data_BEC
# 
_chem_comp.id                                    BEC 
_chem_comp.name                                  [5-(2-HYDROXY-INDAN-1-YLCARBAMOYL)-3,4-DIHYDROXY-2,5-[DIBENZYL-OXY]-PENTANOYL]-VALINYL-AMIDO-METHANE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C35 H43 N3 O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "INHIBITOR BEA388" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-01-31 
_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                        633.731 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BEC 
_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        1EBZ 
_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 
BEC C23  C23  C 0 1 Y N N 9.761  24.226 2.263  0.032  -4.169 -1.509 C23  BEC 1  
BEC C24  C24  C 0 1 Y N N 9.179  25.445 1.853  0.847  -4.789 -2.438 C24  BEC 2  
BEC C25  C25  C 0 1 Y N N 7.778  25.649 1.989  0.288  -5.530 -3.462 C25  BEC 3  
BEC C26  C26  C 0 1 Y N N 6.956  24.622 2.541  -1.086 -5.652 -3.557 C26  BEC 4  
BEC C27  C27  C 0 1 Y N N 7.537  23.392 2.957  -1.901 -5.033 -2.628 C27  BEC 5  
BEC C28  C28  C 0 1 Y N N 8.942  23.193 2.818  -1.342 -4.296 -1.601 C28  BEC 6  
BEC C33  C33  C 0 1 Y N N 16.436 22.218 8.748  0.176  4.581  -1.337 C33  BEC 7  
BEC C34  C34  C 0 1 Y N N 15.756 21.184 9.480  -0.768 5.228  -2.113 C34  BEC 8  
BEC C35  C35  C 0 1 Y N N 16.488 20.048 9.952  -0.367 6.014  -3.178 C35  BEC 9  
BEC C36  C36  C 0 1 Y N N 17.885 19.948 9.691  0.978  6.153  -3.466 C36  BEC 10 
BEC C37  C37  C 0 1 Y N N 18.556 20.968 8.967  1.922  5.507  -2.689 C37  BEC 11 
BEC C38  C38  C 0 1 Y N N 17.834 22.106 8.491  1.521  4.725  -1.622 C38  BEC 12 
BEC C32  C32  C 0 1 N N N 15.653 23.423 8.223  -0.261 3.725  -0.177 C32  BEC 13 
BEC O31  O31  O 0 1 N N N 14.606 23.081 7.272  -0.463 2.383  -0.625 O31  BEC 14 
BEC C9   C9   C 0 1 N N R 15.082 22.670 5.944  -0.979 1.649  0.487  C9   BEC 15 
BEC C7   C7   C 0 1 N N R 13.990 23.020 4.936  -0.521 0.192  0.393  C7   BEC 16 
BEC C5   C5   C 0 1 N N R 13.566 24.458 4.997  1.004  0.142  0.277  C5   BEC 17 
BEC C4   C4   C 0 1 N N R 12.152 24.665 4.334  1.465  -1.316 0.241  C4   BEC 18 
BEC C2   C2   C 0 1 N N N 11.008 24.713 5.348  2.952  -1.366 0.003  C2   BEC 19 
BEC O3   O3   O 0 1 N N N 10.746 23.686 5.988  3.386  -1.855 -1.019 O3   BEC 20 
BEC N1   N1   N 0 1 N N N 10.337 25.862 5.489  3.800  -0.868 0.924  N1   BEC 21 
BEC O21  O21  O 0 1 N N N 11.896 23.586 3.356  0.790  -2.004 -0.813 O21  BEC 22 
BEC C22  C22  C 0 1 N N N 11.260 24.012 2.129  0.641  -3.361 -0.393 C22  BEC 23 
BEC O6   O6   O 0 1 N N N 14.629 25.194 4.331  1.589  0.800  1.403  O6   BEC 24 
BEC O8   O8   O 0 1 N N N 14.488 22.752 3.571  -0.933 -0.513 1.566  O8   BEC 25 
BEC C10  C10  C 0 1 N N N 15.254 21.191 5.851  -2.484 1.705  0.472  C10  BEC 26 
BEC O11  O11  O 0 1 N N N 14.273 20.503 6.126  -3.062 2.235  -0.453 O11  BEC 27 
BEC N12  N12  N 0 1 N N N 16.422 20.699 5.505  -3.189 1.166  1.486  N12  BEC 28 
BEC C51  C51  C 0 1 N N S 16.777 19.296 5.384  -4.653 1.220  1.471  C51  BEC 29 
BEC C52  C52  C 0 1 Y N N 16.726 18.850 3.936  -5.215 0.025  0.731  C52  BEC 30 
BEC C57  C57  C 0 1 Y N N 17.688 17.848 3.658  -6.284 -0.499 1.436  C57  BEC 31 
BEC C53  C53  C 0 1 Y N N 15.868 19.306 2.890  -4.823 -0.560 -0.460 C53  BEC 32 
BEC C54  C54  C 0 1 Y N N 15.994 18.744 1.581  -5.497 -1.663 -0.948 C54  BEC 33 
BEC C55  C55  C 0 1 Y N N 16.978 17.731 1.327  -6.566 -2.186 -0.245 C55  BEC 34 
BEC C59  C59  C 0 1 N N R 18.172 18.800 5.772  -5.208 1.106  2.907  C59  BEC 35 
BEC O60  O60  O 0 1 N N N 19.075 19.848 5.419  -4.301 0.389  3.746  O60  BEC 36 
BEC C56  C56  C 0 1 Y N N 17.837 17.272 2.364  -6.958 -1.604 0.945  C56  BEC 37 
BEC C58  C58  C 0 1 N N N 18.469 17.538 4.915  -6.513 0.310  2.695  C58  BEC 38 
BEC C41  C41  C 0 1 N N S 9.223  26.033 6.417  5.246  -0.917 0.692  C41  BEC 39 
BEC C42  C42  C 0 1 N N N 9.391  26.424 7.954  5.670  0.295  -0.139 C42  BEC 40 
BEC C43  C43  C 0 1 N N N 8.601  27.685 8.419  4.937  0.274  -1.482 C43  BEC 41 
BEC C44  C44  C 0 1 N N N 10.878 26.509 8.422  5.318  1.579  0.614  C44  BEC 42 
BEC C45  C45  C 0 1 N N N 8.284  26.976 5.673  5.968  -0.896 2.015  C45  BEC 43 
BEC O46  O46  O 0 1 N N N 8.746  28.003 5.126  5.337  -0.846 3.050  O46  BEC 44 
BEC N47  N47  N 0 1 N N N 6.959  26.604 5.674  7.315  -0.934 2.048  N47  BEC 45 
BEC C48  C48  C 0 1 N N N 6.016  27.465 4.986  8.017  -0.914 3.334  C48  BEC 46 
BEC H24  H24  H 0 1 N N N 9.799  26.224 1.435  1.920  -4.694 -2.364 H24  BEC 47 
BEC H25  H25  H 0 1 N N N 7.336  26.583 1.674  0.924  -6.014 -4.189 H25  BEC 48 
BEC H26  H26  H 0 1 N N N 5.892  24.778 2.643  -1.523 -6.231 -4.358 H26  BEC 49 
BEC H27  H27  H 0 1 N N N 6.917  22.613 3.376  -2.974 -5.128 -2.702 H27  BEC 50 
BEC H28  H28  H 0 1 N N N 9.388  22.261 3.132  -1.978 -3.812 -0.875 H28  BEC 51 
BEC H34  H34  H 0 1 N N N 14.696 21.264 9.673  -1.818 5.119  -1.888 H34  BEC 52 
BEC H35  H35  H 0 1 N N N 15.983 19.269 10.504 -1.104 6.518  -3.784 H35  BEC 53 
BEC H36  H36  H 0 1 N N N 18.437 19.090 10.046 1.292  6.766  -4.298 H36  BEC 54 
BEC H37  H37  H 0 1 N N N 19.615 20.884 8.775  2.973  5.616  -2.915 H37  BEC 55 
BEC H38  H38  H 0 1 N N N 18.346 22.879 7.938  2.259  4.220  -1.016 H38  BEC 56 
BEC H321 1H32 H 0 0 N N N 16.371 24.065 7.692  -1.193 4.115  0.232  H321 BEC 57 
BEC H322 2H32 H 0 0 N N N 15.181 23.922 9.082  0.509  3.738  0.595  H322 BEC 58 
BEC H9   H9   H 0 1 N N N 16.043 23.172 5.756  -0.608 2.087  1.414  H9   BEC 59 
BEC H7   H7   H 0 1 N N N 13.118 22.399 5.189  -0.968 -0.273 -0.486 H7   BEC 60 
BEC H5   H5   H 0 1 N N N 13.436 24.818 6.028  1.315  0.645  -0.639 H5   BEC 61 
BEC H4   H4   H 0 1 N N N 12.180 25.645 3.835  1.234  -1.794 1.193  H4   BEC 62 
BEC HN1  HN1  H 0 1 N N N 10.613 26.644 4.930  3.453  -0.477 1.742  HN1  BEC 63 
BEC H221 1H22 H 0 0 N N N 11.703 24.980 1.853  1.618  -3.772 -0.138 H221 BEC 64 
BEC H222 2H22 H 0 0 N N N 11.428 23.235 1.369  -0.009 -3.401 0.482  H222 BEC 65 
BEC HO6  HO6  H 0 1 N N N 14.385 25.354 3.427  1.289  0.326  2.190  HO6  BEC 66 
BEC HO8  HO8  H 0 1 N N N 13.754 22.694 2.971  -0.517 -0.071 2.319  HO8  BEC 67 
BEC H12  H12  H 0 1 N N N 17.144 21.361 5.303  -2.727 0.742  2.226  H12  BEC 68 
BEC H51  H51  H 0 1 N N N 16.044 18.894 6.099  -4.992 2.146  1.007  H51  BEC 69 
BEC H53  H53  H 0 1 N N N 15.130 20.069 3.086  -3.988 -0.152 -1.010 H53  BEC 70 
BEC H54  H54  H 0 1 N N N 15.349 19.082 0.784  -5.188 -2.116 -1.879 H54  BEC 71 
BEC H55  H55  H 0 1 N N N 17.068 17.312 0.336  -7.093 -3.048 -0.625 H55  BEC 72 
BEC H59  H59  H 0 1 N N N 18.261 18.550 6.840  -5.419 2.093  3.320  H59  BEC 73 
BEC H60  H60  H 0 1 N N N 19.276 20.367 6.189  -4.704 0.352  4.625  H60  BEC 74 
BEC H56  H56  H 0 1 N N N 18.579 16.510 2.176  -7.794 -2.013 1.494  H56  BEC 75 
BEC H581 1H58 H 0 0 N N N 19.540 17.353 4.744  -6.694 -0.352 3.542  H581 BEC 76 
BEC H582 2H58 H 0 0 N N N 18.128 16.612 5.402  -7.354 0.991  2.560  H582 BEC 77 
BEC H41  H41  H 0 1 N N N 8.878  25.012 6.636  5.497  -1.832 0.156  H41  BEC 78 
BEC H42  H42  H 0 1 N N N 8.920  25.568 8.460  6.746  0.259  -0.312 H42  BEC 79 
BEC H431 1H43 H 0 0 N N N 7.641  27.734 7.884  5.239  1.138  -2.075 H431 BEC 80 
BEC H432 2H43 H 0 0 N N N 9.190  28.588 8.199  5.188  -0.641 -2.019 H432 BEC 81 
BEC H433 3H43 H 0 0 N N N 8.415  27.623 9.501  3.861  0.311  -1.309 H433 BEC 82 
BEC H441 1H44 H 0 0 N N N 11.118 25.632 9.041  5.840  1.594  1.571  H441 BEC 83 
BEC H442 2H44 H 0 0 N N N 11.025 27.426 9.012  5.620  2.443  0.022  H442 BEC 84 
BEC H443 3H44 H 0 0 N N N 11.539 26.529 7.543  4.242  1.616  0.787  H443 BEC 85 
BEC H47  H47  H 0 1 N N N 6.657  25.769 6.133  7.819  -0.975 1.221  H47  BEC 86 
BEC H481 1H48 H 0 0 N N N 5.653  26.960 4.079  7.766  0.001  3.871  H481 BEC 87 
BEC H482 2H48 H 0 0 N N N 6.514  28.405 4.707  7.714  -1.778 3.926  H482 BEC 88 
BEC H483 3H48 H 0 0 N N N 5.166  27.683 5.649  9.092  -0.951 3.161  H483 BEC 89 
# 
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 
BEC C23 C24  DOUB Y N 1  
BEC C23 C28  SING Y N 2  
BEC C23 C22  SING N N 3  
BEC C24 C25  SING Y N 4  
BEC C24 H24  SING N N 5  
BEC C25 C26  DOUB Y N 6  
BEC C25 H25  SING N N 7  
BEC C26 C27  SING Y N 8  
BEC C26 H26  SING N N 9  
BEC C27 C28  DOUB Y N 10 
BEC C27 H27  SING N N 11 
BEC C28 H28  SING N N 12 
BEC C33 C34  DOUB Y N 13 
BEC C33 C38  SING Y N 14 
BEC C33 C32  SING N N 15 
BEC C34 C35  SING Y N 16 
BEC C34 H34  SING N N 17 
BEC C35 C36  DOUB Y N 18 
BEC C35 H35  SING N N 19 
BEC C36 C37  SING Y N 20 
BEC C36 H36  SING N N 21 
BEC C37 C38  DOUB Y N 22 
BEC C37 H37  SING N N 23 
BEC C38 H38  SING N N 24 
BEC C32 O31  SING N N 25 
BEC C32 H321 SING N N 26 
BEC C32 H322 SING N N 27 
BEC O31 C9   SING N N 28 
BEC C9  C7   SING N N 29 
BEC C9  C10  SING N N 30 
BEC C9  H9   SING N N 31 
BEC C7  C5   SING N N 32 
BEC C7  O8   SING N N 33 
BEC C7  H7   SING N N 34 
BEC C5  C4   SING N N 35 
BEC C5  O6   SING N N 36 
BEC C5  H5   SING N N 37 
BEC C4  C2   SING N N 38 
BEC C4  O21  SING N N 39 
BEC C4  H4   SING N N 40 
BEC C2  O3   DOUB N N 41 
BEC C2  N1   SING N N 42 
BEC N1  C41  SING N N 43 
BEC N1  HN1  SING N N 44 
BEC O21 C22  SING N N 45 
BEC C22 H221 SING N N 46 
BEC C22 H222 SING N N 47 
BEC O6  HO6  SING N N 48 
BEC O8  HO8  SING N N 49 
BEC C10 O11  DOUB N N 50 
BEC C10 N12  SING N N 51 
BEC N12 C51  SING N N 52 
BEC N12 H12  SING N N 53 
BEC C51 C52  SING N N 54 
BEC C51 C59  SING N N 55 
BEC C51 H51  SING N N 56 
BEC C52 C57  DOUB Y N 57 
BEC C52 C53  SING Y N 58 
BEC C57 C56  SING Y N 59 
BEC C57 C58  SING N N 60 
BEC C53 C54  DOUB Y N 61 
BEC C53 H53  SING N N 62 
BEC C54 C55  SING Y N 63 
BEC C54 H54  SING N N 64 
BEC C55 C56  DOUB Y N 65 
BEC C55 H55  SING N N 66 
BEC C59 O60  SING N N 67 
BEC C59 C58  SING N N 68 
BEC C59 H59  SING N N 69 
BEC O60 H60  SING N N 70 
BEC C56 H56  SING N N 71 
BEC C58 H581 SING N N 72 
BEC C58 H582 SING N N 73 
BEC C41 C42  SING N N 74 
BEC C41 C45  SING N N 75 
BEC C41 H41  SING N N 76 
BEC C42 C43  SING N N 77 
BEC C42 C44  SING N N 78 
BEC C42 H42  SING N N 79 
BEC C43 H431 SING N N 80 
BEC C43 H432 SING N N 81 
BEC C43 H433 SING N N 82 
BEC C44 H441 SING N N 83 
BEC C44 H442 SING N N 84 
BEC C44 H443 SING N N 85 
BEC C45 O46  DOUB N N 86 
BEC C45 N47  SING N N 87 
BEC N47 C48  SING N N 88 
BEC N47 H47  SING N N 89 
BEC C48 H481 SING N N 90 
BEC C48 H482 SING N N 91 
BEC C48 H483 SING N N 92 
# 
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 
BEC SMILES           ACDLabs              10.04 O=C(NC)C(NC(=O)C(OCc1ccccc1)C(O)C(O)C(OCc2ccccc2)C(=O)NC4c3ccccc3CC4O)C(C)C 
BEC InChI            InChI                1.02b 
;InChI=1/C35H43N3O8/c1-21(2)27(33(42)36-3)37-34(43)31(45-19-22-12-6-4-7-13-22)29(40)30(41)32(46-20-23-14-8-5-9-15-23)35(44)38-28-25-17-11-10-16-24(25)18-26(28)39/h4-17,21,26-32,39-41H,18-20H2,1-3H3,(H,36,42)(H,37,43)(H,38,44)/t26-,27+,28+,29-,30-,31-,32-/m1/s1/f/h36-38H
;
BEC InChIKey         InChI                1.02b VZNNJZGVQVNHCM-DLQXMUDFDD 
BEC SMILES_CANONICAL CACTVS               3.341 CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc2ccccc2)C(=O)N[C@@H]3[C@H](O)Cc4ccccc34)C(C)C 
BEC SMILES           CACTVS               3.341 CNC(=O)[CH](NC(=O)[CH](OCc1ccccc1)[CH](O)[CH](O)[CH](OCc2ccccc2)C(=O)N[CH]3[CH](O)Cc4ccccc34)C(C)C 
BEC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)[C@@H](C(=O)NC)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@H]1c2ccccc2C[C@H]1O)OCc3ccccc3)O)O)OCc4ccccc4 
BEC SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)C(C(=O)NC)NC(=O)C(C(C(C(C(=O)NC1c2ccccc2CC1O)OCc3ccccc3)O)O)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 
BEC "SYSTEMATIC NAME" ACDLabs              10.04 
;(2R,3R,4R,5R)-2,5-bis(benzyloxy)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(1S)-2-methyl-1-(methylcarbamoyl)propyl]hexanediamide (non-preferred name)
;
BEC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R,4R,5R)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(2S)-3-methyl-1-methylamino-1-oxo-butan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide"             
# 
