data_BLL
# 
_chem_comp.id                                    BLL 
_chem_comp.name                                  "(2R,3R,4R,5R)-3,4-DIHYDROXY-N,N'-BIS[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]-2,5-BIS(2-PHENYLETHYL)HEXANEDIAMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C40 H44 N2 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-11-02 
_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                        648.787 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BLL 
_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        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
BLL C01  C01  C 0 1 Y N N 9.174  24.245 2.020  2.404  -2.856 3.445  C01  BLL 1  
BLL C02  C02  C 0 1 Y N N 8.470  25.467 1.662  3.508  -2.356 4.109  C02  BLL 2  
BLL C03  C03  C 0 1 Y N N 7.043  25.656 1.903  4.651  -3.126 4.227  C03  BLL 3  
BLL C04  C04  C 0 1 Y N N 6.275  24.589 2.532  4.689  -4.395 3.680  C04  BLL 4  
BLL C05  C05  C 0 1 Y N N 6.940  23.346 2.909  3.584  -4.895 3.017  C05  BLL 5  
BLL C06  C06  C 0 1 Y N N 8.368  23.177 2.656  2.440  -4.128 2.903  C06  BLL 6  
BLL C07  C07  C 0 1 Y N N 16.731 21.872 9.108  2.427  2.865  -3.395 C07  BLL 7  
BLL C08  C08  C 0 1 Y N N 15.690 21.083 9.812  3.540  2.412  -4.078 C08  BLL 8  
BLL C09  C09  C 0 1 Y N N 16.003 19.757 10.337 4.670  3.205  -4.160 C09  BLL 9  
BLL C10  C10  C 0 1 Y N N 17.339 19.201 10.174 4.686  4.449  -3.559 C10  BLL 10 
BLL C11  C11  C 0 1 Y N N 18.371 19.966 9.486  3.573  4.902  -2.876 C11  BLL 11 
BLL C12  C12  C 0 1 Y N N 18.070 21.289 8.956  2.441  4.112  -2.798 C12  BLL 12 
BLL C13  C13  C 0 1 N N N 16.442 23.278 8.528  1.195  2.001  -3.306 C13  BLL 13 
BLL C14  C14  C 0 1 N N N 15.190 23.444 7.748  1.282  1.115  -2.061 C14  BLL 14 
BLL C15  C15  C 0 1 N N R 15.250 23.044 6.327  -0.020 0.328  -1.903 C15  BLL 15 
BLL C16  C16  C 0 1 N N R 14.188 23.743 5.382  0.033  -0.493 -0.614 C16  BLL 16 
BLL C17  C17  C 0 1 N N R 13.413 23.004 4.335  0.015  0.448  0.591  C17  BLL 17 
BLL C18  C18  C 0 1 N N R 12.153 23.836 3.811  -0.054 -0.374 1.879  C18  BLL 18 
BLL C19  C19  C 0 1 N N N 11.063 23.887 4.912  -0.211 0.551  3.059  C19  BLL 19 
BLL O20  O20  O 0 1 N N N 10.772 22.952 5.655  0.098  1.719  2.958  O20  BLL 20 
BLL N21  N21  N 0 1 N N N 10.419 25.083 4.960  -0.694 0.080  4.225  N21  BLL 21 
BLL C22  C22  C 0 1 N N N 11.515 23.261 2.578  1.233  -1.186 2.036  C22  BLL 22 
BLL C23  C23  C 0 1 N N N 10.690 24.147 1.726  1.158  -2.018 3.318  C23  BLL 23 
BLL O24  O24  O 0 1 N N N 14.343 22.647 3.303  1.204  1.241  0.596  O24  BLL 24 
BLL O25  O25  O 0 1 N N N 14.772 24.926 4.731  1.233  -1.269 -0.593 O25  BLL 25 
BLL C26  C26  C 0 1 N N N 15.219 21.544 6.120  -0.194 -0.595 -3.081 C26  BLL 26 
BLL O27  O27  O 0 1 N N N 14.195 20.922 6.441  0.055  -1.776 -2.967 O27  BLL 27 
BLL N28  N28  N 0 1 N N N 16.351 20.954 5.622  -0.628 -0.109 -4.261 N28  BLL 28 
BLL C29  C29  C 0 1 N N S 16.532 19.538 5.390  -0.745 -0.996 -5.420 C29  BLL 29 
BLL C30  C30  C 0 1 Y N N 16.425 19.131 3.934  -2.140 -1.592 -5.490 C30  BLL 30 
BLL C31  C31  C 0 1 Y N N 17.363 18.054 3.647  -2.602 -1.551 -6.792 C31  BLL 31 
BLL C32  C32  C 0 1 Y N N 15.564 19.644 2.864  -2.937 -2.126 -4.491 C32  BLL 32 
BLL C33  C33  C 0 1 Y N N 15.661 19.067 1.521  -4.192 -2.618 -4.793 C33  BLL 33 
BLL C34  C34  C 0 1 Y N N 16.612 17.989 1.260  -4.655 -2.577 -6.095 C34  BLL 34 
BLL C35  C35  C 0 1 N N R 17.901 18.942 5.764  -0.589 -0.196 -6.731 C35  BLL 35 
BLL O36  O36  O 0 1 N N N 18.920 19.928 5.575  -0.988 1.163  -6.546 O36  BLL 36 
BLL C37  C37  C 0 1 Y N N 17.469 17.474 2.318  -3.861 -2.045 -7.092 C37  BLL 37 
BLL C38  C38  C 0 1 N N N 18.131 17.694 4.884  -1.555 -0.926 -7.688 C38  BLL 38 
BLL C39  C39  C 0 1 N N S 9.335  25.557 5.786  -0.785 0.964  5.390  C39  BLL 39 
BLL C40  C40  C 0 1 Y N N 9.590  26.232 7.117  -2.154 1.608  5.455  C40  BLL 40 
BLL C41  C41  C 0 1 Y N N 8.553  27.137 7.593  -2.625 1.570  6.756  C41  BLL 41 
BLL C42  C42  C 0 1 Y N N 10.806 26.017 7.921  -2.928 2.176  4.459  C42  BLL 42 
BLL C43  C43  C 0 1 Y N N 10.947 26.726 9.193  -4.166 2.709  4.758  C43  BLL 43 
BLL C44  C44  C 0 1 Y N N 9.894  27.635 9.661  -4.636 2.674  6.058  C44  BLL 44 
BLL C45  C45  C 0 1 Y N N 8.686  27.847 8.862  -3.866 2.106  7.054  C45  BLL 45 
BLL C46  C46  C 0 1 N N R 8.168  26.694 5.580  -0.659 0.146  6.693  C46  BLL 46 
BLL O47  O47  O 0 1 N N N 8.612  27.394 4.888  -1.100 -1.197 6.495  O47  BLL 47 
BLL C48  C48  C 0 1 N N N 7.616  27.180 6.772  -1.603 0.902  7.652  C48  BLL 48 
BLL H02  H02  H 0 1 N N N 9.039  26.285 1.189  3.478  -1.365 4.536  H02  BLL 49 
BLL H03  H03  H 0 1 N N N 6.550  26.599 1.612  5.514  -2.735 4.745  H03  BLL 50 
BLL H04  H04  H 0 1 N N N 5.196  24.720 2.722  5.582  -4.995 3.771  H04  BLL 51 
BLL H05  H05  H 0 1 N N N 6.364  22.535 3.385  3.614  -5.886 2.589  H05  BLL 52 
BLL H06  H06  H 0 1 N N N 8.858  22.232 2.945  1.577  -4.518 2.385  H06  BLL 53 
BLL H08  H08  H 0 1 N N N 14.677 21.500 9.939  3.527  1.440  -4.547 H08  BLL 54 
BLL H09  H09  H 0 1 N N N 15.225 19.175 10.859 5.540  2.851  -4.693 H09  BLL 55 
BLL H10  H10  H 0 1 N N N 17.570 18.199 10.572 5.569  5.068  -3.622 H10  BLL 56 
BLL H11  H11  H 0 1 N N N 19.382 19.542 9.366  3.585  5.874  -2.406 H11  BLL 57 
BLL H12  H12  H 0 1 N N N 18.857 21.859 8.434  1.571  4.465  -2.265 H12  BLL 58 
BLL H131 1H13 H 0 0 N N N 17.310 23.611 7.912  1.126  1.373  -4.194 H131 BLL 59 
BLL H132 2H13 H 0 0 N N N 16.470 24.031 9.350  0.311  2.635  -3.239 H132 BLL 60 
BLL H141 1H14 H 0 0 N N N 14.832 24.497 7.829  1.439  1.739  -1.181 H141 BLL 61 
BLL H142 2H14 H 0 0 N N N 14.355 22.908 8.256  2.116  0.421  -2.167 H142 BLL 62 
BLL H15  H15  H 0 1 N N N 16.248 23.379 5.960  -0.860 1.021  -1.858 H15  BLL 63 
BLL H16  H16  H 0 1 N N N 13.415 24.151 6.074  -0.829 -1.157 -0.570 H16  BLL 64 
BLL H17  H17  H 0 1 N N N 13.033 22.061 4.793  -0.856 1.100  0.529  H17  BLL 65 
BLL H18  H18  H 0 1 N N N 12.482 24.878 3.588  -0.907 -1.050 1.833  H18  BLL 66 
BLL H21  H21  H 0 1 N N N 10.765 25.770 4.290  -0.982 -0.843 4.293  H21  BLL 67 
BLL H221 1H22 H 0 0 N N N 12.306 22.789 1.949  1.351  -1.848 1.179  H221 BLL 68 
BLL H222 2H22 H 0 0 N N N 10.909 22.371 2.867  2.085  -0.508 2.092  H222 BLL 69 
BLL H231 1H23 H 0 0 N N N 11.129 25.172 1.735  1.077  -1.354 4.178  H231 BLL 70 
BLL H232 2H23 H 0 0 N N N 10.835 23.862 0.658  0.284  -2.669 3.278  H232 BLL 71 
BLL H24  H24  H 0 1 N N N 13.851 22.178 2.639  1.949  0.626  0.651  H24  BLL 72 
BLL H25  H25  H 0 1 N N N 14.135 25.345 4.164  1.971  -0.645 -0.634 H25  BLL 73 
BLL H28  H28  H 0 1 N N N 17.134 21.567 5.395  -0.863 0.828  -4.342 H28  BLL 74 
BLL H29  H29  H 0 1 N N N 15.747 18.990 5.962  0.002  -1.788 -5.367 H29  BLL 75 
BLL H32  H32  H 0 1 N N N 14.849 20.458 3.069  -2.577 -2.158 -3.474 H32  BLL 76 
BLL H33  H33  H 0 1 N N N 15.018 19.445 0.709  -4.812 -3.034 -4.012 H33  BLL 77 
BLL H34  H34  H 0 1 N N N 16.682 17.559 0.247  -5.636 -2.961 -6.332 H34  BLL 78 
BLL H35  H35  H 0 1 N N N 17.885 18.635 6.836  0.435  -0.250 -7.099 H35  BLL 79 
BLL H36  H36  H 0 1 N N N 19.765 19.560 5.806  -0.909 1.597  -7.407 H36  BLL 80 
BLL H37  H37  H 0 1 N N N 18.185 16.660 2.115  -4.223 -2.013 -8.109 H37  BLL 81 
BLL H381 1H38 H 0 0 N N N 17.849 16.723 5.353  -2.017 -0.216 -8.373 H381 BLL 82 
BLL H382 2H38 H 0 0 N N N 19.199 17.420 4.718  -1.023 -1.699 -8.244 H382 BLL 83 
BLL H39  H39  H 0 1 N N N 8.771  24.633 6.053  -0.009 1.728  5.346  H39  BLL 84 
BLL H42  H42  H 0 1 N N N 11.597 25.333 7.570  -2.561 2.204  3.443  H42  BLL 85 
BLL H43  H43  H 0 1 N N N 11.852 26.576 9.805  -4.766 3.153  3.978  H43  BLL 86 
BLL H44  H44  H 0 1 N N N 10.014 28.163 10.622 -5.604 3.090  6.294  H44  BLL 87 
BLL H45  H45  H 0 1 N N N 7.893  28.529 9.211  -4.234 2.079  8.069  H45  BLL 88 
BLL H46  H46  H 0 1 N N N 7.337  26.194 5.030  0.365  0.165  7.065  H46  BLL 89 
BLL H47  H47  H 0 1 N N N 7.937  28.052 4.769  -0.997 -1.654 7.341  H47  BLL 90 
BLL H481 1H48 H 0 0 N N N 6.698  26.639 7.101  -2.094 0.203  8.329  H481 BLL 91 
BLL H482 2H48 H 0 0 N N N 7.141  28.184 6.676  -1.049 1.651  8.217  H482 BLL 92 
# 
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 
BLL C01 C02  DOUB Y N 1  
BLL C01 C06  SING Y N 2  
BLL C01 C23  SING N N 3  
BLL C02 C03  SING Y N 4  
BLL C02 H02  SING N N 5  
BLL C03 C04  DOUB Y N 6  
BLL C03 H03  SING N N 7  
BLL C04 C05  SING Y N 8  
BLL C04 H04  SING N N 9  
BLL C05 C06  DOUB Y N 10 
BLL C05 H05  SING N N 11 
BLL C06 H06  SING N N 12 
BLL C07 C08  DOUB Y N 13 
BLL C07 C12  SING Y N 14 
BLL C07 C13  SING N N 15 
BLL C08 C09  SING Y N 16 
BLL C08 H08  SING N N 17 
BLL C09 C10  DOUB Y N 18 
BLL C09 H09  SING N N 19 
BLL C10 C11  SING Y N 20 
BLL C10 H10  SING N N 21 
BLL C11 C12  DOUB Y N 22 
BLL C11 H11  SING N N 23 
BLL C12 H12  SING N N 24 
BLL C13 C14  SING N N 25 
BLL C13 H131 SING N N 26 
BLL C13 H132 SING N N 27 
BLL C14 C15  SING N N 28 
BLL C14 H141 SING N N 29 
BLL C14 H142 SING N N 30 
BLL C15 C16  SING N N 31 
BLL C15 C26  SING N N 32 
BLL C15 H15  SING N N 33 
BLL C16 C17  SING N N 34 
BLL C16 O25  SING N N 35 
BLL C16 H16  SING N N 36 
BLL C17 C18  SING N N 37 
BLL C17 O24  SING N N 38 
BLL C17 H17  SING N N 39 
BLL C18 C19  SING N N 40 
BLL C18 C22  SING N N 41 
BLL C18 H18  SING N N 42 
BLL C19 O20  DOUB N N 43 
BLL C19 N21  SING N N 44 
BLL N21 C39  SING N N 45 
BLL N21 H21  SING N N 46 
BLL C22 C23  SING N N 47 
BLL C22 H221 SING N N 48 
BLL C22 H222 SING N N 49 
BLL C23 H231 SING N N 50 
BLL C23 H232 SING N N 51 
BLL O24 H24  SING N N 52 
BLL O25 H25  SING N N 53 
BLL C26 O27  DOUB N N 54 
BLL C26 N28  SING N N 55 
BLL N28 C29  SING N N 56 
BLL N28 H28  SING N N 57 
BLL C29 C30  SING N N 58 
BLL C29 C35  SING N N 59 
BLL C29 H29  SING N N 60 
BLL C30 C31  DOUB Y N 61 
BLL C30 C32  SING Y N 62 
BLL C31 C37  SING Y N 63 
BLL C31 C38  SING N N 64 
BLL C32 C33  DOUB Y N 65 
BLL C32 H32  SING N N 66 
BLL C33 C34  SING Y N 67 
BLL C33 H33  SING N N 68 
BLL C34 C37  DOUB Y N 69 
BLL C34 H34  SING N N 70 
BLL C35 O36  SING N N 71 
BLL C35 C38  SING N N 72 
BLL C35 H35  SING N N 73 
BLL O36 H36  SING N N 74 
BLL C37 H37  SING N N 75 
BLL C38 H381 SING N N 76 
BLL C38 H382 SING N N 77 
BLL C39 C40  SING N N 78 
BLL C39 C46  SING N N 79 
BLL C39 H39  SING N N 80 
BLL C40 C41  DOUB Y N 81 
BLL C40 C42  SING Y N 82 
BLL C41 C45  SING Y N 83 
BLL C41 C48  SING N N 84 
BLL C42 C43  DOUB Y N 85 
BLL C42 H42  SING N N 86 
BLL C43 C44  SING Y N 87 
BLL C43 H43  SING N N 88 
BLL C44 C45  DOUB Y N 89 
BLL C44 H44  SING N N 90 
BLL C45 H45  SING N N 91 
BLL C46 O47  SING N N 92 
BLL C46 C48  SING N N 93 
BLL C46 H46  SING N N 94 
BLL O47 H47  SING N N 95 
BLL C48 H481 SING N N 96 
BLL C48 H482 SING N N 97 
# 
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 
BLL SMILES           ACDLabs              10.04 O=C(NC2c1ccccc1CC2O)C(CCc3ccccc3)C(O)C(O)C(C(=O)NC5c4ccccc4CC5O)CCc6ccccc6 
BLL InChI            InChI                1.02b 
;InChI=1/C40H44N2O6/c43-33-23-27-15-7-9-17-29(27)35(33)41-39(47)31(21-19-25-11-3-1-4-12-25)37(45)38(46)32(22-20-26-13-5-2-6-14-26)40(48)42-36-30-18-10-8-16-28(30)24-34(36)44/h1-18,31-38,43-46H,19-24H2,(H,41,47)(H,42,48)/t31-,32-,33-,34-,35+,36+,37-,38-/m1/s1/f/h41-42H
;
BLL InChIKey         InChI                1.02b GQKBYZPVKVXMJL-VCAJMVOYDD 
BLL SMILES_CANONICAL CACTVS               3.341 O[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@H](CCc3ccccc3)[C@@H](O)[C@H](O)[C@@H](CCc4ccccc4)C(=O)N[C@@H]5[C@H](O)Cc6ccccc56 
BLL SMILES           CACTVS               3.341 O[CH]1Cc2ccccc2[CH]1NC(=O)[CH](CCc3ccccc3)[CH](O)[CH](O)[CH](CCc4ccccc4)C(=O)N[CH]5[CH](O)Cc6ccccc56 
BLL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CC[C@H]([C@H]([C@@H]([C@@H](CCc2ccccc2)C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)O)C(=O)N[C@H]5c6ccccc6C[C@H]5O 
BLL SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CCC(C(C(C(CCc2ccccc2)C(=O)NC3c4ccccc4CC3O)O)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 
BLL "SYSTEMATIC NAME" ACDLabs              10.04 
;(2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,5-bis(2-phenylethyl)hexanediamide (non-preferred name)
;
BLL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,5-diphenethyl-hexanediamide"                            
# 
