data_EEU # _chem_comp.id EEU _chem_comp.name "ESTRADIOL-PYRIDINIUM TETRAACETIC ACID" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C35 H41 N3 O10" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-02-24 _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 663.714 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EEU _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 2YAT _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 EEU C1 C01 C 0 1 N N N -14.199 2.057 -25.678 -0.538 1.546 -0.399 C01 EEU 1 EEU C2 C02 C 0 1 N N N -13.620 1.873 -24.594 0.345 2.312 -0.507 C02 EEU 2 EEU C3 C03 C 0 1 N N S -12.944 1.496 -23.352 1.453 3.272 -0.643 C03 EEU 3 EEU O1 O01 O 0 1 N N N -12.525 2.606 -22.596 1.128 4.498 0.015 O01 EEU 4 EEU C4 C04 C 0 1 N N N -11.780 0.664 -23.820 1.758 3.531 -2.140 C04 EEU 5 EEU C5 C05 C 0 1 N N N -12.324 -0.746 -23.965 3.193 2.996 -2.393 C05 EEU 6 EEU C6 C06 C 0 1 N N S -13.706 -0.688 -23.390 3.373 1.955 -1.283 C06 EEU 7 EEU C7 C07 C 0 1 N N R -14.191 -1.900 -22.655 4.801 1.639 -0.891 C07 EEU 8 EEU C8 C08 C 0 1 N N N -14.075 -3.125 -23.537 5.573 0.982 -2.036 C08 EEU 9 EEU C9 C09 C 0 1 N N N -14.757 -4.362 -23.034 7.041 0.876 -1.622 C09 EEU 10 EEU C10 C10 C 0 1 N N S -13.731 0.532 -22.534 2.735 2.685 -0.065 C10 EEU 11 EEU C11 C11 C 0 1 N N N -12.922 0.317 -21.297 3.656 3.817 0.395 C11 EEU 12 EEU C12 C12 C 0 1 N N N -15.159 0.906 -22.200 2.582 1.681 1.059 C12 EEU 13 EEU C13 C13 C 0 1 N N N -15.816 -0.292 -21.524 3.993 1.220 1.470 C13 EEU 14 EEU C14 C14 C 0 1 N N S -15.632 -1.559 -22.367 4.738 0.638 0.269 C14 EEU 15 EEU C15 C15 C 0 1 Y N N -16.389 -2.727 -21.898 6.120 0.183 0.636 C15 EEU 16 EEU C16 C16 C 0 1 Y N N -17.541 -2.533 -21.139 6.320 -0.360 1.898 C16 EEU 17 EEU C17 C17 C 0 1 Y N N -15.978 -4.087 -22.226 7.179 0.288 -0.242 C17 EEU 18 EEU C18 C18 C 0 1 Y N N -16.762 -5.142 -21.748 8.435 -0.159 0.144 C18 EEU 19 EEU C19 C19 C 0 1 Y N N -17.917 -4.893 -20.975 8.634 -0.703 1.400 C19 EEU 20 EEU O2 O02 O 0 1 N N N -18.654 -5.921 -20.532 9.868 -1.138 1.768 O02 EEU 21 EEU C20 C20 C 0 1 Y N N -18.293 -3.592 -20.681 7.568 -0.801 2.283 C20 EEU 22 EEU C21 C21 C 0 1 Y N N -15.035 2.522 -26.900 -1.616 0.613 -0.266 C21 EEU 23 EEU C22 C22 C 0 1 Y N N -16.251 2.664 -27.410 -1.533 -0.666 -0.831 C22 EEU 24 EEU C23 C23 C 0 1 Y N N -13.959 2.935 -27.690 -2.778 0.951 0.436 C23 EEU 25 EEU C24 C24 C 0 1 Y N N -16.848 3.104 -28.509 -2.594 -1.534 -0.678 C24 EEU 26 EEU C25 C25 C 0 1 Y N N -14.477 3.445 -28.945 -3.791 0.020 0.539 C25 EEU 27 EEU N1 N01 N 0 1 Y N N -15.847 3.531 -29.345 -3.675 -1.173 -0.013 N01 EEU 28 EEU C26 C26 C 0 1 N N N -18.308 3.125 -28.782 -2.519 -2.913 -1.281 C26 EEU 29 EEU C27 C27 C 0 1 N N N -13.461 3.949 -29.941 -5.048 0.370 1.293 C27 EEU 30 EEU N2 N02 N 0 1 N N N -18.483 4.021 -29.871 -2.052 -3.866 -0.265 N02 EEU 31 EEU N3 N N 0 1 N N N -14.011 3.842 -31.264 -6.064 0.859 0.351 N EEU 32 EEU O3 O03 O 0 1 N N N -16.849 6.633 -30.442 -1.658 -5.790 1.473 O03 EEU 33 EEU O4 O04 O 0 1 N N N -18.949 5.314 -32.212 -0.130 -3.894 -2.050 O04 EEU 34 EEU O5 O05 O 0 1 N N N -15.123 5.120 -33.563 -9.738 1.172 0.247 O05 EEU 35 EEU O6 O06 O 0 1 N N N -16.337 2.274 -32.730 -5.446 4.472 0.766 O06 EEU 36 EEU C28 C28 C 0 1 N N N -18.797 5.360 -29.313 -2.093 -5.242 -0.777 C28 EEU 37 EEU C29 C29 C 0 1 N N N -19.511 3.394 -30.696 -0.704 -3.518 0.204 C29 EEU 38 EEU C30 C30 C 0 1 N N N -13.093 4.587 -32.116 -7.397 0.858 0.967 C30 EEU 39 EEU C31 C31 C 0 1 N N N -14.005 2.412 -31.618 -5.717 2.195 -0.151 C31 EEU 40 EEU C32 C32 C 0 1 N N N -17.632 6.378 -29.261 -1.847 -6.207 0.355 C32 EEU 41 EEU C33 C33 C 0 1 N N N -19.938 4.404 -31.720 0.269 -3.624 -0.942 C33 EEU 42 EEU C34 C34 C 0 1 N N N -13.773 5.473 -33.145 -8.439 1.126 -0.088 C34 EEU 43 EEU C35 C C 0 1 N N N -14.943 1.956 -32.743 -5.700 3.174 0.995 C EEU 44 EEU O7 O07 O 0 1 N N N -17.826 7.415 -28.550 -1.839 -7.528 0.121 O07 EEU 45 EEU O8 O08 O 0 1 N N N -21.161 4.749 -31.689 1.579 -3.419 -0.731 O08 EEU 46 EEU O9 O09 O 0 1 N N N -13.015 6.082 -33.978 -8.105 1.300 -1.236 O09 EEU 47 EEU O10 O O 0 1 N N N -14.613 0.914 -33.402 -5.916 2.790 2.120 O EEU 48 EEU H1 H1 H 0 1 N N N -12.431 2.352 -21.685 0.332 4.929 -0.325 H1 EEU 49 EEU H2 H2 H 0 1 N N N -10.959 0.693 -23.089 1.043 2.997 -2.766 H2 EEU 50 EEU H3 H3 H 0 1 N N N -11.366 1.040 -24.767 1.714 4.600 -2.351 H3 EEU 51 EEU H4 H4 H 0 1 N N N -12.349 -1.052 -25.021 3.263 2.527 -3.375 H4 EEU 52 EEU H5 H5 H 0 1 N N N -11.694 -1.485 -23.449 3.927 3.796 -2.294 H5 EEU 53 EEU H6 H6 H 0 1 N N N -14.420 -0.652 -24.226 2.833 1.039 -1.527 H6 EEU 54 EEU H7 H7 H 0 1 N N N -13.619 -2.133 -21.745 5.304 2.550 -0.565 H7 EEU 55 EEU H8 H8 H 0 1 N N N -13.005 -3.358 -23.637 5.172 -0.013 -2.226 H8 EEU 56 EEU H9 H9 H 0 1 N N N -14.579 -2.866 -24.480 5.488 1.592 -2.935 H9 EEU 57 EEU H10 H10 H 0 1 N N N -15.053 -4.967 -23.904 7.568 0.242 -2.335 H10 EEU 58 EEU H11 H11 H 0 1 N N N -14.044 -4.880 -22.376 7.487 1.871 -1.633 H11 EEU 59 EEU H12 H12 H 0 1 N N N -11.855 0.264 -21.560 3.161 4.392 1.178 H12 EEU 60 EEU H13 H13 H 0 1 N N N -13.087 1.153 -20.601 4.583 3.395 0.785 H13 EEU 61 EEU H14 H14 H 0 1 N N N -13.228 -0.625 -20.818 3.880 4.469 -0.449 H14 EEU 62 EEU H15 H15 H 0 1 N N N -15.171 1.772 -21.522 2.084 2.150 1.908 H15 EEU 63 EEU H16 H16 H 0 1 N N N -15.706 1.174 -23.116 1.999 0.827 0.714 H16 EEU 64 EEU H17 H17 H 0 1 N N N -16.891 -0.092 -21.406 4.550 2.072 1.860 H17 EEU 65 EEU H18 H18 H 0 1 N N N -15.344 -0.448 -20.543 3.910 0.459 2.246 H18 EEU 66 EEU H19 H19 H 0 1 N N N -16.086 -1.283 -23.330 4.177 -0.233 -0.070 H19 EEU 67 EEU H20 H20 H 0 1 N N N -17.852 -1.526 -20.904 5.490 -0.437 2.585 H20 EEU 68 EEU H21 H21 H 0 1 N N N -16.480 -6.160 -21.973 9.265 -0.081 -0.543 H21 EEU 69 EEU H22 H22 H 0 1 N N N -18.828 -6.519 -21.250 10.413 -0.461 2.193 H22 EEU 70 EEU H23 H23 H 0 1 N N N -19.179 -3.408 -20.091 7.715 -1.222 3.267 H23 EEU 71 EEU H24 H24 H 0 1 N N N -16.989 2.308 -26.707 -0.652 -0.968 -1.377 H24 EEU 72 EEU H25 H25 H 0 1 N N N -12.917 2.883 -27.413 -2.880 1.925 0.891 H25 EEU 73 EEU H26 H26 H 0 1 N N N -18.865 3.472 -27.899 -3.506 -3.211 -1.632 H26 EEU 74 EEU H27 H27 H 0 1 N N N -18.689 2.121 -29.019 -1.822 -2.905 -2.119 H27 EEU 75 EEU H28 H28 H 0 1 N N N -12.544 3.345 -29.872 -5.424 -0.516 1.805 H28 EEU 76 EEU H29 H29 H 0 1 N N N -13.217 4.999 -29.724 -4.828 1.147 2.025 H29 EEU 77 EEU H32 H32 H 0 1 N N N -15.264 5.410 -34.457 -10.369 1.347 -0.465 H32 EEU 78 EEU H33 H33 H 0 1 N N N -16.814 1.628 -33.238 -5.446 5.061 1.533 H33 EEU 79 EEU H34 H34 H 0 1 N N N -19.584 5.799 -29.944 -3.071 -5.438 -1.215 H34 EEU 80 EEU H35 H35 H 0 1 N N N -19.082 5.184 -28.265 -1.322 -5.370 -1.537 H35 EEU 81 EEU H36 H36 H 0 1 N N N -20.369 3.097 -30.074 -0.705 -2.498 0.587 H36 EEU 82 EEU H37 H37 H 0 1 N N N -19.120 2.489 -31.183 -0.407 -4.204 0.997 H37 EEU 83 EEU H38 H38 H 0 1 N N N -12.469 3.860 -32.656 -7.585 -0.113 1.425 H38 EEU 84 EEU H39 H39 H 0 1 N N N -12.517 5.252 -31.456 -7.445 1.635 1.731 H39 EEU 85 EEU H40 H40 H 0 1 N N N -14.298 1.858 -30.714 -4.732 2.164 -0.616 H40 EEU 86 EEU H41 H41 H 0 1 N N N -12.991 2.217 -31.996 -6.457 2.510 -0.887 H41 EEU 87 EEU H42 H42 H 0 1 N N N -17.403 8.162 -28.957 -1.677 -8.107 0.878 H42 EEU 88 EEU H43 H43 H 0 1 N N N -21.250 5.633 -32.024 2.164 -3.498 -1.496 H43 EEU 89 # 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 EEU O9 C34 DOUB N N 1 EEU O5 C34 SING N N 2 EEU O10 C35 DOUB N N 3 EEU C34 C30 SING N N 4 EEU C35 O6 SING N N 5 EEU C35 C31 SING N N 6 EEU O4 C33 DOUB N N 7 EEU C30 N3 SING N N 8 EEU C33 O8 SING N N 9 EEU C33 C29 SING N N 10 EEU C31 N3 SING N N 11 EEU N3 C27 SING N N 12 EEU C29 N2 SING N N 13 EEU O3 C32 DOUB N N 14 EEU C27 C25 SING N N 15 EEU N2 C28 SING N N 16 EEU N2 C26 SING N N 17 EEU N1 C25 DOUB Y N 18 EEU N1 C24 SING Y N 19 EEU C28 C32 SING N N 20 EEU C32 O7 SING N N 21 EEU C25 C23 SING Y N 22 EEU C26 C24 SING N N 23 EEU C24 C22 DOUB Y N 24 EEU C23 C21 DOUB Y N 25 EEU C22 C21 SING Y N 26 EEU C21 C1 SING N N 27 EEU C1 C2 TRIP N N 28 EEU C2 C3 SING N N 29 EEU C5 C4 SING N N 30 EEU C5 C6 SING N N 31 EEU C4 C3 SING N N 32 EEU C8 C9 SING N N 33 EEU C8 C7 SING N N 34 EEU C6 C7 SING N N 35 EEU C6 C10 SING N N 36 EEU C3 O1 SING N N 37 EEU C3 C10 SING N N 38 EEU C9 C17 SING N N 39 EEU C7 C14 SING N N 40 EEU C10 C12 SING N N 41 EEU C10 C11 SING N N 42 EEU C14 C15 SING N N 43 EEU C14 C13 SING N N 44 EEU C17 C15 DOUB Y N 45 EEU C17 C18 SING Y N 46 EEU C12 C13 SING N N 47 EEU C15 C16 SING Y N 48 EEU C18 C19 DOUB Y N 49 EEU C16 C20 DOUB Y N 50 EEU C19 C20 SING Y N 51 EEU C19 O2 SING N N 52 EEU O1 H1 SING N N 53 EEU C4 H2 SING N N 54 EEU C4 H3 SING N N 55 EEU C5 H4 SING N N 56 EEU C5 H5 SING N N 57 EEU C6 H6 SING N N 58 EEU C7 H7 SING N N 59 EEU C8 H8 SING N N 60 EEU C8 H9 SING N N 61 EEU C9 H10 SING N N 62 EEU C9 H11 SING N N 63 EEU C11 H12 SING N N 64 EEU C11 H13 SING N N 65 EEU C11 H14 SING N N 66 EEU C12 H15 SING N N 67 EEU C12 H16 SING N N 68 EEU C13 H17 SING N N 69 EEU C13 H18 SING N N 70 EEU C14 H19 SING N N 71 EEU C16 H20 SING N N 72 EEU C18 H21 SING N N 73 EEU O2 H22 SING N N 74 EEU C20 H23 SING N N 75 EEU C22 H24 SING N N 76 EEU C23 H25 SING N N 77 EEU C26 H26 SING N N 78 EEU C26 H27 SING N N 79 EEU C27 H28 SING N N 80 EEU C27 H29 SING N N 81 EEU O5 H32 SING N N 82 EEU O6 H33 SING N N 83 EEU C28 H34 SING N N 84 EEU C28 H35 SING N N 85 EEU C29 H36 SING N N 86 EEU C29 H37 SING N N 87 EEU C30 H38 SING N N 88 EEU C30 H39 SING N N 89 EEU C31 H40 SING N N 90 EEU C31 H41 SING N N 91 EEU O7 H42 SING N N 92 EEU O8 H43 SING N N 93 # 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 EEU SMILES_CANONICAL CACTVS 3.352 "C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#Cc5cc(CN(CC(O)=O)CC(O)=O)nc(CN(CC(O)=O)CC(O)=O)c5" EEU SMILES CACTVS 3.352 "C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CC[C]2(O)C#Cc5cc(CN(CC(O)=O)CC(O)=O)nc(CN(CC(O)=O)CC(O)=O)c5" EEU SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@]2(C#Cc5cc(nc(c5)CN(CC(=O)O)CC(=O)O)CN(CC(=O)O)CC(=O)O)O)O" EEU SMILES "OpenEye OEToolkits" 1.6.1 "CC12CCC3c4ccc(cc4CCC3C1CCC2(C#Cc5cc(nc(c5)CN(CC(=O)O)CC(=O)O)CN(CC(=O)O)CC(=O)O)O)O" EEU InChI InChI 1.03 ;InChI=1S/C35H41N3O10/c1-34-9-7-27-26-5-3-25(39)14-22(26)2-4-28(27)29(34)8-11-35(34,48)10-6-21-12-23(15-37(17-30(40)41)18-31(42)43)36-24(13-21)16-38(19-32(44)45)20-33(46)47/h3,5,12-14,27-29,39,48H,2,4,7-9,11,15-20H2,1H3,(H,40,41)(H,42,43)(H,44,45)(H,46,47)/t27-,28-,29+,34+,35+/m1/s1 ; EEU InChIKey InChI 1.03 ASNZLCSGYOKOKE-MXUGPSOYSA-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 EEU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "2-[[6-[(bis(carboxymethyl)amino)methyl]-4-[2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]pyridin-2-yl]methyl-(carboxymethyl)amino]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 EEU "Create component" 2011-02-24 EBI EEU "Modify aromatic_flag" 2011-06-04 RCSB EEU "Modify descriptor" 2011-06-04 RCSB #