data_A88
# 
_chem_comp.id                                    A88 
_chem_comp.name                                  (5R,6R)-2,4-BIS-(4-HYDROXY-3-METHOXYBENZYL)-1,5-DIBENZYL-3-OXO-6-HYDROXY-1,2,4-TRIAZACYCLOHEPTANE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C34 H37 N3 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         A-98881 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-07 
_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                        583.674 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A88 
_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        1PRO 
_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 
A88 N1   N1   N 0 1 N N N -8.609  17.479 26.967 -0.325 0.806  0.618  N1   A88 1  
A88 N2   N2   N 0 1 N N N -8.635  16.034 26.795 1.031  0.707  0.639  N2   A88 2  
A88 C3   C3   C 0 1 N N N -8.834  15.139 27.793 1.693  -0.089 -0.219 C3   A88 3  
A88 O3   O3   O 0 1 N N N -8.196  14.058 27.749 2.875  0.134  -0.396 O3   A88 4  
A88 N4   N4   N 0 1 N N N -9.738  15.500 28.737 1.151  -1.095 -0.896 N4   A88 5  
A88 C5   C5   C 0 1 N N R -10.783 16.411 28.690 -0.199 -1.594 -0.631 C5   A88 6  
A88 C6   C6   C 0 1 N N R -10.507 17.943 28.312 -0.428 -1.660 0.885  C6   A88 7  
A88 O6   O6   O 0 1 N N N -11.712 18.578 28.625 -1.433 -2.634 1.174  O6   A88 8  
A88 C7   C7   C 0 1 N N N -9.955  18.217 26.928 -0.882 -0.299 1.377  C7   A88 9  
A88 C8   C8   C 0 1 N N N -7.597  18.011 27.981 -0.669 2.034  1.348  C8   A88 10 
A88 C9   C9   C 0 1 Y N N -6.261  18.014 27.260 -2.133 2.338  1.157  C9   A88 11 
A88 C10  C10  C 0 1 Y N N -5.999  18.999 26.290 -3.055 1.914  2.095  C10  A88 12 
A88 C11  C11  C 0 1 Y N N -4.798  18.968 25.587 -4.398 2.193  1.920  C11  A88 13 
A88 C12  C12  C 0 1 Y N N -3.866  17.965 25.866 -4.818 2.896  0.807  C12  A88 14 
A88 C13  C13  C 0 1 Y N N -4.140  16.995 26.834 -3.896 3.321  -0.130 C13  A88 15 
A88 C14  C14  C 0 1 Y N N -5.330  17.010 27.541 -2.553 3.046  0.046  C14  A88 16 
A88 C15  C15  C 0 1 N N N -11.835 15.724 27.779 -1.225 -0.650 -1.263 C15  A88 17 
A88 C16  C16  C 0 1 Y N N -12.513 14.511 28.440 -2.570 -1.327 -1.306 C16  A88 18 
A88 C17  C17  C 0 1 Y N N -13.515 14.689 29.410 -3.513 -1.053 -0.333 C17  A88 19 
A88 C18  C18  C 0 1 Y N N -14.126 13.570 29.989 -4.748 -1.674 -0.372 C18  A88 20 
A88 C19  C19  C 0 1 Y N N -13.742 12.283 29.609 -5.039 -2.569 -1.384 C19  A88 21 
A88 C20  C20  C 0 1 Y N N -12.748 12.118 28.647 -4.097 -2.843 -2.357 C20  A88 22 
A88 C21  C21  C 0 1 Y N N -12.129 13.220 28.057 -2.864 -2.219 -2.321 C21  A88 23 
A88 C22  C22  C 0 1 N N N -9.508  14.689 30.031 1.941  -1.737 -1.950 C22  A88 24 
A88 C23  C23  C 0 1 Y N N -9.761  15.313 31.393 1.737  -1.001 -3.249 C23  A88 25 
A88 C24  C24  C 0 1 Y N N -10.888 14.957 32.122 2.512  0.103  -3.545 C24  A88 26 
A88 C25  C25  C 0 1 Y N N -11.106 15.550 33.365 2.325  0.781  -4.739 C25  A88 27 
A88 C26  C26  C 0 1 Y N N -10.186 16.464 33.869 1.352  0.349  -5.636 C26  A88 28 
A88 C27  C27  C 0 1 Y N N -9.060  16.830 33.141 0.583  -0.763 -5.336 C27  A88 29 
A88 C28  C28  C 0 1 Y N N -8.854  16.253 31.895 0.774  -1.434 -4.142 C28  A88 30 
A88 O29  O29  O 0 1 N N N -10.386 17.027 35.070 1.165  1.011  -6.809 O29  A88 31 
A88 O30  O30  O 0 1 N N N -12.330 15.289 33.995 3.087  1.869  -5.032 O30  A88 32 
A88 C31  C31  C 0 1 N N N -13.219 14.146 33.846 3.975  2.060  -3.929 C31  A88 33 
A88 C32  C32  C 0 1 N N N -7.903  15.578 25.526 1.791  1.482  1.622  C32  A88 34 
A88 C33  C33  C 0 1 Y N N -8.325  16.126 24.190 2.129  0.605  2.800  C33  A88 35 
A88 C34  C34  C 0 1 Y N N -9.601  15.845 23.679 3.245  -0.209 2.756  C34  A88 36 
A88 C35  C35  C 0 1 Y N N -9.964  16.357 22.435 3.560  -1.015 3.834  C35  A88 37 
A88 C36  C36  C 0 1 Y N N -9.050  17.141 21.725 2.756  -1.007 4.962  C36  A88 38 
A88 C37  C37  C 0 1 Y N N -7.790  17.408 22.246 1.633  -0.186 5.008  C37  A88 39 
A88 C38  C38  C 0 1 Y N N -7.423  16.897 23.470 1.327  0.622  3.926  C38  A88 40 
A88 O39  O39  O 0 1 N N N -9.642  17.479 20.566 3.064  -1.799 6.024  O39  A88 41 
A88 O40  O40  O 0 1 N N N -6.977  18.284 21.532 0.842  -0.175 6.113  O40  A88 42 
A88 C41  C41  C 0 1 N N N -6.275  19.323 22.266 -0.212 0.754  5.857  C41  A88 43 
A88 H5   H5   H 0 1 N N N -11.112 16.601 29.738 -0.309 -2.590 -1.060 H5   A88 44 
A88 H6   H6   H 0 1 N N N -9.648  18.354 28.892 0.501  -1.936 1.382  H6   A88 45 
A88 HO6  HO6  H 0 1 N N N -11.548 19.486 28.400 -1.545 -2.643 2.135  HO6  A88 46 
A88 H71  1H7  H 0 1 N N N -9.894  19.294 26.649 -1.970 -0.251 1.317  H71  A88 47 
A88 H72  2H7  H 0 1 N N N -10.627 17.928 26.086 -0.588 -0.189 2.421  H72  A88 48 
A88 H81  1H8  H 0 1 N N N -7.874  19.000 28.413 -0.462 1.897  2.409  H81  A88 49 
A88 H82  2H8  H 0 1 N N N -7.586  17.445 28.941 -0.073 2.863  0.965  H82  A88 50 
A88 H10  H10  H 0 1 N N N -6.734  19.794 26.081 -2.727 1.364  2.965  H10  A88 51 
A88 H11  H11  H 0 1 N N N -4.587  19.729 24.817 -5.118 1.861  2.653  H11  A88 52 
A88 H12  H12  H 0 1 N N N -2.908  17.938 25.319 -5.867 3.113  0.670  H12  A88 53 
A88 H13  H13  H 0 1 N N N -3.402  16.202 27.044 -4.225 3.871  -1.000 H13  A88 54 
A88 H14  H14  H 0 1 N N N -5.530  16.242 28.307 -1.833 3.378  -0.686 H14  A88 55 
A88 H151 1H15 H 0 0 N N N -12.595 16.459 27.427 -1.295 0.260  -0.668 H151 A88 56 
A88 H152 2H15 H 0 0 N N N -11.385 15.441 26.798 -0.912 -0.399 -2.276 H152 A88 57 
A88 H17  H17  H 0 1 N N N -13.820 15.703 29.715 -3.286 -0.353 0.457  H17  A88 58 
A88 H18  H18  H 0 1 N N N -14.914 13.703 30.748 -5.484 -1.459 0.387  H18  A88 59 
A88 H19  H19  H 0 1 N N N -14.221 11.401 30.066 -6.003 -3.055 -1.414 H19  A88 60 
A88 H20  H20  H 0 1 N N N -12.446 11.099 28.348 -4.324 -3.543 -3.148 H20  A88 61 
A88 H21  H21  H 0 1 N N N -11.344 13.072 27.295 -2.127 -2.433 -3.081 H21  A88 62 
A88 H221 1H22 H 0 0 N N N -10.103 13.748 29.962 1.620  -2.772 -2.064 H221 A88 63 
A88 H222 2H22 H 0 0 N N N -8.463  14.298 30.015 2.996  -1.711 -1.679 H222 A88 64 
A88 H24  H24  H 0 1 N N N -11.598 14.215 31.720 3.263  0.439  -2.846 H24  A88 65 
A88 H27  H27  H 0 1 N N N -8.343  17.564 33.544 -0.169 -1.102 -6.032 H27  A88 66 
A88 H28  H28  H 0 1 N N N -7.969  16.541 31.303 0.171  -2.298 -3.908 H28  A88 67 
A88 HO9  HO9  H 0 1 N N N -9.757  17.651 35.414 0.499  1.691  -6.643 HO9  A88 68 
A88 H311 1H31 H 0 0 N N N -14.193 13.938 34.347 4.610  2.925  -4.119 H311 A88 69 
A88 H312 2H31 H 0 0 N N N -13.430 14.078 32.753 3.396  2.226  -3.021 H312 A88 70 
A88 H313 3H31 H 0 0 N N N -12.585 13.252 34.052 4.597  1.173  -3.806 H313 A88 71 
A88 H321 1H32 H 0 0 N N N -6.811  15.764 25.658 2.711  1.847  1.165  H321 A88 72 
A88 H322 2H32 H 0 0 N N N -7.932  14.464 25.479 1.192  2.328  1.959  H322 A88 73 
A88 H34  H34  H 0 1 N N N -10.313 15.226 24.250 3.872  -0.216 1.876  H34  A88 74 
A88 H35  H35  H 0 1 N N N -10.962 16.144 22.017 4.431  -1.652 3.796  H35  A88 75 
A88 H38  H38  H 0 1 N N N -6.416  17.103 23.869 0.456  1.260  3.958  H38  A88 76 
A88 HO3  HO3  H 0 1 N N N -9.020  18.011 20.083 3.640  -1.281 6.602  HO3  A88 77 
A88 H411 1H41 H 0 0 N N N -5.623  20.024 21.694 -0.876 0.797  6.720  H411 A88 78 
A88 H412 2H41 H 0 0 N N N -7.013  19.912 22.858 0.210  1.741  5.673  H412 A88 79 
A88 H413 3H41 H 0 0 N N N -5.676  18.852 23.080 -0.775 0.431  4.981  H413 A88 80 
# 
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 
A88 N1  N2   SING N N 1  
A88 N1  C7   SING N N 2  
A88 N1  C8   SING N N 3  
A88 N2  C3   SING N N 4  
A88 N2  C32  SING N N 5  
A88 C3  O3   DOUB N N 6  
A88 C3  N4   SING N N 7  
A88 N4  C5   SING N N 8  
A88 N4  C22  SING N N 9  
A88 C5  C6   SING N N 10 
A88 C5  C15  SING N N 11 
A88 C5  H5   SING N N 12 
A88 C6  O6   SING N N 13 
A88 C6  C7   SING N N 14 
A88 C6  H6   SING N N 15 
A88 O6  HO6  SING N N 16 
A88 C7  H71  SING N N 17 
A88 C7  H72  SING N N 18 
A88 C8  C9   SING N N 19 
A88 C8  H81  SING N N 20 
A88 C8  H82  SING N N 21 
A88 C9  C10  DOUB Y N 22 
A88 C9  C14  SING Y N 23 
A88 C10 C11  SING Y N 24 
A88 C10 H10  SING N N 25 
A88 C11 C12  DOUB Y N 26 
A88 C11 H11  SING N N 27 
A88 C12 C13  SING Y N 28 
A88 C12 H12  SING N N 29 
A88 C13 C14  DOUB Y N 30 
A88 C13 H13  SING N N 31 
A88 C14 H14  SING N N 32 
A88 C15 C16  SING N N 33 
A88 C15 H151 SING N N 34 
A88 C15 H152 SING N N 35 
A88 C16 C17  DOUB Y N 36 
A88 C16 C21  SING Y N 37 
A88 C17 C18  SING Y N 38 
A88 C17 H17  SING N N 39 
A88 C18 C19  DOUB Y N 40 
A88 C18 H18  SING N N 41 
A88 C19 C20  SING Y N 42 
A88 C19 H19  SING N N 43 
A88 C20 C21  DOUB Y N 44 
A88 C20 H20  SING N N 45 
A88 C21 H21  SING N N 46 
A88 C22 C23  SING N N 47 
A88 C22 H221 SING N N 48 
A88 C22 H222 SING N N 49 
A88 C23 C24  DOUB Y N 50 
A88 C23 C28  SING Y N 51 
A88 C24 C25  SING Y N 52 
A88 C24 H24  SING N N 53 
A88 C25 C26  DOUB Y N 54 
A88 C25 O30  SING N N 55 
A88 C26 C27  SING Y N 56 
A88 C26 O29  SING N N 57 
A88 C27 C28  DOUB Y N 58 
A88 C27 H27  SING N N 59 
A88 C28 H28  SING N N 60 
A88 O29 HO9  SING N N 61 
A88 O30 C31  SING N N 62 
A88 C31 H311 SING N N 63 
A88 C31 H312 SING N N 64 
A88 C31 H313 SING N N 65 
A88 C32 C33  SING N N 66 
A88 C32 H321 SING N N 67 
A88 C32 H322 SING N N 68 
A88 C33 C34  DOUB Y N 69 
A88 C33 C38  SING Y N 70 
A88 C34 C35  SING Y N 71 
A88 C34 H34  SING N N 72 
A88 C35 C36  DOUB Y N 73 
A88 C35 H35  SING N N 74 
A88 C36 C37  SING Y N 75 
A88 C36 O39  SING N N 76 
A88 C37 C38  DOUB Y N 77 
A88 C37 O40  SING N N 78 
A88 C38 H38  SING N N 79 
A88 O39 HO3  SING N N 80 
A88 O40 C41  SING N N 81 
A88 C41 H411 SING N N 82 
A88 C41 H412 SING N N 83 
A88 C41 H413 SING N N 84 
# 
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 
A88 SMILES           ACDLabs              10.04 O=C1N(C(C(O)CN(N1Cc2ccc(O)c(OC)c2)Cc3ccccc3)Cc4ccccc4)Cc5ccc(O)c(OC)c5 
A88 InChI            InChI                1.02b 
InChI=1/C34H37N3O6/c1-42-32-18-26(13-15-29(32)38)21-36-28(17-24-9-5-3-6-10-24)31(40)23-35(20-25-11-7-4-8-12-25)37(34(36)41)22-27-14-16-30(39)33(19-27)43-2/h3-16,18-19,28,31,38-40H,17,20-23H2,1-2H3/t28-,31-/m1/s1 
A88 InChIKey         InChI                1.02b PMBZSBGCSQGJAQ-GRKNLSHJBU 
A88 SMILES_CANONICAL CACTVS               3.341 COc1cc(CN2[C@H](Cc3ccccc3)[C@H](O)CN(Cc4ccccc4)N(Cc5ccc(O)c(OC)c5)C2=O)ccc1O 
A88 SMILES           CACTVS               3.341 COc1cc(CN2[CH](Cc3ccccc3)[CH](O)CN(Cc4ccccc4)N(Cc5ccc(O)c(OC)c5)C2=O)ccc1O 
A88 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1cc(ccc1O)CN2[C@@H]([C@@H](C[N@](N(C2=O)Cc3ccc(c(c3)OC)O)Cc4ccccc4)O)Cc5ccccc5 
A88 SMILES           "OpenEye OEToolkits" 1.5.0 COc1cc(ccc1O)CN2C(C(CN(N(C2=O)Cc3ccc(c(c3)OC)O)Cc4ccccc4)O)Cc5ccccc5 
# 
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 
A88 "SYSTEMATIC NAME" ACDLabs              10.04 (5R,6R)-1,5-dibenzyl-6-hydroxy-2,4-bis(4-hydroxy-3-methoxybenzyl)-1,2,4-triazepan-3-one                      
A88 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (1R,5R,6R)-6-hydroxy-2,4-bis[(4-hydroxy-3-methoxy-phenyl)methyl]-1,5-bis(phenylmethyl)-1,2,4-triazepan-3-one 
# 
