data_BH0
# 
_chem_comp.id                                    BH0 
_chem_comp.name                                  3-({5-BENZYL-6-HYDROXY-2,4-BIS-(4-HYDROXY-BENZYL)-3-OXO-[1,2,4]-TRIAZEPANE-1-SULFONYL)-BENZONITRILE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H30 N4 O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-05-11 
_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                        598.669 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BH0 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1T7K 
_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 
BH0 C1   C1   C 0 1 N N R 14.053 22.946 5.613  -0.447 -3.351 0.925  C1   BH0 1  
BH0 C2   C2   C 0 1 N N N 14.410 23.540 7.012  -1.290 -3.203 2.199  C2   BH0 2  
BH0 C3   C3   C 0 1 Y N N 14.982 22.479 7.941  -1.493 -4.527 2.876  C3   BH0 3  
BH0 C4   C4   C 0 1 Y N N 16.325 22.030 7.788  -2.593 -5.309 2.542  C4   BH0 4  
BH0 C5   C5   C 0 1 Y N N 16.859 21.037 8.642  -2.782 -6.539 3.172  C5   BH0 5  
BH0 C6   C6   C 0 1 Y N N 16.052 20.477 9.665  -1.870 -6.978 4.132  C6   BH0 6  
BH0 C7   C7   C 0 1 Y N N 14.713 20.912 9.831  -0.770 -6.188 4.462  C7   BH0 7  
BH0 C8   C8   C 0 1 Y N N 14.181 21.906 8.976  -0.580 -4.958 3.832  C8   BH0 8  
BH0 C9   C9   C 0 1 N N R 13.642 24.028 4.543  0.302  -2.076 0.510  C9   BH0 9  
BH0 O1   O1   O 0 1 N N N 14.652 25.007 4.465  1.210  -1.695 1.545  O1   BH0 10 
BH0 C10  C10  C 0 1 N N N 12.306 24.756 4.825  -0.601 -0.886 0.240  C10  BH0 11 
BH0 N1   N1   N 0 1 N N N 11.250 23.767 4.877  -1.514 -1.170 -0.875 N1   BH0 12 
BH0 S1   S1   S 0 1 N N N 10.425 23.224 3.431  -0.895 -1.187 -2.462 S1   BH0 13 
BH0 O2   O2   O 0 1 N N N 11.391 23.214 2.370  -1.989 -1.320 -3.404 O2   BH0 14 
BH0 N2   N2   N 0 1 N N N 11.008 23.014 6.052  -2.626 -2.088 -0.607 N2   BH0 15 
BH0 N3   N3   N 0 1 N N N 13.053 21.786 5.824  -1.228 -3.969 -0.172 N3   BH0 16 
BH0 C11  C11  C 0 1 N N N 11.746 21.909 6.313  -2.441 -3.463 -0.670 C11  BH0 17 
BH0 O3   O3   O 0 1 N N N 11.254 20.986 6.974  -3.319 -4.203 -1.130 O3   BH0 18 
BH0 C14  C14  C 0 1 N N N 13.469 20.357 5.581  -0.871 -5.344 -0.504 C14  BH0 19 
BH0 C15  C15  C 0 1 N N N 9.858  23.370 6.921  -3.910 -1.450 -0.830 C15  BH0 20 
BH0 C12  C12  C 0 1 Y N N 9.113  24.374 3.111  -0.286 0.468  -2.581 C12  BH0 21 
BH0 C17  C17  C 0 1 Y N N 14.174 20.178 3.131  1.309  -5.352 -1.728 C17  BH0 22 
BH0 C18  C18  C 0 1 Y N N 15.112 19.791 2.145  2.045  -5.429 -2.910 C18  BH0 23 
BH0 C19  C19  C 0 1 Y N N 16.340 19.196 2.523  1.389  -5.580 -4.132 C19  BH0 24 
BH0 C20  C20  C 0 1 Y N N 16.633 18.988 3.897  -0.003 -5.655 -4.172 C20  BH0 25 
BH0 C21  C21  C 0 1 Y N N 15.695 19.374 4.880  -0.740 -5.578 -2.990 C21  BH0 26 
BH0 C22  C22  C 0 1 Y N N 14.458 19.972 4.509  -0.078 -5.427 -1.776 C22  BH0 27 
BH0 C23  C23  C 0 1 Y N N 10.735 25.457 8.110  -4.545 -0.154 1.211  C23  BH0 28 
BH0 C24  C24  C 0 1 Y N N 10.568 26.798 8.550  -5.271 -0.017 2.394  C24  BH0 29 
BH0 C25  C25  C 0 1 Y N N 9.366  27.489 8.270  -6.139 -1.030 2.801  C25  BH0 30 
BH0 C26  C26  C 0 1 Y N N 8.335  26.842 7.551  -6.281 -2.180 2.024  C26  BH0 31 
BH0 C27  C27  C 0 1 Y N N 8.505  25.511 7.118  -5.555 -2.317 0.841  C27  BH0 32 
BH0 C28  C28  C 0 1 Y N N 9.704  24.801 7.388  -4.692 -1.302 0.443  C28  BH0 33 
BH0 O4   O4   O 0 1 N N N 17.261 18.819 1.566  2.108  -5.653 -5.286 O4   BH0 34 
BH0 O5   O5   O 0 1 N N N 9.192  28.794 8.693  -6.846 -0.897 3.956  O5   BH0 35 
BH0 C31  C31  C 0 1 Y N N 9.334  25.498 2.283  -1.166 1.526  -2.427 C31  BH0 36 
BH0 C32  C32  C 0 1 Y N N 7.835  24.149 3.692  1.061  0.676  -2.826 C32  BH0 37 
BH0 O8   O8   O 0 1 N N N 9.758  22.016 3.833  0.245  -2.081 -2.521 O8   BH0 38 
BH0 C33  C33  C 0 1 Y N N 8.264  26.402 2.040  -0.684 2.832  -2.521 C33  BH0 39 
BH0 C34  C34  C 0 1 Y N N 6.773  25.057 3.445  1.542  1.982  -2.919 C34  BH0 40 
BH0 C13  C13  C 0 1 Y N N 6.985  26.191 2.616  0.670  3.059  -2.767 C13  BH0 41 
BH0 C16  C16  C 0 1 N N N 8.489  27.545 1.206  -1.577 3.936  -2.365 C16  BH0 42 
BH0 N4   N4   N 0 1 N N N 8.667  28.494 0.563  -2.304 4.834  -2.239 N4   BH0 43 
BH0 H11  1H1  H 0 1 N N N 14.967 22.520 5.137  0.330  -4.081 1.190  H11  BH0 44 
BH0 H21  1H2  H 0 1 N N N 13.534 24.055 7.472  -2.253 -2.758 1.939  H21  BH0 45 
BH0 H22  2H2  H 0 1 N N N 15.096 24.414 6.921  -0.794 -2.503 2.875  H22  BH0 46 
BH0 H44  4H4  H 0 1 N N N 16.962 22.458 6.996  -3.308 -4.975 1.795  H44  BH0 47 
BH0 H55  5H5  H 0 1 N N N 17.901 20.701 8.511  -3.639 -7.155 2.915  H55  BH0 48 
BH0 H66  6H6  H 0 1 N N N 16.466 19.702 10.332 -2.018 -7.936 4.622  H66  BH0 49 
BH0 H77  7H7  H 0 1 N N N 14.085 20.477 10.626 -0.060 -6.530 5.209  H77  BH0 50 
BH0 H88  8H8  H 0 1 N N N 13.138 22.236 9.117  0.280  -4.348 4.095  H88  BH0 51 
BH0 H99  9H9  H 0 1 N N N 13.507 23.462 3.592  0.909  -2.292 -0.377 H99  BH0 52 
BH0 H101 1H10 H 0 0 N N N 12.097 25.569 4.091  -1.179 -0.611 1.131  H101 BH0 53 
BH0 H102 2H10 H 0 0 N N N 12.347 25.388 5.743  -0.003 0.003  0.004  H102 BH0 54 
BH0 H141 1H14 H 0 0 N N N 12.542 19.760 5.414  -1.798 -5.922 -0.588 H141 BH0 55 
BH0 H142 2H14 H 0 0 N N N 13.843 19.946 6.548  -0.306 -5.756 0.339  H142 BH0 56 
BH0 H151 1H15 H 0 0 N N N 9.862  22.701 7.813  -4.465 -2.053 -1.556 H151 BH0 57 
BH0 H152 2H15 H 0 0 N N N 8.916  23.055 6.415  -3.723 -0.475 -1.292 H152 BH0 58 
BH0 H117 17H1 H 0 0 N N N 13.221 20.641 2.825  1.828  -5.234 -0.781 H117 BH0 59 
BH0 H118 18H1 H 0 0 N N N 14.885 19.954 1.078  3.129  -5.369 -2.873 H118 BH0 60 
BH0 H220 20H2 H 0 0 N N N 17.588 18.527 4.200  -0.520 -5.772 -5.121 H220 BH0 61 
BH0 H221 21H2 H 0 0 N N N 15.930 19.207 5.945  -1.824 -5.637 -3.030 H221 BH0 62 
BH0 H223 23H2 H 0 0 N N N 11.673 24.921 8.331  -3.871 0.641  0.903  H223 BH0 63 
BH0 H224 24H2 H 0 0 N N N 11.373 27.303 9.110  -5.156 0.881  2.995  H224 BH0 64 
BH0 H226 26H2 H 0 0 N N N 7.396  27.377 7.328  -6.955 -2.973 2.336  H226 BH0 65 
BH0 H227 27H2 H 0 0 N N N 7.690  25.019 6.561  -5.672 -3.216 0.243  H227 BH0 66 
BH0 H331 31H3 H 0 0 N N N 10.327 25.667 1.833  -2.221 1.343  -2.235 H331 BH0 67 
BH0 H332 32H3 H 0 0 N N N 7.667  23.269 4.335  1.749  -0.156 -2.946 H332 BH0 68 
BH0 H334 34H3 H 0 0 N N N 5.783  24.881 3.898  2.596  2.159  -3.112 H334 BH0 69 
BH0 H113 13H1 H 0 0 N N N 6.164  26.901 2.421  1.061  4.071  -2.843 H113 BH0 70 
BH0 HO1  HO1  H 0 1 N N N 9.152  28.817 9.642  -6.325 -0.414 4.616  HO1  BH0 71 
BH0 HO2  HO2  H 0 1 N N N 16.827 18.732 0.725  2.880  -5.068 -5.239 HO2  BH0 72 
BH0 HO3  HO3  H 0 1 N N N 14.810 25.227 3.555  1.918  -1.193 1.114  HO3  BH0 73 
# 
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 
BH0 C1  C2   SING N N 1  
BH0 C1  C9   SING N N 2  
BH0 C1  N3   SING N N 3  
BH0 C1  H11  SING N N 4  
BH0 C2  C3   SING N N 5  
BH0 C2  H21  SING N N 6  
BH0 C2  H22  SING N N 7  
BH0 C3  C4   DOUB Y N 8  
BH0 C3  C8   SING Y N 9  
BH0 C4  C5   SING Y N 10 
BH0 C4  H44  SING N N 11 
BH0 C5  C6   DOUB Y N 12 
BH0 C5  H55  SING N N 13 
BH0 C6  C7   SING Y N 14 
BH0 C6  H66  SING N N 15 
BH0 C7  C8   DOUB Y N 16 
BH0 C7  H77  SING N N 17 
BH0 C8  H88  SING N N 18 
BH0 C9  O1   SING N N 19 
BH0 C9  C10  SING N N 20 
BH0 C9  H99  SING N N 21 
BH0 C10 N1   SING N N 22 
BH0 C10 H101 SING N N 23 
BH0 C10 H102 SING N N 24 
BH0 N1  S1   SING N N 25 
BH0 N1  N2   SING N N 26 
BH0 S1  O2   DOUB N N 27 
BH0 S1  C12  SING N N 28 
BH0 S1  O8   DOUB N N 29 
BH0 N2  C11  SING N N 30 
BH0 N2  C15  SING N N 31 
BH0 N3  C11  SING N N 32 
BH0 N3  C14  SING N N 33 
BH0 C11 O3   DOUB N N 34 
BH0 C14 C22  SING N N 35 
BH0 C14 H141 SING N N 36 
BH0 C14 H142 SING N N 37 
BH0 C15 C28  SING N N 38 
BH0 C15 H151 SING N N 39 
BH0 C15 H152 SING N N 40 
BH0 C12 C31  DOUB Y N 41 
BH0 C12 C32  SING Y N 42 
BH0 C17 C18  DOUB Y N 43 
BH0 C17 C22  SING Y N 44 
BH0 C17 H117 SING N N 45 
BH0 C18 C19  SING Y N 46 
BH0 C18 H118 SING N N 47 
BH0 C19 C20  DOUB Y N 48 
BH0 C19 O4   SING N N 49 
BH0 C20 C21  SING Y N 50 
BH0 C20 H220 SING N N 51 
BH0 C21 C22  DOUB Y N 52 
BH0 C21 H221 SING N N 53 
BH0 C23 C24  DOUB Y N 54 
BH0 C23 C28  SING Y N 55 
BH0 C23 H223 SING N N 56 
BH0 C24 C25  SING Y N 57 
BH0 C24 H224 SING N N 58 
BH0 C25 C26  DOUB Y N 59 
BH0 C25 O5   SING N N 60 
BH0 C26 C27  SING Y N 61 
BH0 C26 H226 SING N N 62 
BH0 C27 C28  DOUB Y N 63 
BH0 C27 H227 SING N N 64 
BH0 C31 C33  SING Y N 65 
BH0 C31 H331 SING N N 66 
BH0 C32 C34  DOUB Y N 67 
BH0 C32 H332 SING N N 68 
BH0 C33 C13  DOUB Y N 69 
BH0 C33 C16  SING N N 70 
BH0 C34 C13  SING Y N 71 
BH0 C34 H334 SING N N 72 
BH0 C13 H113 SING N N 73 
BH0 C16 N4   TRIP N N 74 
BH0 HO1 O5   SING N N 75 
BH0 HO2 O4   SING N N 76 
BH0 HO3 O1   SING N N 77 
# 
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 
BH0 SMILES           ACDLabs              10.04 O=S(=O)(c1cccc(C#N)c1)N2N(C(=O)N(C(C(O)C2)Cc3ccccc3)Cc4ccc(O)cc4)Cc5ccc(O)cc5                                                                                                                            
BH0 InChI            InChI                1.02b InChI=1/C32H30N4O6S/c33-19-26-7-4-8-29(17-26)43(41,42)36-22-31(39)30(18-23-5-2-1-3-6-23)34(20-24-9-13-27(37)14-10-24)32(40)35(36)21-25-11-15-28(38)16-12-25/h1-17,30-31,37-39H,18,20-22H2/t30-,31-/m1/s1 
BH0 InChIKey         InChI                1.02b UYUWNNRWESUYOB-FIRIVFDPBW                                                                                                                                                                                
BH0 SMILES_CANONICAL CACTVS               3.341 O[C@@H]1CN(N(Cc2ccc(O)cc2)C(=O)N(Cc3ccc(O)cc3)[C@@H]1Cc4ccccc4)[S](=O)(=O)c5cccc(c5)C#N                                                                                                                  
BH0 SMILES           CACTVS               3.341 O[CH]1CN(N(Cc2ccc(O)cc2)C(=O)N(Cc3ccc(O)cc3)[CH]1Cc4ccccc4)[S](=O)(=O)c5cccc(c5)C#N                                                                                                                      
BH0 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C[C@@H]2[C@@H](CN(N(C(=O)N2Cc3ccc(cc3)O)Cc4ccc(cc4)O)S(=O)(=O)c5cccc(c5)C#N)O                                                                                                                  
BH0 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CC2C(CN(N(C(=O)N2Cc3ccc(cc3)O)Cc4ccc(cc4)O)S(=O)(=O)c5cccc(c5)C#N)O                                                                                                                            
# 
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 
BH0 "SYSTEMATIC NAME" ACDLabs              10.04 3-{[(5R,6R)-5-benzyl-6-hydroxy-2,4-bis(4-hydroxybenzyl)-3-oxo-1,2,4-triazepan-1-yl]sulfonyl}benzonitrile                 
BH0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-[[(5R,6R)-6-hydroxy-2,4-bis[(4-hydroxyphenyl)methyl]-3-oxo-5-(phenylmethyl)-1,2,4-triazepan-1-yl]sulfonyl]benzonitrile 
# 
