26  T10 53 
T10 H27  H27  H 0 1 N N N -0.737 10.125 7.765  -0.380 -3.692 -0.893 H27  T10 54 
T10 H28  H28  H 0 1 N N N 1.325  10.201 4.691  0.973  0.973  1.046  H28  T10 55 
T10 H321 1H32 H 0 0 N N N 1.237  14.166 2.983  4.686  -0.700 -0.662 H321 T10 56 
T10 H322 2H32 H 0 0 N N N -0.363 13.703 2.937  4.209  0.470  -1.916 H322 T10 57 
T10 H34  H34  H 0 1 N N N -1.237 12.085 1.007  6.206  -0.061 1.119  H34  T10 58 
T10 H35  H35  H 0 1 N N N -0.944 11.533 -1.380 8.037  1.431  1.815  H35  T10 59 
T10 H36  H36  H 0 1 N N N 1.232  12.000 -2.558 8.382  3.578  0.661  H36  T10 60 
T10 H37  H37  H 0 1 N N N 3.004  13.275 -1.384 6.896  4.233  -1.191 H37  T10 61 
T10 H38  H38  H 0 1 N N N 2.810  13.666 1.137  5.069  2.739  -1.890 H38  T10 62 
# 
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 
T10 O1  C6   SING N N 1  
T10 O1  HO1  SING N N 2  
T10 C6  C7   SING N N 3  
T10 C6  HC61 SING N N 4  
T10 C6  HC62 SING N N 5  
T10 C7  O8   DOUB N N 6  
T10 C7  C9   SING N N 7  
T10 C9  C10  SING N N 8  
T10 C9  N17  SING N N 9  
T10 C9  HC9  SING N N 10 
T10 C10 C11  SING N N 11 
T10 C10 H101 SING N N 12 
T10 C10 H102 SING N N 13 
T10 C11 C12  DOUB Y N 14 
T10 C11 C16  SING Y N 15 
T10 C12 C13  SING Y N 16 
T10 C12 H12  SING N N 17 
T10 C13 C14  DOUB Y N 18 
T10 C13 H13  SING N N 19 
T10 C14 C15  SING Y N 20 
T10 C14 H14  SING N N 21 
T10 C15 C16  DOUB Y N 22 
T10 C15 H15  SING N N 23 
T10 C16 H16  SING N N 24 
T10 N17 C18  SING N N 25 
T10 N17 H17  SING N N 26 
T10 C18 O19  DOUB N N 27 
T10 C18 C20  SING N N 28 
T10 C20 C21  SING N N 29 
T10 C20 N28  SING N N 30 
T10 C20 H20  SING N N 31 
T10 C21 C22  SING N N 32 
T10 C21 H211 SING N N 33 
T10 C21 H212 SING N N 34 
T10 C22 C23  DOUB Y N 35 
T10 C22 C27  SING Y N 36 
T10 C23 C24  SING Y N 37 
T10 C23 H23  SING N N 38 
T10 C24 C25  DOUB Y N 39 
T10 C24 H24  SING N N 40 
T10 C25 C26  SING Y N 41 
T10 C25 H25  SING N N 42 
T10 C26 C27  DOUB Y N 43 
T10 C26 H26  SING N N 44 
T10 C27 H27  SING N N 45 
T10 N28 C29  SING N N 46 
T10 N28 H28  SING N N 47 
T10 C29 O30  DOUB N N 48 
T10 C29 O31  SING N N 49 
T10 O31 C32  SING N N 50 
T10 C32 C33  SING N N 51 
T10 C32 H321 SING N N 52 
T10 C32 H322 SING N N 53 
T10 C33 C34  DOUB Y N 54 
T10 C33 C38  SING Y N 55 
T10 C34 C35  SING Y N 56 
T10 C34 H34  SING N N 57 
T10 C35 C36  DOUB Y N 58 
T10 C35 H35  SING N N 59 
T10 C36 C37  SING Y N 60 
T10 C36 H36  SING N N 61 
T10 C37 C38  DOUB Y N 62 
T10 C37 H37  SING N N 63 
T10 C38 H38  SING N N 64 
# 
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 
T10 SMILES           ACDLabs              10.04 O=C(CO)C(NC(=O)C(NC(=O)OCc1ccccc1)Cc2ccccc2)Cc3ccccc3                                                                                                                                         
T10 InChI            InChI                1.02b InChI=1/C27H28N2O5/c30-18-25(31)23(16-20-10-4-1-5-11-20)28-26(32)24(17-21-12-6-2-7-13-21)29-27(33)34-19-22-14-8-3-9-15-22/h1-15,23-24,30H,16-19H2,(H,28,32)(H,29,33)/t23-,24-/m0/s1/f/h28-29H 
T10 InChIKey         InChI                1.02b OACUXIVGLLCILS-JNPOZMQMDT                                                                                                                                                                     
T10 SMILES_CANONICAL CACTVS               3.341 OCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3                                                                                                                                 
T10 SMILES           CACTVS               3.341 OCC(=O)[CH](Cc1ccccc1)NC(=O)[CH](Cc2ccccc2)NC(=O)OCc3ccccc3                                                                                                                                   
T10 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C[C@@H](C(=O)CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3                                                                                                                              
T10 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CC(C(=O)CO)NC(=O)C(Cc2ccccc2)NC(=O)OCc3ccccc3                                                                                                                                       
# 
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 
T10 "SYSTEMATIC NAME" ACDLabs              10.04 N-[(1S)-1-benzyl-3-hydroxy-2-oxopropyl]-Nalpha-[(benzyloxy)carbonyl]-L-phenylalaninamide                        
T10 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "phenylmethyl N-[(2S)-1-[[(2S)-4-hydroxy-3-oxo-1-phenyl-butan-2-yl]amino]-1-oxo-3-phenyl-propan-2-yl]carbamate" 
# 
