data_ZCT # _chem_comp.id ZCT _chem_comp.name ;2,2'-[(1R,1'R,3S,3'S)-6,6',9,9'-tetrahydroxy-1,1'-dimethyl-5,5',10,10'-tetraoxo-3,3',4,4',5,5',10,10'-octahydro-1H,1'H-8,8'-bibenzo[g]isochromene-3,3'-diyl]diacetic acid ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H26 O14" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-11-30 _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 634.540 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZCT _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3B6A _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 ZCT O1 O1 O 0 1 N N N 1.997 -48.989 -13.639 -9.649 -2.288 1.089 O1 ZCT 1 ZCT C1 C1 C 0 1 N N N 1.059 -49.773 -13.304 -10.051 -1.985 -0.009 C1 ZCT 2 ZCT O2 O2 O 0 1 N N N 1.141 -51.029 -13.373 -11.243 -2.433 -0.434 O2 ZCT 3 ZCT C2 C2 C 0 1 N N N -0.245 -49.217 -12.764 -9.218 -1.098 -0.899 C2 ZCT 4 ZCT C3 C3 C 0 1 N N S -1.281 -48.780 -13.810 -7.921 -0.726 -0.178 C3 ZCT 5 ZCT O3 O3 O 0 1 N N N -1.841 -47.605 -13.225 -7.129 -1.902 0.029 O3 ZCT 6 ZCT C15 C15 C 0 1 N N R -2.826 -46.871 -13.969 -6.006 -1.671 0.878 C15 ZCT 7 ZCT C16 C16 C 0 1 N N N -4.133 -47.673 -14.008 -6.497 -1.407 2.303 C16 ZCT 8 ZCT C4 C4 C 0 1 N N N -0.710 -48.507 -15.218 -7.114 0.248 -1.038 C4 ZCT 9 ZCT C5 C5 C 0 1 N N N -1.275 -47.305 -15.972 -5.723 0.399 -0.477 C5 ZCT 10 ZCT C6 C6 C 0 1 N N N -0.787 -46.882 -17.342 -4.915 1.558 -0.919 C6 ZCT 11 ZCT O4 O4 O 0 1 N N N 0.120 -47.549 -17.900 -5.446 2.495 -1.485 O4 ZCT 12 ZCT C7 C7 C 0 1 Y N N -1.349 -45.674 -18.071 -3.465 1.569 -0.669 C7 ZCT 13 ZCT C8 C8 C 0 1 Y N N -0.880 -45.304 -19.358 -2.623 2.474 -1.319 C8 ZCT 14 ZCT O5 O5 O 0 1 N N N 0.095 -46.020 -19.984 -3.137 3.366 -2.201 O5 ZCT 15 ZCT C9 C9 C 0 1 Y N N -1.394 -44.192 -20.039 -1.254 2.458 -1.060 C9 ZCT 16 ZCT C14 C14 C 0 1 N N N -2.334 -46.496 -15.335 -5.216 -0.481 0.397 C14 ZCT 17 ZCT C13 C13 C 0 1 N N N -2.868 -45.298 -16.085 -3.842 -0.301 0.919 C13 ZCT 18 ZCT O7 O7 O 0 1 N N N -3.765 -44.627 -15.524 -3.470 -0.925 1.894 O7 ZCT 19 ZCT C12 C12 C 0 1 Y N N -2.360 -44.895 -17.468 -2.929 0.640 0.249 C12 ZCT 20 ZCT C11 C11 C 0 1 Y N N -2.878 -43.762 -18.174 -1.560 0.628 0.505 C11 ZCT 21 ZCT O6 O6 O 0 1 N N N -3.863 -42.988 -17.620 -1.040 -0.260 1.385 O6 ZCT 22 ZCT C10 C10 C 0 1 Y N N -2.395 -43.408 -19.454 -0.719 1.548 -0.159 C10 ZCT 23 ZCT C26 C26 C 0 1 Y N N -2.920 -42.239 -20.255 0.735 1.541 0.107 C26 ZCT 24 ZCT C27 C27 C 0 1 Y N N -3.931 -42.448 -21.208 1.512 0.421 -0.261 C27 ZCT 25 ZCT O13 O13 O 0 1 N N N -4.453 -43.695 -21.408 0.930 -0.646 -0.856 O13 ZCT 26 ZCT C28 C28 C 0 1 Y N N -4.426 -41.382 -21.979 2.883 0.421 -0.008 C28 ZCT 27 ZCT C29 C29 C 0 1 N N N -5.513 -41.669 -22.987 3.721 -0.730 -0.378 C29 ZCT 28 ZCT O14 O14 O 0 1 N N N -5.967 -42.835 -23.130 3.216 -1.698 -0.913 O14 ZCT 29 ZCT C25 C25 C 0 1 Y N N -2.398 -40.950 -20.089 1.333 2.638 0.712 C25 ZCT 30 ZCT C24 C24 C 0 1 Y N N -2.877 -39.870 -20.848 2.703 2.642 0.966 C24 ZCT 31 ZCT O12 O12 O 0 1 N N N -2.324 -38.630 -20.624 3.279 3.717 1.557 O12 ZCT 32 ZCT C23 C23 C 0 1 Y N N -3.905 -40.067 -21.804 3.483 1.537 0.612 C23 ZCT 33 ZCT C22 C22 C 0 1 N N N -4.438 -38.908 -22.635 4.929 1.519 0.872 C22 ZCT 34 ZCT O11 O11 O 0 1 N N N -3.996 -37.735 -22.507 5.460 2.475 1.404 O11 ZCT 35 ZCT C21 C21 C 0 1 N N N -5.517 -39.158 -23.643 5.742 0.344 0.490 C21 ZCT 36 ZCT C30 C30 C 0 1 N N N -6.060 -40.548 -23.818 5.174 -0.714 -0.102 C30 ZCT 37 ZCT C31 C31 C 0 1 N N R -7.110 -40.828 -24.835 5.979 -1.921 -0.517 C31 ZCT 38 ZCT C32 C32 C 0 1 N N N -8.490 -41.027 -24.218 6.186 -1.892 -2.033 C32 ZCT 39 ZCT O10 O10 O 0 1 N N N -7.104 -39.790 -25.836 7.250 -1.923 0.130 O10 ZCT 40 ZCT C20 C20 C 0 1 N N N -6.046 -38.008 -24.471 7.219 0.381 0.798 C20 ZCT 41 ZCT C19 C19 C 0 1 N N S -7.203 -38.420 -25.390 7.952 -0.683 -0.019 C19 ZCT 42 ZCT C18 C18 C 0 1 N N N -7.175 -37.486 -26.609 9.384 -0.834 0.497 C18 ZCT 43 ZCT C17 C17 C 0 1 N N N -8.396 -37.573 -27.502 10.129 -1.817 -0.370 C17 ZCT 44 ZCT O9 O9 O 0 1 N N N -9.510 -37.329 -26.984 11.411 -2.109 -0.103 O9 ZCT 45 ZCT O8 O8 O 0 1 N N N -8.246 -37.865 -28.716 9.571 -2.343 -1.304 O8 ZCT 46 ZCT H3 H3 H 0 1 N N N -2.010 -49.580 -14.010 -8.153 -0.265 0.782 H3 ZCT 47 ZCT H15 H15 H 0 1 N N N -3.023 -45.916 -13.459 -5.366 -2.553 0.876 H15 ZCT 48 ZCT H31 H31 H 0 1 N N N -6.869 -41.785 -25.320 5.437 -2.826 -0.245 H31 ZCT 49 ZCT H19 H19 H 0 1 N N N -8.144 -38.339 -24.827 7.967 -0.393 -1.070 H19 ZCT 50 ZCT HO2 HO2 H 0 1 N N N 1.996 -51.273 -13.707 -11.743 -2.995 0.174 HO2 ZCT 51 ZCT H2 H2 H 0 1 N N N -0.709 -50.006 -12.154 -8.982 -1.629 -1.821 H2 ZCT 52 ZCT H2A H2A H 0 1 N N N 0.026 -48.304 -12.213 -9.776 -0.192 -1.134 H2A ZCT 53 ZCT H16 H16 H 0 1 N N N -4.477 -47.865 -12.981 -7.053 -2.273 2.662 H16 ZCT 54 ZCT H16A H16A H 0 0 N N N -4.899 -47.099 -14.550 -5.641 -1.230 2.955 H16A ZCT 55 ZCT H16B H16B H 0 0 N N N -3.960 -48.630 -14.521 -7.145 -0.530 2.308 H16B ZCT 56 ZCT H4 H4 H 0 1 N N N 0.370 -48.336 -15.101 -7.054 -0.134 -2.057 H4 ZCT 57 ZCT H4A H4A H 0 1 N N N -0.988 -49.385 -15.820 -7.608 1.219 -1.043 H4A ZCT 58 ZCT HO5 HO5 H 0 1 N N N -0.162 -46.187 -20.883 -3.403 4.206 -1.801 HO5 ZCT 59 ZCT H9 H9 H 0 1 N N N -1.016 -43.939 -21.019 -0.604 3.158 -1.564 H9 ZCT 60 ZCT HO6 HO6 H 0 1 N N N -3.652 -42.809 -16.711 -0.771 -1.099 0.984 HO6 ZCT 61 ZCT HO13 HO13 H 0 0 N N N -4.574 -43.843 -22.339 0.907 -0.594 -1.822 HO13 ZCT 62 ZCT H25 H25 H 0 1 N N N -1.614 -40.784 -19.365 0.733 3.493 0.988 H25 ZCT 63 ZCT HO12 HO12 H 0 0 N N N -2.197 -38.503 -19.691 3.300 3.671 2.523 HO12 ZCT 64 ZCT H32 H32 H 0 1 N N N -8.399 -41.075 -23.123 6.720 -0.983 -2.310 H32 ZCT 65 ZCT H32A H32A H 0 0 N N N -9.140 -40.184 -24.495 6.767 -2.762 -2.337 H32A ZCT 66 ZCT H32B H32B H 0 0 N N N -8.926 -41.965 -24.591 5.216 -1.911 -2.532 H32B ZCT 67 ZCT H20 H20 H 0 1 N N N -6.408 -37.226 -23.787 7.615 1.365 0.549 H20 ZCT 68 ZCT H20A H20A H 0 0 N N N -5.224 -37.652 -25.110 7.372 0.188 1.860 H20A ZCT 69 ZCT H18 H18 H 0 1 N N N -7.103 -36.453 -26.238 9.886 0.132 0.463 H18 ZCT 70 ZCT H18A H18A H 0 0 N N N -6.316 -37.796 -27.222 9.364 -1.198 1.524 H18A ZCT 71 ZCT HO9 HO9 H 0 1 N N N -10.189 -37.401 -27.644 11.847 -2.745 -0.687 HO9 ZCT 72 # 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 ZCT O1 C1 DOUB N N 1 ZCT O2 C1 SING N N 2 ZCT C1 C2 SING N N 3 ZCT O2 HO2 SING N N 4 ZCT C3 C2 SING N N 5 ZCT C2 H2 SING N N 6 ZCT C2 H2A SING N N 7 ZCT C4 C3 SING N N 8 ZCT H3 C3 SING N N 9 ZCT C3 O3 SING N N 10 ZCT C15 O3 SING N N 11 ZCT C14 C15 SING N N 12 ZCT C16 C15 SING N N 13 ZCT C15 H15 SING N N 14 ZCT C16 H16 SING N N 15 ZCT C16 H16A SING N N 16 ZCT C16 H16B SING N N 17 ZCT C5 C4 SING N N 18 ZCT C4 H4 SING N N 19 ZCT C4 H4A SING N N 20 ZCT C6 C5 SING N N 21 ZCT C5 C14 DOUB N N 22 ZCT C7 C6 SING N N 23 ZCT O4 C6 DOUB N N 24 ZCT C8 C7 DOUB Y N 25 ZCT C7 C12 SING Y N 26 ZCT C9 C8 SING Y N 27 ZCT O5 C8 SING N N 28 ZCT O5 HO5 SING N N 29 ZCT C9 C10 DOUB Y N 30 ZCT C9 H9 SING N N 31 ZCT C13 C14 SING N N 32 ZCT C12 C13 SING N N 33 ZCT C13 O7 DOUB N N 34 ZCT C11 C12 DOUB Y N 35 ZCT C10 C11 SING Y N 36 ZCT C11 O6 SING N N 37 ZCT O6 HO6 SING N N 38 ZCT C26 C10 SING Y N 39 ZCT C27 C26 DOUB Y N 40 ZCT C26 C25 SING Y N 41 ZCT C28 C27 SING Y N 42 ZCT O13 C27 SING N N 43 ZCT O13 HO13 SING N N 44 ZCT C29 C28 SING N N 45 ZCT C28 C23 DOUB Y N 46 ZCT C30 C29 SING N N 47 ZCT O14 C29 DOUB N N 48 ZCT C24 C25 DOUB Y N 49 ZCT C25 H25 SING N N 50 ZCT C23 C24 SING Y N 51 ZCT C24 O12 SING N N 52 ZCT O12 HO12 SING N N 53 ZCT C22 C23 SING N N 54 ZCT C21 C22 SING N N 55 ZCT C22 O11 DOUB N N 56 ZCT C20 C21 SING N N 57 ZCT C30 C21 DOUB N N 58 ZCT C31 C30 SING N N 59 ZCT O10 C31 SING N N 60 ZCT H31 C31 SING N N 61 ZCT C31 C32 SING N N 62 ZCT C32 H32 SING N N 63 ZCT C32 H32A SING N N 64 ZCT C32 H32B SING N N 65 ZCT O10 C19 SING N N 66 ZCT C19 C20 SING N N 67 ZCT C20 H20 SING N N 68 ZCT C20 H20A SING N N 69 ZCT C18 C19 SING N N 70 ZCT C19 H19 SING N N 71 ZCT C17 C18 SING N N 72 ZCT C18 H18 SING N N 73 ZCT C18 H18A SING N N 74 ZCT O8 C17 DOUB N N 75 ZCT C17 O9 SING N N 76 ZCT O9 HO9 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 ZCT SMILES ACDLabs 10.04 "O=C(O)CC6OC(C5=C(C(=O)c4c(O)cc(c2cc(O)c1C(=O)C3=C(C(=O)c1c2O)C(OC(C3)CC(=O)O)C)c(O)c4C5=O)C6)C" ZCT SMILES_CANONICAL CACTVS 3.341 "C[C@H]1O[C@H](CC(O)=O)CC2=C1C(=O)c3c(O)c(cc(O)c3C2=O)c4cc(O)c5C(=O)C6=C([C@@H](C)O[C@H](CC(O)=O)C6)C(=O)c5c4O" ZCT SMILES CACTVS 3.341 "C[CH]1O[CH](CC(O)=O)CC2=C1C(=O)c3c(O)c(cc(O)c3C2=O)c4cc(O)c5C(=O)C6=C([CH](C)O[CH](CC(O)=O)C6)C(=O)c5c4O" ZCT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H]1C2=C(C[C@H](O1)CC(=O)O)C(=O)c3c(cc(c(c3C2=O)O)c4cc(c5c(c4O)C(=O)C6=C(C5=O)C[C@H](O[C@@H]6C)CC(=O)O)O)O" ZCT SMILES "OpenEye OEToolkits" 1.5.0 "CC1C2=C(CC(O1)CC(=O)O)C(=O)c3c(cc(c(c3C2=O)O)c4cc(c5c(c4O)C(=O)C6=C(C5=O)CC(OC6C)CC(=O)O)O)O" ZCT InChI InChI 1.03 "InChI=1S/C32H26O14/c1-9-21-15(3-11(45-9)5-19(35)36)29(41)23-17(33)7-13(27(39)25(23)31(21)43)14-8-18(34)24-26(28(14)40)32(44)22-10(2)46-12(6-20(37)38)4-16(22)30(24)42/h7-12,33-34,39-40H,3-6H2,1-2H3,(H,35,36)(H,37,38)/t9-,10-,11+,12+/m1/s1" ZCT InChIKey InChI 1.03 VTIKDEXOEJDMJP-WYUUTHIRSA-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 ZCT "SYSTEMATIC NAME" ACDLabs 10.04 ;2,2'-[(1R,1'R,3S,3'S)-6,6',9,9'-tetrahydroxy-1,1'-dimethyl-5,5',10,10'-tetraoxo-3,3',4,4',5,5',10,10'-octahydro-1H,1'H-8,8'-bibenzo[g]isochromene-3,3'-diyl]diacetic acid ; ZCT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[(1R,3S)-8-[(1R,3S)-3-(carboxymethyl)-6,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-8-yl]-6,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]ethanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ZCT "Create component" 2007-11-30 RCSB ZCT "Modify aromatic_flag" 2011-06-04 RCSB ZCT "Modify descriptor" 2011-06-04 RCSB #