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 2011-06-04 _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 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" 568 InChI InChI 1.03 "InChI=1S/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" 568 InChIKey InChI 1.03 HLBCBFBFJWGTFR-QKXNMUHCSA-N # 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 568 "Create component" 2004-11-02 EBI 568 "Modify descriptor" 2011-06-04 RCSB #