data_GGP
# 
_chem_comp.id                                    GGP 
_chem_comp.name                                  BETA-1,2,3,4,6-PENTA-O-GALLOYL-D-GLUCOPYRANOSE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C41 H32 O26" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-07-11 
_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                        940.677 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GGP 
_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        1JJQ 
_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 
GGP C1   C1   C 0 1 N N S 8.052  2.995  -13.152 -0.017 -0.548 1.734  C1   GGP 1  
GGP C2   C2   C 0 1 N N R 7.977  3.395  -11.635 -1.246 -1.399 1.407  C2   GGP 2  
GGP C3   C3   C 0 1 N N S 8.700  4.801  -11.368 -1.673 -1.124 -0.038 C3   GGP 3  
GGP C4   C4   C 0 1 N N S 9.580  5.450  -12.505 -1.861 0.387  -0.214 C4   GGP 4  
GGP C5   C5   C 0 1 N N S 10.243 4.406  -13.478 -0.586 1.103  0.236  C5   GGP 5  
GGP O6   O6   O 0 1 N N N 9.442  3.147  -13.662 -0.342 0.834  1.615  O6   GGP 6  
GGP O7   O7   O 0 1 N N N 8.638  4.404  -15.866 0.536  0.630  -0.553 O7   GGP 7  
GGP C8   C8   C 0 1 N N N 9.736  4.980  -15.870 0.957  1.340  -1.618 C8   GGP 8  
GGP O9   O9   O 0 1 N N N 10.583 5.029  -14.754 0.325  2.308  -1.992 O9   GGP 9  
GGP C10  C10  C 0 1 Y N N 10.188 5.663  -17.128 2.186  0.941  -2.330 C10  GGP 10 
GGP C11  C11  C 0 1 Y N N 11.413 6.319  -17.168 2.547  1.585  -3.517 C11  GGP 11 
GGP C12  C12  C 0 1 Y N N 11.839 6.950  -18.320 3.699  1.210  -4.182 C12  GGP 12 
GGP O13  O13  O 0 1 N N N 13.049 7.592  -18.340 4.052  1.837  -5.336 O13  GGP 13 
GGP C14  C14  C 0 1 Y N N 11.048 6.936  -19.449 4.499  0.191  -3.671 C14  GGP 14 
GGP O15  O15  O 0 1 N N N 11.471 7.563  -20.592 5.631  -0.175 -4.328 O15  GGP 15 
GGP C16  C16  C 0 1 Y N N 9.830  6.289  -19.427 4.142  -0.451 -2.489 C16  GGP 16 
GGP O17  O17  O 0 1 N N N 9.043  6.273  -20.548 4.926  -1.445 -1.993 O17  GGP 17 
GGP C18  C18  C 0 1 Y N N 9.403  5.657  -18.276 2.994  -0.076 -1.817 C18  GGP 18 
GGP C19  C19  C 0 1 N N N 7.511  -0.014 -15.340 2.186  -0.131 4.689  C19  GGP 19 
GGP O20  O20  O 0 1 N N N 6.696  -0.767 -14.785 1.730  -0.888 5.523  O20  GGP 20 
GGP C21  C21  C 0 1 Y N N 8.164  -0.481 -16.608 3.372  0.685  5.004  C21  GGP 21 
GGP C22  C22  C 0 1 Y N N 7.899  -1.740 -17.135 3.974  0.590  6.262  C22  GGP 22 
GGP C23  C23  C 0 1 Y N N 8.507  -2.158 -18.303 5.086  1.356  6.555  C23  GGP 23 
GGP O24  O24  O 0 1 N N N 8.237  -3.403 -18.807 5.672  1.264  7.779  O24  GGP 24 
GGP C25  C25  C 0 1 Y N N 9.390  -1.326 -18.958 5.604  2.226  5.599  C25  GGP 25 
GGP O26  O26  O 0 1 N N N 9.995  -1.742 -20.115 6.698  2.979  5.890  O26  GGP 26 
GGP C27  C27  C 0 1 Y N N 9.668  -0.077 -18.443 5.010  2.320  4.343  C27  GGP 27 
GGP O28  O28  O 0 1 N N N 10.551 0.748  -19.090 5.522  3.167  3.411  O28  GGP 28 
GGP C29  C29  C 0 1 Y N N 9.061  0.342  -17.276 3.898  1.556  4.045  C29  GGP 29 
GGP C30  C30  C 0 1 N N N 7.537  1.588  -13.483 0.438  -0.842 3.165  C30  GGP 30 
GGP O31  O31  O 0 1 N N N 7.857  1.249  -14.851 1.607  -0.038 3.475  O31  GGP 31 
GGP O32  O32  O 0 1 N N N 8.705  2.380  -10.872 -2.332 -1.056 2.308  O32  GGP 32 
GGP C33  C33  C 0 1 N N N 8.321  1.963  -9.594  -2.476 -1.718 3.473  C33  GGP 33 
GGP O34  O34  O 0 1 N N N 7.254  2.295  -9.059  -1.696 -2.602 3.769  O34  GGP 34 
GGP C35  C35  C 0 1 Y N N 9.277  1.085  -8.846  -3.579 -1.370 4.388  C35  GGP 35 
GGP C36  C36  C 0 1 Y N N 8.984  0.637  -7.565  -3.729 -2.056 5.596  C36  GGP 36 
GGP C37  C37  C 0 1 Y N N 9.870  -0.172 -6.882  -4.763 -1.728 6.452  C37  GGP 37 
GGP O38  O38  O 0 1 N N N 9.568  -0.605 -5.618  -4.910 -2.395 7.628  O38  GGP 38 
GGP C39  C39  C 0 1 Y N N 11.063 -0.541 -7.471  -5.656 -0.715 6.111  C39  GGP 39 
GGP O40  O40  O 0 1 N N N 11.943 -1.342 -6.792  -6.672 -0.395 6.954  O40  GGP 40 
GGP C41  C41  C 0 1 Y N N 11.370 -0.098 -8.741  -5.509 -0.030 4.908  C41  GGP 41 
GGP O42  O42  O 0 1 N N N 12.557 -0.458 -9.322  -6.382 0.958  4.578  O42  GGP 42 
GGP C43  C43  C 0 1 Y N N 10.484 0.711  -9.425  -4.473 -0.350 4.051  C43  GGP 43 
GGP O44  O44  O 0 1 N N N 8.691  6.234  -13.352 -2.120 0.687  -1.611 O44  GGP 44 
GGP C45  C45  C 0 1 N N N 8.617  7.629  -13.298 -2.873 1.754  -1.942 C45  GGP 45 
GGP O46  O46  O 0 1 N N N 9.382  8.328  -12.619 -3.336 2.465  -1.072 O46  GGP 46 
GGP C47  C47  C 0 1 Y N N 7.547  8.293  -14.116 -3.135 2.059  -3.361 C47  GGP 47 
GGP C48  C48  C 0 1 Y N N 7.411  9.676  -14.136 -3.916 3.165  -3.707 C48  GGP 48 
GGP C49  C49  C 0 1 Y N N 6.433  10.279 -14.902 -4.161 3.448  -5.037 C49  GGP 49 
GGP O50  O50  O 0 1 N N N 6.316  11.644 -14.911 -4.920 4.525  -5.374 O50  GGP 50 
GGP C51  C51  C 0 1 Y N N 5.570  9.509  -15.653 -3.630 2.633  -6.033 C51  GGP 51 
GGP O52  O52  O 0 1 N N N 4.597  10.108 -16.410 -3.872 2.914  -7.340 O52  GGP 52 
GGP C53  C53  C 0 1 Y N N 5.684  8.135  -15.636 -2.851 1.530  -5.692 C53  GGP 53 
GGP O54  O54  O 0 1 N N N 4.823  7.368  -16.375 -2.333 0.736  -6.667 O54  GGP 54 
GGP C55  C55  C 0 1 Y N N 6.664  7.531  -14.873 -2.599 1.245  -4.363 C55  GGP 55 
GGP O56  O56  O 0 1 N N N 7.776  5.861  -10.941 -0.649 -1.597 -0.952 O56  GGP 56 
GGP C57  C57  C 0 1 N N N 7.257  5.894  -9.643  -0.989 -2.017 -2.186 C57  GGP 57 
GGP O58  O58  O 0 1 N N N 6.802  4.884  -9.095  -2.139 -1.918 -2.566 O58  GGP 58 
GGP C59  C59  C 0 1 Y N N 7.266  7.188  -8.891  0.033  -2.599 -3.075 C59  GGP 59 
GGP C60  C60  C 0 1 Y N N 6.714  7.275  -7.619  -0.287 -2.917 -4.398 C60  GGP 60 
GGP C61  C61  C 0 1 Y N N 6.815  8.439  -6.886  0.673  -3.462 -5.229 C61  GGP 61 
GGP O62  O62  O 0 1 N N N 6.296  8.497  -5.619  0.361  -3.772 -6.516 O62  GGP 62 
GGP C63  C63  C 0 1 Y N N 7.455  9.537  -7.421  1.960  -3.693 -4.749 C63  GGP 63 
GGP O64  O64  O 0 1 N N N 7.597  10.672 -6.670  2.902  -4.229 -5.568 O64  GGP 64 
GGP C65  C65  C 0 1 Y N N 7.966  9.480  -8.702  2.282  -3.376 -3.432 C65  GGP 65 
GGP O66  O66  O 0 1 N N N 8.587  10.577 -9.239  3.540  -3.603 -2.968 O66  GGP 66 
GGP C67  C67  C 0 1 Y N N 7.866  8.315  -9.437  1.327  -2.827 -2.598 C67  GGP 67 
GGP HC1  HC1  H 0 1 N N N 7.424  3.734  -13.684 0.787  -0.792 1.040  HC1  GGP 68 
GGP HC2  HC2  H 0 1 N N N 6.916  3.444  -11.323 -0.998 -2.454 1.520  HC2  GGP 69 
GGP HC3  HC3  H 0 1 N N N 9.422  4.626  -10.545 -2.613 -1.636 -0.245 HC3  GGP 70 
GGP HC4  HC4  H 0 1 N N N 10.367 6.060  -12.027 -2.702 0.723  0.392  HC4  GGP 71 
GGP HC5  HC5  H 0 1 N N N 11.193 4.102  -13.002 -0.704 2.177  0.091  HC5  GGP 72 
GGP H11  H11  H 0 1 N N N 12.050 6.344  -16.294 1.927  2.375  -3.913 H11  GGP 73 
GGP H13  H13  H 0 1 N N N 13.464 7.505  -17.479 4.607  2.588  -5.088 H13  GGP 74 
GGP H15  H15  H 0 1 N N N 10.804 7.454  -21.273 6.347  0.371  -3.977 H15  GGP 75 
GGP H17  H17  H 0 1 N N N 8.239  5.784  -20.359 5.618  -1.020 -1.468 H17  GGP 76 
GGP H18  H18  H 0 1 N N N 8.446  5.155  -18.276 2.717  -0.575 -0.900 H18  GGP 77 
GGP H22  H22  H 0 1 N N N 7.222  -2.410 -16.623 3.570  -0.082 7.005  H22  GGP 78 
GGP H24  H24  H 0 1 N N N 8.741  -3.529 -19.614 6.340  0.568  7.717  H24  GGP 79 
GGP H26  H26  H 0 1 N N N 9.691  -2.628 -20.325 6.374  3.812  6.260  H26  GGP 80 
GGP H28  H28  H 0 1 N N N 10.628 1.570  -18.599 5.079  4.018  3.533  H28  GGP 81 
GGP H29  H29  H 0 1 N N N 9.300  1.321  -16.883 3.435  1.631  3.072  H29  GGP 82 
GGP H301 1H30 H 0 0 N N N 6.446  1.523  -13.317 0.690  -1.899 3.257  H301 GGP 83 
GGP H302 2H30 H 0 0 N N N 8.010  0.848  -12.810 -0.365 -0.598 3.860  H302 GGP 84 
GGP H36  H36  H 0 1 N N N 8.057  0.936  -7.095  -3.037 -2.842 5.861  H36  GGP 85 
GGP H38  H38  H 0 1 N N N 10.288 -1.151 -5.294  -4.396 -1.911 8.289  H38  GGP 86 
GGP H40  H40  H 0 1 N N N 11.574 -1.553 -5.931  -6.338 0.291  7.547  H40  GGP 87 
GGP H42  H42  H 0 1 N N N 13.047 -1.015 -8.713  -6.017 1.782  4.930  H42  GGP 88 
GGP H43  H43  H 0 1 N N N 10.746 1.063  -10.417 -4.359 0.181  3.118  H43  GGP 89 
GGP H48  H48  H 0 1 N N N 8.070  10.293 -13.545 -4.329 3.798  -2.935 H48  GGP 90 
GGP H50  H50  H 0 1 N N N 5.590  11.892 -15.489 -4.316 5.274  -5.470 H50  GGP 91 
GGP H52  H52  H 0 1 N N N 4.091  9.429  -16.861 -3.162 3.499  -7.636 H52  GGP 92 
GGP H54  H54  H 0 1 N N N 5.042  6.442  -16.248 -1.467 1.101  -6.894 H54  GGP 93 
GGP H55  H55  H 0 1 N N N 6.726  6.450  -14.869 -1.995 0.390  -4.099 H55  GGP 94 
GGP H60  H60  H 0 1 N N N 6.207  6.421  -7.192  -1.285 -2.738 -4.770 H60  GGP 95 
GGP H62  H62  H 0 1 N N N 5.896  7.651  -5.406  0.549  -2.985 -7.046 H62  GGP 96 
GGP H64  H64  H 0 1 N N N 7.191  10.531 -5.811  3.348  -3.489 -6.003 H64  GGP 97 
GGP H66  H66  H 0 1 N N N 8.884  10.364 -10.127 4.027  -2.773 -3.064 H66  GGP 98 
GGP H67  H67  H 0 1 N N N 8.269  8.287  -10.442 1.578  -2.581 -1.577 H67  GGP 99 
# 
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 
GGP C1  C2   SING N N 1   
GGP C1  O6   SING N N 2   
GGP C1  C30  SING N N 3   
GGP C1  HC1  SING N N 4   
GGP C2  C3   SING N N 5   
GGP C2  O32  SING N N 6   
GGP C2  HC2  SING N N 7   
GGP C3  C4   SING N N 8   
GGP C3  O56  SING N N 9   
GGP C3  HC3  SING N N 10  
GGP C4  C5   SING N N 11  
GGP C4  O44  SING N N 12  
GGP C4  HC4  SING N N 13  
GGP C5  O6   SING N N 14  
GGP C5  O7   SING N N 15  
GGP C5  HC5  SING N N 16  
GGP O7  C8   SING N N 17  
GGP C8  O9   DOUB N N 18  
GGP C8  C10  SING N N 19  
GGP C10 C11  SING Y N 20  
GGP C10 C18  DOUB Y N 21  
GGP C11 C12  DOUB Y N 22  
GGP C11 H11  SING N N 23  
GGP C12 O13  SING N N 24  
GGP C12 C14  SING Y N 25  
GGP O13 H13  SING N N 26  
GGP C14 O15  SING N N 27  
GGP C14 C16  DOUB Y N 28  
GGP O15 H15  SING N N 29  
GGP C16 O17  SING N N 30  
GGP C16 C18  SING Y N 31  
GGP O17 H17  SING N N 32  
GGP C18 H18  SING N N 33  
GGP C19 O20  DOUB N N 34  
GGP C19 C21  SING N N 35  
GGP C19 O31  SING N N 36  
GGP C21 C22  DOUB Y N 37  
GGP C21 C29  SING Y N 38  
GGP C22 C23  SING Y N 39  
GGP C22 H22  SING N N 40  
GGP C23 O24  SING N N 41  
GGP C23 C25  DOUB Y N 42  
GGP O24 H24  SING N N 43  
GGP C25 O26  SING N N 44  
GGP C25 C27  SING Y N 45  
GGP O26 H26  SING N N 46  
GGP C27 O28  SING N N 47  
GGP C27 C29  DOUB Y N 48  
GGP O28 H28  SING N N 49  
GGP C29 H29  SING N N 50  
GGP C30 O31  SING N N 51  
GGP C30 H301 SING N N 52  
GGP C30 H302 SING N N 53  
GGP O32 C33  SING N N 54  
GGP C33 O34  DOUB N N 55  
GGP C33 C35  SING N N 56  
GGP C35 C36  DOUB Y N 57  
GGP C35 C43  SING Y N 58  
GGP C36 C37  SING Y N 59  
GGP C36 H36  SING N N 60  
GGP C37 O38  SING N N 61  
GGP C37 C39  DOUB Y N 62  
GGP O38 H38  SING N N 63  
GGP C39 O40  SING N N 64  
GGP C39 C41  SING Y N 65  
GGP O40 H40  SING N N 66  
GGP C41 O42  SING N N 67  
GGP C41 C43  DOUB Y N 68  
GGP O42 H42  SING N N 69  
GGP C43 H43  SING N N 70  
GGP O44 C45  SING N N 71  
GGP C45 O46  DOUB N N 72  
GGP C45 C47  SING N N 73  
GGP C47 C48  DOUB Y N 74  
GGP C47 C55  SING Y N 75  
GGP C48 C49  SING Y N 76  
GGP C48 H48  SING N N 77  
GGP C49 O50  SING N N 78  
GGP C49 C51  DOUB Y N 79  
GGP O50 H50  SING N N 80  
GGP C51 O52  SING N N 81  
GGP C51 C53  SING Y N 82  
GGP O52 H52  SING N N 83  
GGP C53 O54  SING N N 84  
GGP C53 C55  DOUB Y N 85  
GGP O54 H54  SING N N 86  
GGP C55 H55  SING N N 87  
GGP O56 C57  SING N N 88  
GGP C57 O58  DOUB N N 89  
GGP C57 C59  SING N N 90  
GGP C59 C60  DOUB Y N 91  
GGP C59 C67  SING Y N 92  
GGP C60 C61  SING Y N 93  
GGP C60 H60  SING N N 94  
GGP C61 O62  SING N N 95  
GGP C61 C63  DOUB Y N 96  
GGP O62 H62  SING N N 97  
GGP C63 O64  SING N N 98  
GGP C63 C65  SING Y N 99  
GGP O64 H64  SING N N 100 
GGP C65 O66  SING N N 101 
GGP C65 C67  DOUB Y N 102 
GGP O66 H66  SING N N 103 
GGP C67 H67  SING N N 104 
# 
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 
GGP SMILES           ACDLabs              10.04 O=C(OC4OC(C(OC(=O)c1cc(O)c(O)c(O)c1)C(OC(=O)c2cc(O)c(O)c(O)c2)C4OC(=O)c3cc(O)c(O)c(O)c3)COC(=O)c5cc(O)c(O)c(O)c5)c6cc(O)c(O)c(O)c6 
GGP InChI            InChI                1.02b 
;InChI=1/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33+,34-,35-,41-/m0/s1
;
GGP InChIKey         InChI                1.02b QJYNZEYHSMRWBK-CGKDMBANBZ 
GGP SMILES_CANONICAL CACTVS               3.341 Oc1cc(cc(O)c1O)C(=O)OC[C@@H]2O[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@@H](OC(=O)c5cc(O)c(O)c(O)c5)[C@@H]2OC(=O)c6cc(O)c(O)c(O)c6 
GGP SMILES           CACTVS               3.341 Oc1cc(cc(O)c1O)C(=O)OC[CH]2O[CH](OC(=O)c3cc(O)c(O)c(O)c3)[CH](OC(=O)c4cc(O)c(O)c(O)c4)[CH](OC(=O)c5cc(O)c(O)c(O)c5)[CH]2OC(=O)c6cc(O)c(O)c(O)c6 
GGP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1c(cc(c(c1O)O)O)C(=O)OC[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)OC(=O)c3cc(c(c(c3)O)O)O)OC(=O)c4cc(c(c(c4)O)O)O)OC(=O)c5cc(c(c(c5)O)O)O)OC(=O)c6cc(c(c(c6)O)O)O 
GGP SMILES           "OpenEye OEToolkits" 1.5.0 c1c(cc(c(c1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)c3cc(c(c(c3)O)O)O)OC(=O)c4cc(c(c(c4)O)O)O)OC(=O)c5cc(c(c(c5)O)O)O)OC(=O)c6cc(c(c(c6)O)O)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 
GGP "SYSTEMATIC NAME" ACDLabs              10.04 1,2,3,4,6-pentakis-O-[(3,4,5-trihydroxyphenyl)carbonyl]-alpha-L-gulopyranose                                                                         
GGP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S,3S,4S,5R,6S)-3,4,5-tris[(3,4,5-trihydroxyphenyl)carbonyloxy]-6-[(3,4,5-trihydroxyphenyl)carbonyloxymethyl]oxan-2-yl] 3,4,5-trihydroxybenzoate" 
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