data_SDK
# 
_chem_comp.id                                    SDK 
_chem_comp.name                                  1,3-BIS[[N-[(PHENYLMETHOXY)CARBONYL]-L-LEUCYL]AMINO]-2-PROPANONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H42 N4 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "SYMMETRIC DIACYLAMINOETHYL KETONE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        582.688 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SDK 
_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        1AU0 
_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 
SDK C1   C1   C 0 1 Y N N 0.130  37.037 62.798 -2.484 0.055  12.823  C1   SDK 1  
SDK C2   C2   C 0 1 Y N N 0.177  38.189 63.596 -1.288 -0.602 12.611  C2   SDK 2  
SDK C3   C3   C 0 1 Y N N 1.373  38.894 63.736 -0.510 -0.286 11.513  C3   SDK 3  
SDK C4   C4   C 0 1 Y N N 2.525  38.463 63.090 -0.930 0.688  10.627  C4   SDK 4  
SDK C5   C5   C 0 1 Y N N 2.463  37.317 62.295 -2.124 1.350  10.842  C5   SDK 5  
SDK C6   C6   C 0 1 Y N N 1.274  36.603 62.148 -2.904 1.030  11.938  C6   SDK 6  
SDK C7   C7   C 0 1 N N N 3.829  39.195 63.276 -0.082 1.033  9.429   C7   SDK 7  
SDK O8   O8   O 0 1 N N N 4.415  39.079 64.586 -0.464 0.193  8.308   O8   SDK 8  
SDK C9   C9   C 0 1 N N N 5.752  38.656 64.619 0.162  0.325  7.124   C9   SDK 9  
SDK O10  O10  O 0 1 N N N 6.619  39.264 63.982 1.047  1.148  6.993   O10  SDK 10 
SDK C11  C11  C 0 1 N N S 7.300  36.903 65.495 0.546  -0.369 4.820   C11  SDK 11 
SDK C12  C12  C 0 1 N N N 8.225  37.188 64.304 1.405  -1.623 4.646   C12  SDK 12 
SDK C13  C13  C 0 1 N N N 8.263  36.155 63.175 2.469  -1.670 5.744   C13  SDK 13 
SDK C14  C14  C 0 1 N N N 9.565  36.310 62.407 3.228  -2.996 5.663   C14  SDK 14 
SDK C15  C15  C 0 1 N N N 8.100  34.713 63.693 3.448  -0.509 5.554   C15  SDK 15 
SDK C16  C16  C 0 1 N N N 8.102  36.995 66.795 -0.427 -0.264 3.675   C16  SDK 16 
SDK O17  O17  O 0 1 N N N 8.474  35.956 67.354 -1.620 -0.260 3.893   O17  SDK 17 
SDK N18  N18  N 0 1 N N N 8.410  38.196 67.287 0.026  -0.174 2.410   N18  SDK 18 
SDK C19  C19  C 0 1 N N N 9.204  38.394 68.511 -0.920 -0.072 1.297   C19  SDK 19 
SDK N20  N20  N 0 1 N N N 5.986  37.562 65.351 -0.191 -0.454 6.083   N20  SDK 20 
SDK C21  C21  C 0 1 N N N 8.486  39.168 69.595 -0.161 0.014  -0.001  C21  SDK 21 
SDK O22  O22  O 0 1 N N N 7.604  39.863 69.099 1.045  -0.006 0.001   O22  SDK 22 
SDK C23  C23  C 0 1 Y N N 18.574 35.216 73.806 -2.543 -0.074 -12.785 C23  SDK 23 
SDK C24  C24  C 0 1 Y N N 17.211 35.385 73.580 -1.336 0.573  -12.598 C24  SDK 24 
SDK C25  C25  C 0 1 Y N N 16.780 36.393 72.734 -0.545 0.260  -11.508 C25  SDK 25 
SDK C26  C26  C 0 1 Y N N 17.688 37.248 72.100 -0.962 -0.700 -10.605 C26  SDK 26 
SDK C27  C27  C 0 1 Y N N 19.047 37.074 72.335 -2.166 -1.351 -10.795 C27  SDK 27 
SDK C28  C28  C 0 1 Y N N 19.498 36.065 73.182 -2.959 -1.035 -11.882 C28  SDK 28 
SDK C29  C29  C 0 1 N N N 17.210 38.324 71.159 -0.099 -1.041 -9.417  C29  SDK 29 
SDK O30  O30  O 0 1 N N N 16.137 38.057 70.241 -0.454 -0.185 -8.300  O30  SDK 30 
SDK C31  C31  C 0 1 N N N 14.829 37.780 70.706 0.189  -0.311 -7.124  C31  SDK 31 
SDK O32  O32  O 0 1 N N N 14.369 36.636 70.706 1.067  -1.141 -6.998  O32  SDK 32 
SDK C33  C33  C 0 1 N N S 12.740 38.598 71.650 0.586  0.373  -4.820  C33  SDK 33 
SDK C34  C34  C 0 1 N N N 12.676 38.712 73.171 1.487  1.597  -4.640  C34  SDK 34 
SDK C35  C35  C 0 1 N N N 12.841 37.432 73.970 2.513  1.645  -5.774  C35  SDK 35 
SDK C36  C36  C 0 1 N N N 12.557 36.209 73.097 3.324  2.938  -5.673  C36  SDK 36 
SDK C37  C37  C 0 1 N N N 14.256 37.403 74.485 3.453  0.443  -5.663  C37  SDK 37 
SDK C38  C38  C 0 1 N N N 11.771 39.592 71.035 -0.397 0.302  -3.680  C38  SDK 38 
SDK O39  O39  O 0 1 N N N 12.168 40.691 70.663 -1.588 0.340  -3.905  O39  SDK 39 
SDK N40  N40  N 0 1 N N N 10.502 39.203 70.936 0.046  0.197  -2.412  N40  SDK 40 
SDK C41  C41  C 0 1 N N N 9.430  40.021 70.368 -0.909 0.128  -1.305  C41  SDK 41 
SDK N42  N42  N 0 1 N N N 14.107 38.804 71.159 -0.140 0.483  -6.087  N42  SDK 42 
SDK H1   H1   H 0 1 N N N -0.809 36.470 62.681 -3.092 -0.192 13.681  H1   SDK 43 
SDK H2   H2   H 0 1 N N N -0.729 38.541 64.115 -0.960 -1.364 13.303  H2   SDK 44 
SDK H3   H3   H 0 1 N N N 1.408  39.800 64.363 0.424  -0.800 11.346  H3   SDK 45 
SDK H5   H5   H 0 1 N N N 3.370  36.969 61.773 -2.452 2.112  10.150  H5   SDK 46 
SDK H6   H6   H 0 1 N N N 1.238  35.697 61.519 -3.839 1.545  12.104  H6   SDK 47 
SDK H71  1H7  H 0 1 N N N 4.561  38.877 62.498 0.967  0.867  9.667   H71  SDK 48 
SDK H72  2H7  H 0 1 N N N 3.708  40.269 63.003 -0.234 2.080  9.167   H72  SDK 49 
SDK H11  H11  H 0 1 N N N 6.938  35.848 65.531 1.188  0.511  4.833   H11  SDK 50 
SDK H121 1H12 H 0 0 N N N 7.980  38.189 63.879 1.890  -1.599 3.670   H121 SDK 51 
SDK H122 2H12 H 0 0 N N N 9.261  37.365 64.676 0.772  -2.509 4.715   H122 SDK 52 
SDK H13  H13  H 0 1 N N N 7.397  36.344 62.497 1.989  -1.584 6.719   H13  SDK 53 
SDK H141 1H14 H 0 0 N N N 9.592  35.557 61.584 3.987  -3.028 6.445   H141 SDK 54 
SDK H142 2H14 H 0 0 N N N 9.718  37.350 62.036 2.531  -3.822 5.798   H142 SDK 55 
SDK H143 3H14 H 0 0 N N N 10.459 36.247 63.070 3.708  -3.081 4.688   H143 SDK 56 
SDK H151 1H15 H 0 0 N N N 8.127  33.960 62.870 3.854  -0.538 4.543   H151 SDK 57 
SDK H152 2H15 H 0 0 N N N 8.857  34.479 64.477 2.927  0.434  5.709   H152 SDK 58 
SDK H153 3H15 H 0 0 N N N 7.172  34.607 64.303 4.261  -0.598 6.274   H153 SDK 59 
SDK HN8  HN8  H 0 1 N N N 8.038  38.963 66.727 0.981  -0.177 2.236   HN8  SDK 60 
SDK H191 1H19 H 0 0 N N N 9.566  37.415 68.904 -1.562 -0.953 1.284   H191 SDK 61 
SDK H192 2H19 H 0 0 N N N 10.180 38.874 68.269 -1.532 0.821  1.421   H192 SDK 62 
SDK HN2  HN2  H 0 1 N N N 5.141  37.221 65.810 -0.934 -1.071 6.170   HN2  SDK 63 
SDK H23  H23  H 0 1 N N N 18.920 34.412 74.477 -3.161 0.170  -13.636 H23  SDK 64 
SDK H24  H24  H 0 1 N N N 16.476 34.723 74.068 -1.011 1.323  -13.303 H24  SDK 65 
SDK H25  H25  H 0 1 N N N 15.697 36.516 72.562 0.397  0.766  -11.362 H25  SDK 66 
SDK H27  H27  H 0 1 N N N 19.774 37.742 71.844 -2.491 -2.102 -10.090 H27  SDK 67 
SDK H28  H28  H 0 1 N N N 20.579 35.939 73.357 -3.902 -1.541 -12.028 H28  SDK 68 
SDK H291 1H29 H 0 0 N N N 16.941 39.223 71.760 0.948  -0.888 -9.674  H291 SDK 69 
SDK H292 2H29 H 0 0 N N N 18.085 38.696 70.577 -0.258 -2.083 -9.141  H292 SDK 70 
SDK H33  H33  H 0 1 N N N 12.441 37.567 71.346 1.197  -0.529 -4.829  H33  SDK 71 
SDK H341 1H34 H 0 0 N N N 13.422 39.464 73.518 0.879  2.501  -4.661  H341 SDK 72 
SDK H342 2H34 H 0 0 N N N 11.724 39.212 73.465 2.005  1.529  -3.684  H342 SDK 73 
SDK H35  H35  H 0 1 N N N 12.117 37.404 74.817 1.996  1.615  -6.733  H35  SDK 74 
SDK H361 1H36 H 0 0 N N N 12.678 35.268 73.683 4.056  2.973  -6.480  H361 SDK 75 
SDK H362 2H36 H 0 0 N N N 11.553 36.269 72.615 2.655  3.795  -5.752  H362 SDK 76 
SDK H363 3H36 H 0 0 N N N 13.184 36.204 72.175 3.841  2.969  -4.713  H363 SDK 77 
SDK H371 1H37 H 0 0 N N N 14.377 36.462 75.071 3.905  0.426  -4.671  H371 SDK 78 
SDK H372 2H37 H 0 0 N N N 15.016 37.513 73.676 2.889  -0.475 -5.822  H372 SDK 79 
SDK H373 3H37 H 0 0 N N N 14.527 38.316 75.064 4.236  0.523  -6.417  H373 SDK 80 
SDK HN4  HN4  H 0 1 N N N 10.348 38.263 71.301 0.999  0.166  -2.233  HN4  SDK 81 
SDK H411 1H41 H 0 0 N N N 9.828  40.862 69.754 -1.551 -0.743 -1.432  H411 SDK 82 
SDK H412 2H41 H 0 0 N N N 8.905  40.620 71.148 -1.520 1.030  -1.296  H412 SDK 83 
SDK HN   HN   H 0 1 N N N 14.580 39.707 71.131 -0.858 1.128  -6.179  HN   SDK 84 
# 
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 
SDK C1  C2   DOUB Y N 1  
SDK C1  C6   SING Y N 2  
SDK C1  H1   SING N N 3  
SDK C2  C3   SING Y N 4  
SDK C2  H2   SING N N 5  
SDK C3  C4   DOUB Y N 6  
SDK C3  H3   SING N N 7  
SDK C4  C5   SING Y N 8  
SDK C4  C7   SING N N 9  
SDK C5  C6   DOUB Y N 10 
SDK C5  H5   SING N N 11 
SDK C6  H6   SING N N 12 
SDK C7  O8   SING N N 13 
SDK C7  H71  SING N N 14 
SDK C7  H72  SING N N 15 
SDK O8  C9   SING N N 16 
SDK C9  O10  DOUB N N 17 
SDK C9  N20  SING N N 18 
SDK C11 C12  SING N N 19 
SDK C11 C16  SING N N 20 
SDK C11 N20  SING N N 21 
SDK C11 H11  SING N N 22 
SDK C12 C13  SING N N 23 
SDK C12 H121 SING N N 24 
SDK C12 H122 SING N N 25 
SDK C13 C14  SING N N 26 
SDK C13 C15  SING N N 27 
SDK C13 H13  SING N N 28 
SDK C14 H141 SING N N 29 
SDK C14 H142 SING N N 30 
SDK C14 H143 SING N N 31 
SDK C15 H151 SING N N 32 
SDK C15 H152 SING N N 33 
SDK C15 H153 SING N N 34 
SDK C16 O17  DOUB N N 35 
SDK C16 N18  SING N N 36 
SDK N18 C19  SING N N 37 
SDK N18 HN8  SING N N 38 
SDK C19 C21  SING N N 39 
SDK C19 H191 SING N N 40 
SDK C19 H192 SING N N 41 
SDK N20 HN2  SING N N 42 
SDK C21 O22  DOUB N N 43 
SDK C21 C41  SING N N 44 
SDK C23 C24  DOUB Y N 45 
SDK C23 C28  SING Y N 46 
SDK C23 H23  SING N N 47 
SDK C24 C25  SING Y N 48 
SDK C24 H24  SING N N 49 
SDK C25 C26  DOUB Y N 50 
SDK C25 H25  SING N N 51 
SDK C26 C27  SING Y N 52 
SDK C26 C29  SING N N 53 
SDK C27 C28  DOUB Y N 54 
SDK C27 H27  SING N N 55 
SDK C28 H28  SING N N 56 
SDK C29 O30  SING N N 57 
SDK C29 H291 SING N N 58 
SDK C29 H292 SING N N 59 
SDK O30 C31  SING N N 60 
SDK C31 O32  DOUB N N 61 
SDK C31 N42  SING N N 62 
SDK C33 C34  SING N N 63 
SDK C33 C38  SING N N 64 
SDK C33 N42  SING N N 65 
SDK C33 H33  SING N N 66 
SDK C34 C35  SING N N 67 
SDK C34 H341 SING N N 68 
SDK C34 H342 SING N N 69 
SDK C35 C36  SING N N 70 
SDK C35 C37  SING N N 71 
SDK C35 H35  SING N N 72 
SDK C36 H361 SING N N 73 
SDK C36 H362 SING N N 74 
SDK C36 H363 SING N N 75 
SDK C37 H371 SING N N 76 
SDK C37 H372 SING N N 77 
SDK C37 H373 SING N N 78 
SDK C38 O39  DOUB N N 79 
SDK C38 N40  SING N N 80 
SDK N40 C41  SING N N 81 
SDK N40 HN4  SING N N 82 
SDK C41 H411 SING N N 83 
SDK C41 H412 SING N N 84 
SDK N42 HN   SING N N 85 
# 
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 
SDK SMILES           ACDLabs              10.04 O=C(OCc1ccccc1)NC(C(=O)NCC(=O)CNC(=O)C(NC(=O)OCc2ccccc2)CC(C)C)CC(C)C 
SDK InChI            InChI                1.02b 
InChI=1/C31H42N4O7/c1-21(2)15-26(34-30(39)41-19-23-11-7-5-8-12-23)28(37)32-17-25(36)18-33-29(38)27(16-22(3)4)35-31(40)42-20-24-13-9-6-10-14-24/h5-14,21-22,26-27H,15-20H2,1-4H3,(H,32,37)(H,33,38)(H,34,39)(H,35,40)/t26-,27-/m0/s1/f/h32-35H 
SDK InChIKey         InChI                1.02b APGQPPIXNOCMOK-QFXATNEODL 
SDK SMILES_CANONICAL CACTVS               3.341 CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2 
SDK SMILES           CACTVS               3.341 CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)NCC(=O)CNC(=O)[CH](CC(C)C)NC(=O)OCc2ccccc2 
SDK SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)C[C@@H](C(=O)NCC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)NC(=O)OCc2ccccc2 
SDK SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)CC(C(=O)NCC(=O)CNC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)NC(=O)OCc2ccccc2 
# 
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 
SDK "SYSTEMATIC NAME" ACDLabs              10.04 "benzyl [(1S,9S)-1,9-bis(2-methylpropyl)-2,5,8,11-tetraoxo-13-phenyl-12-oxa-3,7,10-triazatridec-1-yl]carbamate (non-preferred name)"                
SDK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "phenylmethyl N-[(2S)-4-methyl-1-[[3-[[(2S)-4-methyl-2-phenylmethoxycarbonylamino-pentanoyl]amino]-2-oxo-propyl]amino]-1-oxo-pentan-2-yl]carbamate" 
# 
