data_568
# 
_chem_comp.id                                    568 
_chem_comp.name                                  N,N-[2,5-O-DIBENZYL-GLUCARYL]-DI-[1-AMINO-INDAN-2-OL] 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C34 H40 N2 O9" 
_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                        620.689 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     568 
_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        1WBK 
_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 
568 O1   O1   O 0 1 N N N 8.392  28.234 6.948  -1.350 2.170  6.455  O1   568 1  
568 C2   C2   C 0 1 N N N 8.316  27.423 5.760  -1.888 0.914  5.984  C2   568 2  
568 C3   C3   C 0 1 N N S 8.997  26.061 6.055  -0.693 0.196  5.317  C3   568 3  
568 C4   C4   C 0 1 N N N 9.439  26.308 7.523  0.546  0.825  5.990  C4   568 4  
568 C5   C5   C 0 1 N N S 8.543  27.377 8.076  -0.045 1.849  6.984  C5   568 5  
568 C6   C6   C 0 1 N N N 9.502  28.169 8.972  0.829  3.103  7.041  C6   568 6  
568 O7   O7   O 0 1 N N N 8.886  29.435 9.294  0.246  4.051  7.938  O7   568 7  
568 N8   N8   N 0 1 N N N 10.193 25.819 5.221  -0.679 0.450  3.875  N8   568 8  
568 C9   C9   C 0 1 N N N 10.932 24.686 5.283  -1.245 -0.433 3.029  C9   568 9  
568 O10  O10  O 0 1 N N N 10.651 23.746 6.036  -1.767 -1.438 3.462  O10  568 10 
568 C11  C11  C 0 1 N N R 12.137 24.586 4.361  -1.230 -0.172 1.545  C11  568 11 
568 O12  O12  O 0 1 N N N 11.890 23.550 3.354  -1.887 -1.244 0.866  O12  568 12 
568 C13  C13  C 0 1 N N N 11.305 24.040 2.123  -3.268 -0.890 0.774  C13  568 13 
568 C14  C14  C 0 1 Y N N 9.801  24.326 2.171  -4.021 -1.986 0.064  C14  568 14 
568 C15  C15  C 0 1 Y N N 8.897  23.327 2.652  -4.573 -3.026 0.788  C15  568 15 
568 C16  C16  C 0 1 Y N N 7.507  23.604 2.712  -5.264 -4.031 0.137  C16  568 16 
568 C17  C17  C 0 1 Y N N 7.007  24.868 2.296  -5.402 -3.996 -1.237 C17  568 17 
568 C18  C18  C 0 1 Y N N 7.904  25.859 1.820  -4.851 -2.955 -1.961 C18  568 18 
568 C19  C19  C 0 1 Y N N 9.295  25.588 1.755  -4.164 -1.948 -1.309 C19  568 19 
568 C20  C20  C 0 1 N N R 13.456 24.336 5.163  0.216  -0.071 1.059  C20  568 20 
568 O21  O21  O 0 1 N N N 14.601 25.092 4.635  0.873  1.001  1.738  O21  568 21 
568 C22  C22  C 0 1 N N R 13.929 22.892 5.027  0.232  0.194  -0.446 C22  568 22 
568 O23  O23  O 0 1 N N N 14.279 22.567 3.645  -0.449 1.420  -0.721 O23  568 23 
568 C24  C24  C 0 1 N N R 15.171 22.650 5.911  1.679  0.295  -0.932 C24  568 24 
568 C25  C25  C 0 1 N N N 15.323 21.146 5.877  1.694  0.556  -2.416 C25  568 25 
568 N26  N26  N 0 1 N N N 16.512 20.657 5.462  1.106  1.663  -2.911 N26  568 26 
568 C27  C27  C 0 1 N N S 16.750 19.220 5.288  1.121  1.917  -4.354 C27  568 27 
568 C28  C28  C 0 1 N N R 18.182 18.810 5.757  1.076  3.435  -4.631 C28  568 28 
568 C29  C29  C 0 1 N N N 18.578 17.585 4.889  0.235  3.511  -5.923 C29  568 29 
568 C30  C30  C 0 1 Y N N 17.807 17.863 3.614  -0.639 2.276  -5.899 C30  568 30 
568 C31  C31  C 0 1 Y N N 16.767 18.787 3.832  -0.128 1.358  -4.999 C31  568 31 
568 C32  C32  C 0 1 Y N N 15.911 19.196 2.771  -0.771 0.147  -4.811 C32  568 32 
568 C33  C33  C 0 1 Y N N 16.135 18.653 1.473  -1.918 -0.148 -5.521 C33  568 33 
568 C34  C34  C 0 1 Y N N 17.191 17.722 1.261  -2.427 0.767  -6.423 C34  568 34 
568 C35  C35  C 0 1 Y N N 18.040 17.316 2.326  -1.788 1.977  -6.611 C35  568 35 
568 O36  O36  O 0 1 N N N 19.048 19.921 5.459  0.434  4.128  -3.560 O36  568 36 
568 O37  O37  O 0 1 N N N 14.339 20.456 6.164  2.235  -0.229 -3.165 O37  568 37 
568 O38  O38  O 0 1 N N N 14.881 23.146 7.273  2.360  -0.930 -0.657 O38  568 38 
568 C39  C39  C 0 1 N N N 16.022 23.551 8.077  3.734  -0.601 -0.446 C39  568 39 
568 C40  C40  C 0 1 Y N N 16.686 22.318 8.707  4.512  -1.857 -0.149 C40  568 40 
568 C41  C41  C 0 1 Y N N 18.076 22.103 8.542  5.084  -2.576 -1.183 C41  568 41 
568 C42  C42  C 0 1 Y N N 18.686 20.954 9.112  5.797  -3.728 -0.911 C42  568 42 
568 C43  C43  C 0 1 Y N N 17.913 20.010 9.837  5.940  -4.161 0.393  C43  568 43 
568 C44  C44  C 0 1 Y N N 16.518 20.218 10.009 5.369  -3.442 1.426  C44  568 44 
568 C45  C45  C 0 1 Y N N 15.900 21.371 9.440  4.660  -2.287 1.155  C45  568 45 
568 H2C1 1H2C H 0 0 N N N 8.744  27.932 4.865  -2.680 1.089  5.256  H2C1 568 46 
568 H2C2 2H2C H 0 0 N N N 7.272  27.309 5.385  -2.264 0.327  6.822  H2C2 568 47 
568 H3   H3   H 0 1 N N N 8.271  25.217 5.983  -0.733 -0.874 5.515  H3   568 48 
568 H4C1 1H4C H 0 0 N N N 9.447  25.380 8.141  1.168  1.328  5.250  H4C1 568 49 
568 H4C2 2H4C H 0 0 N N N 10.523 26.551 7.619  1.119  0.065  6.521  H4C2 568 50 
568 H5   H5   H 0 1 N N N 7.600  27.027 8.556  -0.136 1.406  7.976  H5   568 51 
568 H6C1 1H6C H 0 0 N N N 10.513 28.288 8.517  0.901  3.541  6.046  H6C1 568 52 
568 H6C2 2H6C H 0 0 N N N 9.809  27.599 9.880  1.825  2.835  7.393  H6C2 568 53 
568 H7   H7   H 0 1 N N N 9.480  29.926 9.849  0.827  4.824  7.944  H7   568 54 
568 H8   H8   H 0 1 N N N 10.477 26.545 4.563  -0.262 1.254  3.528  H8   568 55 
568 H11  H11  H 0 1 N N N 12.241 25.560 3.829  -1.750 0.763  1.335  H11  568 56 
568 H131 1H13 H 0 0 N N N 11.532 23.337 1.288  -3.677 -0.759 1.776  H131 568 57 
568 H132 2H13 H 0 0 N N N 11.854 24.946 1.775  -3.369 0.039  0.216  H132 568 58 
568 H15  H15  H 0 1 N N N 9.280  22.344 2.975  -4.465 -3.054 1.862  H15  568 59 
568 H16  H16  H 0 1 N N N 6.810  22.834 3.084  -5.695 -4.844 0.702  H16  568 60 
568 H17  H17  H 0 1 N N N 5.925  25.078 2.343  -5.941 -4.781 -1.746 H17  568 61 
568 H18  H18  H 0 1 N N N 7.519  26.842 1.500  -4.959 -2.927 -3.035 H18  568 62 
568 H19  H19  H 0 1 N N N 9.988  26.360 1.380  -3.733 -1.135 -1.875 H19  568 63 
568 H20  H20  H 0 1 N N N 13.300 24.585 6.239  0.736  -1.006 1.269  H20  568 64 
568 H21  H21  H 0 1 N N N 15.402 24.940 5.122  0.383  1.807  1.527  H21  568 65 
568 H22  H22  H 0 1 N N N 13.111 22.212 5.361  -0.268 -0.623 -0.964 H22  568 66 
568 H23  H23  H 0 1 N N N 14.573 21.668 3.560  0.024  2.115  -0.245 H23  568 67 
568 H24  H24  H 0 1 N N N 16.070 23.153 5.485  2.180  1.113  -0.414 H24  568 68 
568 H26  H26  H 0 1 N N N 17.270 21.309 5.263  0.674  2.292  -2.312 H26  568 69 
568 H27  H27  H 0 1 N N N 15.984 18.636 5.850  2.009  1.476  -4.806 H27  568 70 
568 H28  H28  H 0 1 N N N 18.199 18.561 6.844  2.079  3.828  -4.798 H28  568 71 
568 H291 1H29 H 0 0 N N N 18.388 16.590 5.354  -0.380 4.411  -5.920 H291 568 72 
568 H292 2H29 H 0 0 N N N 19.674 17.427 4.759  0.884  3.499  -6.798 H292 568 73 
568 H32  H32  H 0 1 N N N 15.094 19.916 2.949  -0.374 -0.568 -4.107 H32  568 74 
568 H33  H33  H 0 1 N N N 15.489 18.954 0.631  -2.417 -1.095 -5.372 H33  568 75 
568 H34  H34  H 0 1 N N N 17.353 17.308 0.252  -3.324 0.537  -6.979 H34  568 76 
568 H35  H35  H 0 1 N N N 18.858 16.595 2.156  -2.187 2.692  -7.316 H35  568 77 
568 H36  H36  H 0 1 N N N 19.919 19.672 5.744  0.438  5.067  -3.792 H36  568 78 
568 H391 1H39 H 0 0 N N N 15.744 24.313 8.842  4.137  -0.127 -1.341 H391 568 79 
568 H392 2H39 H 0 0 N N N 16.748 24.164 7.493  3.818  0.085  0.396  H392 568 80 
568 H41  H41  H 0 1 N N N 18.683 22.826 7.972  4.972  -2.238 -2.202 H41  568 81 
568 H42  H42  H 0 1 N N N 19.771 20.794 8.990  6.243  -4.291 -1.718 H42  568 82 
568 H43  H43  H 0 1 N N N 18.395 19.116 10.267 6.497  -5.062 0.605  H43  568 83 
568 H44  H44  H 0 1 N N N 15.916 19.491 10.580 5.481  -3.780 2.446  H44  568 84 
568 H45  H45  H 0 1 N N N 14.816 21.533 9.565  4.214  -1.725 1.962  H45  568 85 
# 
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 
568 O1  C2   SING N N 1  
568 O1  C5   SING N N 2  
568 C2  C3   SING N N 3  
568 C2  H2C1 SING N N 4  
568 C2  H2C2 SING N N 5  
568 C3  C4   SING N N 6  
568 C3  N8   SING N N 7  
568 C3  H3   SING N N 8  
568 C4  C5   SING N N 9  
568 C4  H4C1 SING N N 10 
568 C4  H4C2 SING N N 11 
568 C5  C6   SING N N 12 
568 C5  H5   SING N N 13 
568 C6  O7   SING N N 14 
568 C6  H6C1 SING N N 15 
568 C6  H6C2 SING N N 16 
568 O7  H7   SING N N 17 
568 N8  C9   SING N N 18 
568 N8  H8   SING N N 19 
568 C9  O10  DOUB N N 20 
568 C9  C11  SING N N 21 
568 C11 O12  SING N N 22 
568 C11 C20  SING N N 23 
568 C11 H11  SING N N 24 
568 O12 C13  SING N N 25 
568 C13 C14  SING N N 26 
568 C13 H131 SING N N 27 
568 C13 H132 SING N N 28 
568 C14 C15  DOUB Y N 29 
568 C14 C19  SING Y N 30 
568 C15 C16  SING Y N 31 
568 C15 H15  SING N N 32 
568 C16 C17  DOUB Y N 33 
568 C16 H16  SING N N 34 
568 C17 C18  SING Y N 35 
568 C17 H17  SING N N 36 
568 C18 C19  DOUB Y N 37 
568 C18 H18  SING N N 38 
568 C19 H19  SING N N 39 
568 C20 O21  SING N N 40 
568 C20 C22  SING N N 41 
568 C20 H20  SING N N 42 
568 O21 H21  SING N N 43 
568 C22 O23  SING N N 44 
568 C22 C24  SING N N 45 
568 C22 H22  SING N N 46 
568 O23 H23  SING N N 47 
568 C24 C25  SING N N 48 
568 C24 O38  SING N N 49 
568 C24 H24  SING N N 50 
568 C25 N26  SING N N 51 
568 C25 O37  DOUB N N 52 
568 N26 C27  SING N N 53 
568 N26 H26  SING N N 54 
568 C27 C28  SING N N 55 
568 C27 C31  SING N N 56 
568 C27 H27  SING N N 57 
568 C28 C29  SING N N 58 
568 C28 O36  SING N N 59 
568 C28 H28  SING N N 60 
568 C29 C30  SING N N 61 
568 C29 H291 SING N N 62 
568 C29 H292 SING N N 63 
568 C30 C31  DOUB Y N 64 
568 C30 C35  SING Y N 65 
568 C31 C32  SING Y N 66 
568 C32 C33  DOUB Y N 67 
568 C32 H32  SING N N 68 
568 C33 C34  SING Y N 69 
568 C33 H33  SING N N 70 
568 C34 C35  DOUB Y N 71 
568 C34 H34  SING N N 72 
568 C35 H35  SING N N 73 
568 O36 H36  SING N N 74 
568 O38 C39  SING N N 75 
568 C39 C40  SING N N 76 
568 C39 H391 SING N N 77 
568 C39 H392 SING N N 78 
568 C40 C41  DOUB Y N 79 
568 C40 C45  SING Y N 80 
568 C41 C42  SING Y N 81 
568 C41 H41  SING N N 82 
568 C42 C43  DOUB Y N 83 
568 C42 H42  SING N N 84 
568 C43 C44  SING Y N 85 
568 C43 H43  SING N N 86 
568 C44 C45  DOUB Y N 87 
568 C44 H44  SING N N 88 
568 C45 H45  SING N N 89 
# 
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 
568 SMILES           ACDLabs              10.04 O=C(NC1CC(OC1)CO)C(OCc2ccccc2)C(O)C(O)C(OCc3ccccc3)C(=O)NC5c4ccccc4CC5O 
568 InChI            InChI                1.02b 
;InChI=1/C34H40N2O9/c37-17-25-16-24(20-43-25)35-33(41)31(44-18-21-9-3-1-4-10-21)29(39)30(40)32(45-19-22-11-5-2-6-12-22)34(42)36-28-26-14-8-7-13-23(26)15-27(28)38/h1-14,24-25,27-32,37-40H,15-20H2,(H,35,41)(H,36,42)/t24-,25-,27+,28-,29+,30+,31+,32+/m0/s1/f/h35-36H
;
568 InChIKey         InChI                1.02b HLBCBFBFJWGTFR-RAYCDINBDN 
568 SMILES_CANONICAL CACTVS               3.341 OC[C@@H]1C[C@@H](CO1)NC(=O)[C@H](OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H](OCc3ccccc3)C(=O)N[C@@H]4[C@H](O)Cc5ccccc45 
568 SMILES           CACTVS               3.341 OC[CH]1C[CH](CO1)NC(=O)[CH](OCc2ccccc2)[CH](O)[CH](O)[CH](OCc3ccccc3)C(=O)N[CH]4[CH](O)Cc5ccccc45 
568 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CO[C@H]([C@@H]([C@H]([C@H](C(=O)N[C@H]2c3ccccc3C[C@H]2O)OCc4ccccc4)O)O)C(=O)N[C@H]5C[C@H](OC5)CO 
568 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)COC(C(C(C(C(=O)NC2c3ccccc3CC2O)OCc4ccccc4)O)O)C(=O)NC5CC(OC5)CO 
# 
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 
568 "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'-[(3S,5S)-5-(hydroxymethyl)tetrahydrofuran-3-yl]hexanediamide (non-preferred name)
;
568 "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'-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]-2,5-bis(phenylmethoxy)hexanediamide"                           
# 
