data_BEG
# 
_chem_comp.id                                    BEG 
_chem_comp.name                                  "2,5-DIBENZYLOXY-3-HYDROXY-HEXANEDIOIC ACID BIS-[(2-HYDROXY-INDAN-1-YL)-AMIDE]" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C38 H40 N2 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "INHIBITOR BEA425" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-10-05 
_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                        636.733 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BEG 
_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        1D4I 
_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 
BEG C01  C01  C 0 1 Y N N 9.764  24.084 2.234  0.511  -4.264 1.382  C01  BEG 1  
BEG C02  C02  C 0 1 Y N N 9.044  25.251 1.867  -0.384 -4.971 2.164  C02  BEG 2  
BEG C03  C03  C 0 1 Y N N 7.641  25.363 2.003  0.067  -5.679 3.262  C03  BEG 3  
BEG C04  C04  C 0 1 Y N N 6.904  24.272 2.523  1.412  -5.681 3.579  C04  BEG 4  
BEG C05  C05  C 0 1 Y N N 7.585  23.088 2.893  2.307  -4.975 2.797  C05  BEG 5  
BEG C06  C06  C 0 1 Y N N 8.994  22.996 2.747  1.857  -4.270 1.696  C06  BEG 6  
BEG C07  C07  C 0 1 Y N N 16.298 22.149 8.773  -1.105 3.508  2.064  C07  BEG 7  
BEG C08  C08  C 0 1 Y N N 15.570 21.130 9.459  -0.657 4.688  2.626  C08  BEG 8  
BEG C09  C09  C 0 1 Y N N 16.175 19.934 9.922  -1.233 5.162  3.790  C09  BEG 9  
BEG C10  C10  C 0 1 Y N N 17.561 19.729 9.711  -2.259 4.456  4.390  C10  BEG 10 
BEG C11  C11  C 0 1 Y N N 18.315 20.725 9.045  -2.708 3.276  3.827  C11  BEG 11 
BEG C12  C12  C 0 1 Y N N 17.690 21.914 8.586  -2.134 2.804  2.661  C12  BEG 12 
BEG C13  C13  C 0 1 N N N 15.560 23.358 8.195  -0.477 2.991  0.795  C13  BEG 13 
BEG O14  O14  O 0 1 N N N 14.526 23.015 7.272  0.623  2.138  1.121  O14  BEG 14 
BEG C23  C23  C 0 1 N N N 11.287 24.077 2.148  0.019  -3.493 0.185  C23  BEG 15 
BEG O22  O22  O 0 1 N N N 11.920 23.554 3.313  -0.318 -2.162 0.582  O22  BEG 16 
BEG C15  C15  C 0 1 N N R 15.031 22.699 5.968  1.196  1.712  -0.116 C15  BEG 17 
BEG C16  C16  C 0 1 N N N 13.991 23.019 4.924  0.926  0.219  -0.315 C16  BEG 18 
BEG C17  C17  C 0 1 N N R 13.502 24.425 5.006  -0.577 -0.010 -0.488 C17  BEG 19 
BEG O24  O24  O 0 1 N N N 14.483 25.178 4.305  -1.020 0.625  -1.689 O24  BEG 20 
BEG C18  C18  C 0 1 N N R 12.117 24.538 4.353  -0.858 -1.511 -0.571 C18  BEG 21 
BEG C19  C19  C 0 1 N N N 10.944 24.485 5.324  -2.346 -1.741 -0.625 C19  BEG 22 
BEG O20  O20  O 0 1 N N N 10.696 23.492 6.004  -2.904 -2.319 0.283  O20  BEG 23 
BEG N21  N21  N 0 1 N N N 10.140 25.606 5.373  -3.057 -1.305 -1.684 N21  BEG 24 
BEG C25  C25  C 0 1 N N N 15.140 21.202 5.836  2.683  1.955  -0.091 C25  BEG 25 
BEG O26  O26  O 0 1 N N N 14.193 20.464 6.087  3.214  2.360  0.921  O26  BEG 26 
BEG N27  N27  N 0 1 N N N 16.358 20.692 5.436  3.422  1.722  -1.194 N27  BEG 27 
BEG C28  C28  C 0 1 N N S 16.620 19.277 5.261  4.868  1.958  -1.170 C28  BEG 28 
BEG C29  C29  C 0 1 Y N N 16.571 18.847 3.820  5.594  0.722  -0.684 C29  BEG 29 
BEG C30  C30  C 0 1 Y N N 17.534 17.849 3.551  6.701  0.489  -1.482 C30  BEG 30 
BEG C31  C31  C 0 1 Y N N 15.732 19.314 2.777  5.310  -0.133 0.366  C31  BEG 31 
BEG C32  C32  C 0 1 Y N N 15.863 18.764 1.468  6.128  -1.215 0.623  C32  BEG 32 
BEG C33  C33  C 0 1 Y N N 16.833 17.755 1.212  7.235  -1.448 -0.172 C33  BEG 33 
BEG C34  C34  C 0 1 N N R 18.018 18.781 5.673  5.394  2.203  -2.600 C34  BEG 34 
BEG O35  O35  O 0 1 N N N 18.937 19.823 5.379  4.562  1.557  -3.565 O35  BEG 35 
BEG C36  C36  C 0 1 Y N N 17.679 17.289 2.256  7.520  -0.597 -1.222 C36  BEG 36 
BEG C37  C37  C 0 1 N N N 18.309 17.538 4.794  6.794  1.554  -2.553 C37  BEG 37 
BEG C38  C38  C 0 1 N N S 8.968  25.778 6.216  -4.504 -1.528 -1.737 C38  BEG 38 
BEG C39  C39  C 0 1 Y N N 9.256  26.507 7.503  -5.236 -0.395 -1.052 C39  BEG 39 
BEG C40  C40  C 0 1 Y N N 8.181  27.361 7.860  -6.322 -0.010 -1.819 C40  BEG 40 
BEG C41  C41  C 0 1 Y N N 10.408 26.446 8.332  -4.974 0.252  0.143  C41  BEG 41 
BEG C42  C42  C 0 1 Y N N 10.467 27.240 9.518  -5.793 1.277  0.574  C42  BEG 42 
BEG C43  C43  C 0 1 Y N N 9.377  28.089 9.863  -6.879 1.661  -0.191 C43  BEG 43 
BEG C44  C44  C 0 1 N N R 7.849  26.663 5.625  -4.996 -1.504 -3.200 C44  BEG 44 
BEG O45  O45  O 0 1 N N N 8.482  27.684 4.868  -4.137 -0.700 -4.012 O45  BEG 45 
BEG C46  C46  C 0 1 Y N N 8.224  28.156 9.035  -7.142 1.018  -1.385 C46  BEG 46 
BEG C47  C47  C 0 1 N N N 7.093  27.273 6.832  -6.393 -0.861 -3.069 C47  BEG 47 
BEG H021 1H02 H 0 0 N N N 9.592  26.091 1.466  -1.435 -4.970 1.917  H021 BEG 48 
BEG H031 1H03 H 0 0 N N N 7.136  26.273 1.713  -0.632 -6.231 3.873  H031 BEG 49 
BEG H041 1H04 H 0 0 N N N 5.832  24.343 2.636  1.764  -6.233 4.437  H041 BEG 50 
BEG H051 1H05 H 0 0 N N N 7.030  22.250 3.288  3.358  -4.976 3.044  H051 BEG 51 
BEG H061 1H06 H 0 0 N N N 9.495  22.082 3.030  2.556  -3.719 1.085  H061 BEG 52 
BEG H081 1H08 H 0 0 N N N 14.514 21.276 9.633  0.144  5.239  2.157  H081 BEG 53 
BEG H091 1H09 H 0 0 N N N 15.585 19.186 10.431 -0.882 6.084  4.230  H091 BEG 54 
BEG H101 1H10 H 0 0 N N N 18.037 18.823 10.055 -2.709 4.826  5.300  H101 BEG 55 
BEG H111 1H11 H 0 0 N N N 19.373 20.579 8.885  -3.509 2.724  4.297  H111 BEG 56 
BEG H121 1H12 H 0 0 N N N 18.286 22.660 8.082  -2.485 1.883  2.221  H121 BEG 57 
BEG H131 1H13 H 0 0 N N N 16.301 23.955 7.643  -0.121 3.830  0.198  H131 BEG 58 
BEG H132 2H13 H 0 0 N N N 15.103 23.909 9.030  -1.217 2.428  0.226  H132 BEG 59 
BEG H231 1H23 H 0 0 N N N 11.612 25.123 2.042  -0.863 -3.983 -0.227 H231 BEG 60 
BEG H232 2H23 H 0 0 N N N 11.579 23.453 1.290  0.803  -3.459 -0.572 H232 BEG 61 
BEG H151 1H15 H 0 0 N N N 15.977 23.246 5.842  0.749  2.274  -0.936 H151 BEG 62 
BEG H161 1H16 H 0 0 N N N 13.130 22.357 5.098  1.280  -0.333 0.555  H161 BEG 63 
BEG H162 2H16 H 0 0 N N N 14.438 22.865 3.931  1.451  -0.130 -1.205 H162 BEG 64 
BEG H171 1H17 H 0 0 N N N 13.379 24.785 6.038  -1.108 0.413  0.365  H171 BEG 65 
BEG H241 1H24 H 0 0 N N N 14.181 25.346 3.420  -0.526 0.223  -2.416 H241 BEG 66 
BEG H181 1H18 H 0 0 N N N 12.122 25.547 3.915  -0.394 -1.919 -1.469 H181 BEG 67 
BEG H211 1H21 H 0 0 N N N 10.386 26.369 4.775  -2.611 -0.843 -2.411 H211 BEG 68 
BEG H271 1H27 H 0 0 N N N 17.102 21.335 5.257  2.997  1.398  -2.003 H271 BEG 69 
BEG H281 1H28 H 0 0 N N N 15.833 18.860 5.906  5.101  2.810  -0.530 H281 BEG 70 
BEG H311 1H31 H 0 0 N N N 14.998 20.082 2.973  4.446  0.048  0.987  H311 BEG 71 
BEG H321 1H32 H 0 0 N N N 15.225 19.114 0.670  5.903  -1.880 1.444  H321 BEG 72 
BEG H331 1H33 H 0 0 N N N 16.927 17.341 0.219  7.876  -2.294 0.027  H331 BEG 73 
BEG H341 1H34 H 0 0 N N N 18.093 18.521 6.739  5.469  3.271  -2.808 H341 BEG 74 
BEG H351 1H35 H 0 0 N N N 19.142 20.299 6.175  4.942  1.747  -4.434 H351 BEG 75 
BEG H361 1H36 H 0 0 N N N 18.417 16.524 2.066  8.385  -0.779 -1.843 H361 BEG 76 
BEG H371 1H37 H 0 0 N N N 19.380 17.366 4.614  7.033  1.102  -3.516 H371 BEG 77 
BEG H372 2H37 H 0 0 N N N 17.969 16.606 5.270  7.546  2.296  -2.285 H372 BEG 78 
BEG H381 1H38 H 0 0 N N N 8.663  24.728 6.337  -4.756 -2.480 -1.269 H381 BEG 79 
BEG H411 1H41 H 0 0 N N N 11.234 25.803 8.067  -4.126 -0.047 0.741  H411 BEG 80 
BEG H421 1H42 H 0 0 N N N 11.339 27.196 10.154 -5.585 1.779  1.507  H421 BEG 81 
BEG H431 1H43 H 0 0 N N N 9.427  28.687 10.761 -7.520 2.462  0.144  H431 BEG 82 
BEG H441 1H44 H 0 0 N N N 7.150  26.110 4.981  -5.071 -2.515 -3.601 H441 BEG 83 
BEG H451 1H45 H 0 0 N N N 8.623  28.445 5.418  -4.496 -0.726 -4.909 H451 BEG 84 
BEG H461 1H46 H 0 0 N N N 7.396  28.799 9.295  -7.990 1.318  -1.982 H461 BEG 85 
BEG H471 1H47 H 0 0 N N N 6.612  28.237 6.612  -6.606 -0.239 -3.938 H471 BEG 86 
BEG H472 2H47 H 0 0 N N N 6.260  26.636 7.164  -7.155 -1.632 -2.958 H472 BEG 87 
# 
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 
BEG C01 C02  DOUB Y N 1  
BEG C01 C06  SING Y N 2  
BEG C01 C23  SING N N 3  
BEG C02 C03  SING Y N 4  
BEG C02 H021 SING N N 5  
BEG C03 C04  DOUB Y N 6  
BEG C03 H031 SING N N 7  
BEG C04 C05  SING Y N 8  
BEG C04 H041 SING N N 9  
BEG C05 C06  DOUB Y N 10 
BEG C05 H051 SING N N 11 
BEG C06 H061 SING N N 12 
BEG C07 C08  DOUB Y N 13 
BEG C07 C12  SING Y N 14 
BEG C07 C13  SING N N 15 
BEG C08 C09  SING Y N 16 
BEG C08 H081 SING N N 17 
BEG C09 C10  DOUB Y N 18 
BEG C09 H091 SING N N 19 
BEG C10 C11  SING Y N 20 
BEG C10 H101 SING N N 21 
BEG C11 C12  DOUB Y N 22 
BEG C11 H111 SING N N 23 
BEG C12 H121 SING N N 24 
BEG C13 O14  SING N N 25 
BEG C13 H131 SING N N 26 
BEG C13 H132 SING N N 27 
BEG O14 C15  SING N N 28 
BEG C23 O22  SING N N 29 
BEG C23 H231 SING N N 30 
BEG C23 H232 SING N N 31 
BEG O22 C18  SING N N 32 
BEG C15 C16  SING N N 33 
BEG C15 C25  SING N N 34 
BEG C15 H151 SING N N 35 
BEG C16 C17  SING N N 36 
BEG C16 H161 SING N N 37 
BEG C16 H162 SING N N 38 
BEG C17 O24  SING N N 39 
BEG C17 C18  SING N N 40 
BEG C17 H171 SING N N 41 
BEG O24 H241 SING N N 42 
BEG C18 C19  SING N N 43 
BEG C18 H181 SING N N 44 
BEG C19 O20  DOUB N N 45 
BEG C19 N21  SING N N 46 
BEG N21 C38  SING N N 47 
BEG N21 H211 SING N N 48 
BEG C25 O26  DOUB N N 49 
BEG C25 N27  SING N N 50 
BEG N27 C28  SING N N 51 
BEG N27 H271 SING N N 52 
BEG C28 C29  SING N N 53 
BEG C28 C34  SING N N 54 
BEG C28 H281 SING N N 55 
BEG C29 C30  DOUB Y N 56 
BEG C29 C31  SING Y N 57 
BEG C30 C36  SING Y N 58 
BEG C30 C37  SING N N 59 
BEG C31 C32  DOUB Y N 60 
BEG C31 H311 SING N N 61 
BEG C32 C33  SING Y N 62 
BEG C32 H321 SING N N 63 
BEG C33 C36  DOUB Y N 64 
BEG C33 H331 SING N N 65 
BEG C34 O35  SING N N 66 
BEG C34 C37  SING N N 67 
BEG C34 H341 SING N N 68 
BEG O35 H351 SING N N 69 
BEG C36 H361 SING N N 70 
BEG C37 H371 SING N N 71 
BEG C37 H372 SING N N 72 
BEG C38 C39  SING N N 73 
BEG C38 C44  SING N N 74 
BEG C38 H381 SING N N 75 
BEG C39 C40  DOUB Y N 76 
BEG C39 C41  SING Y N 77 
BEG C40 C46  SING Y N 78 
BEG C40 C47  SING N N 79 
BEG C41 C42  DOUB Y N 80 
BEG C41 H411 SING N N 81 
BEG C42 C43  SING Y N 82 
BEG C42 H421 SING N N 83 
BEG C43 C46  DOUB Y N 84 
BEG C43 H431 SING N N 85 
BEG C44 O45  SING N N 86 
BEG C44 C47  SING N N 87 
BEG C44 H441 SING N N 88 
BEG O45 H451 SING N N 89 
BEG C46 H461 SING N N 90 
BEG C47 H471 SING N N 91 
BEG C47 H472 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 
BEG SMILES           ACDLabs              10.04 O=C(NC2c1ccccc1CC2O)C(OCc3ccccc3)CC(O)C(OCc4ccccc4)C(=O)NC6c5ccccc5CC6O 
BEG InChI            InChI                1.02b 
;InChI=1/C38H40N2O7/c41-30-19-26-15-7-9-17-28(26)34(30)39-37(44)33(46-22-24-11-3-1-4-12-24)21-32(43)36(47-23-25-13-5-2-6-14-25)38(45)40-35-29-18-10-8-16-27(29)20-31(35)42/h1-18,30-36,41-43H,19-23H2,(H,39,44)(H,40,45)/t30-,31-,32-,33-,34+,35+,36-/m1/s1/f/h39-40H
;
BEG InChIKey         InChI                1.02b AHAVBKNGKPWROK-NQTWUVFEDK 
BEG SMILES_CANONICAL CACTVS               3.341 O[C@H](C[C@@H](OCc1ccccc1)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)[C@@H](OCc4ccccc4)C(=O)N[C@@H]5[C@H](O)Cc6ccccc56 
BEG SMILES           CACTVS               3.341 O[CH](C[CH](OCc1ccccc1)C(=O)N[CH]2[CH](O)Cc3ccccc23)[CH](OCc4ccccc4)C(=O)N[CH]5[CH](O)Cc6ccccc56 
BEG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CO[C@H](C[C@H]([C@H](C(=O)N[C@H]2c3ccccc3C[C@H]2O)OCc4ccccc4)O)C(=O)N[C@H]5c6ccccc6C[C@H]5O 
BEG SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)COC(CC(C(C(=O)NC2c3ccccc3CC2O)OCc4ccccc4)O)C(=O)NC5c6ccccc6CC5O 
# 
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 
BEG "SYSTEMATIC NAME" ACDLabs              10.04 
;(2R,3R,5R)-2,5-bis(benzyloxy)-3-hydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]hexanediamide (non-preferred name)
;
BEG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R,5R)-3-hydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,5-bis(phenylmethoxy)hexanediamide"                  
# 
