data_DTX # _chem_comp.id DTX _chem_comp.name DIGITOXIGENIN _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H34 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "4-(3,14-DIHYDROXY-10,13-DIMETHYL-HEXADECAHYDRO-CYCLOPENTA[A]PHENANTHREN-17-YL)-5H-FURAN-2-ONE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-05-15 _chem_comp.pdbx_modified_date 2021-03-13 _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 374.514 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DTX _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 ? _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 DTX O23 O23 O 0 1 N N N 14.779 -21.270 37.040 0.496 -0.453 -6.950 O23 DTX 1 DTX C23 C23 C 0 1 N N N 14.040 -22.193 37.027 0.146 -0.190 -5.817 C23 DTX 2 DTX C22 C22 C 0 1 N N N 12.888 -22.536 36.184 1.023 0.330 -4.765 C22 DTX 3 DTX O21 O21 O 0 1 N N N 14.245 -23.214 37.953 -1.105 -0.335 -5.342 O21 DTX 4 DTX C21 C21 C 0 1 N N N 13.226 -24.221 37.736 -1.096 0.082 -3.947 C21 DTX 5 DTX C20 C20 C 0 1 N N N 12.415 -23.743 36.586 0.322 0.506 -3.648 C20 DTX 6 DTX C17 C17 C 0 1 N N R 11.216 -24.514 36.131 0.844 1.025 -2.333 C17 DTX 7 DTX C16 C16 C 0 1 N N N 11.527 -26.055 36.068 -0.048 2.170 -1.822 C16 DTX 8 DTX C13 C13 C 0 1 N N R 9.957 -24.349 36.994 0.780 -0.091 -1.257 C13 DTX 9 DTX C12 C12 C 0 1 N N N 8.746 -24.209 36.026 1.930 0.172 -0.281 C12 DTX 10 DTX C11 C11 C 0 1 N N N 7.392 -24.375 36.710 1.750 -0.640 0.997 C11 DTX 11 DTX C18 C18 C 0 1 N N N 9.980 -23.181 37.974 0.877 -1.485 -1.878 C18 DTX 12 DTX C14 C14 C 0 1 N N S 9.794 -25.751 37.699 -0.565 0.177 -0.567 C14 DTX 13 DTX C15 C15 C 0 1 N N N 10.265 -26.717 36.632 -0.653 1.694 -0.481 C15 DTX 14 DTX O14 O14 O 0 1 N N N 10.813 -25.813 38.750 -1.592 -0.302 -1.438 O14 DTX 15 DTX C8 C8 C 0 1 N N R 8.421 -25.932 38.393 -0.716 -0.514 0.764 C8 DTX 16 DTX C7 C7 C 0 1 N N N 8.385 -27.284 39.104 -2.025 -0.097 1.438 C7 DTX 17 DTX C9 C9 C 0 1 N N S 7.230 -25.765 37.393 0.457 -0.191 1.685 C9 DTX 18 DTX C10 C10 C 0 1 N N S 5.883 -25.978 38.144 0.298 -0.947 3.006 C10 DTX 19 DTX C1 C1 C 0 1 N N N 4.704 -25.787 37.154 1.475 -0.618 3.926 C1 DTX 20 DTX C19 C19 C 0 1 N N N 5.599 -24.897 39.237 0.271 -2.452 2.731 C19 DTX 21 DTX C5 C5 C 0 1 N N R 5.840 -27.393 38.670 -1.009 -0.527 3.679 C5 DTX 22 DTX C6 C6 C 0 1 N N N 6.996 -27.716 39.630 -2.184 -0.855 2.757 C6 DTX 23 DTX C4 C4 C 0 1 N N N 5.907 -28.402 37.509 -0.982 0.974 3.958 C4 DTX 24 DTX C3 C3 C 0 1 N N S 4.835 -28.177 36.457 0.194 1.301 4.880 C3 DTX 25 DTX C2 C2 C 0 1 N N N 4.793 -26.743 35.973 1.502 0.885 4.205 C2 DTX 26 DTX O32 O32 O 0 1 N N N 3.556 -28.539 37.050 0.046 0.591 6.111 O32 DTX 27 DTX H22 H22 H 0 1 N N N 12.437 -21.962 35.357 2.076 0.539 -4.879 H22 DTX 28 DTX H211 1H21 H 0 0 N N N 12.620 -24.444 38.645 -1.389 -0.748 -3.305 H211 DTX 29 DTX H212 2H21 H 0 0 N N N 13.638 -25.247 37.593 -1.772 0.925 -3.804 H212 DTX 30 DTX H17 H17 H 0 1 N N N 10.999 -24.080 35.127 1.870 1.374 -2.450 H17 DTX 31 DTX H161 1H16 H 0 0 N N N 12.469 -26.353 36.585 0.549 3.068 -1.664 H161 DTX 32 DTX H162 2H16 H 0 0 N N N 11.822 -26.421 35.057 -0.844 2.372 -2.540 H162 DTX 33 DTX H121 1H12 H 0 0 N N N 8.843 -24.916 35.169 1.952 1.233 -0.032 H121 DTX 34 DTX H122 2H12 H 0 0 N N N 8.793 -23.241 35.475 2.872 -0.104 -0.753 H122 DTX 35 DTX H111 1H11 H 0 0 N N N 6.557 -24.180 35.997 2.597 -0.467 1.662 H111 DTX 36 DTX H112 2H11 H 0 0 N N N 7.206 -23.549 37.435 1.685 -1.700 0.751 H112 DTX 37 DTX H181 1H18 H 0 0 N N N 10.197 -22.232 37.431 1.778 -1.550 -2.488 H181 DTX 38 DTX H182 2H18 H 0 0 N N N 9.066 -23.061 38.601 0.921 -2.233 -1.086 H182 DTX 39 DTX H183 3H18 H 0 0 N N N 10.883 -23.247 38.625 0.002 -1.667 -2.502 H183 DTX 40 DTX H151 1H15 H 0 0 N N N 10.416 -27.761 36.992 -0.058 2.056 0.357 H151 DTX 41 DTX H152 2H15 H 0 0 N N N 9.495 -26.965 35.865 -1.688 2.022 -0.389 H152 DTX 42 DTX H14O OH14 H 0 0 N N N 10.715 -26.657 39.175 -2.436 -0.046 -1.042 H14O DTX 43 DTX HC8 HC8 H 0 1 N N N 8.297 -25.125 39.152 -0.738 -1.591 0.597 HC8 DTX 44 DTX HC71 1HC7 H 0 0 N N N 9.131 -27.301 39.933 -2.863 -0.331 0.781 HC71 DTX 45 DTX HC72 2HC7 H 0 0 N N N 8.808 -28.076 38.443 -2.007 0.974 1.635 HC72 DTX 46 DTX HC9 HC9 H 0 1 N N N 7.230 -26.533 36.585 0.493 0.882 1.869 HC9 DTX 47 DTX HC11 1HC1 H 0 0 N N N 4.629 -24.728 36.813 1.364 -1.160 4.866 HC11 DTX 48 DTX HC12 2HC1 H 0 0 N N N 3.721 -25.875 37.673 2.407 -0.915 3.445 HC12 DTX 49 DTX H191 1H19 H 0 0 N N N 5.649 -23.872 38.801 0.158 -2.991 3.672 H191 DTX 50 DTX H192 2H19 H 0 0 N N N 4.634 -25.049 39.775 -0.567 -2.686 2.076 H192 DTX 51 DTX H193 3H19 H 0 0 N N N 6.447 -24.833 39.958 1.202 -2.751 2.251 H193 DTX 52 DTX HC5 HC5 H 0 1 N N N 4.878 -27.476 39.228 -1.122 -1.069 4.619 HC5 DTX 53 DTX HC61 1HC6 H 0 0 N N N 6.804 -27.278 40.637 -2.204 -1.927 2.560 HC61 DTX 54 DTX HC62 2HC6 H 0 0 N N N 6.996 -28.799 39.894 -3.117 -0.557 3.237 HC62 DTX 55 DTX HC41 1HC4 H 0 0 N N N 5.874 -29.449 37.891 -1.914 1.272 4.439 HC41 DTX 56 DTX HC42 2HC4 H 0 0 N N N 6.922 -28.407 37.046 -0.869 1.516 3.019 HC42 DTX 57 DTX HC3 HC3 H 0 1 N N N 5.064 -28.806 35.565 0.213 2.373 5.079 HC3 DTX 58 DTX HC21 1HC2 H 0 0 N N N 5.656 -26.503 35.309 2.340 1.118 4.861 HC21 DTX 59 DTX HC22 2HC2 H 0 0 N N N 3.969 -26.576 35.241 1.614 1.426 3.265 HC22 DTX 60 DTX H32O OH32 H 0 0 N N N 2.885 -28.398 36.392 0.806 0.824 6.662 H32O DTX 61 # # 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 DTX O23 C23 DOUB N N 1 DTX C23 C22 SING N N 2 DTX C23 O21 SING N N 3 DTX C22 C20 DOUB N N 4 DTX C22 H22 SING N N 5 DTX O21 C21 SING N N 6 DTX C21 C20 SING N N 7 DTX C21 H211 SING N N 8 DTX C21 H212 SING N N 9 DTX C20 C17 SING N N 10 DTX C17 C16 SING N N 11 DTX C17 C13 SING N N 12 DTX C17 H17 SING N N 13 DTX C16 C15 SING N N 14 DTX C16 H161 SING N N 15 DTX C16 H162 SING N N 16 DTX C13 C12 SING N N 17 DTX C13 C18 SING N N 18 DTX C13 C14 SING N N 19 DTX C12 C11 SING N N 20 DTX C12 H121 SING N N 21 DTX C12 H122 SING N N 22 DTX C11 C9 SING N N 23 DTX C11 H111 SING N N 24 DTX C11 H112 SING N N 25 DTX C18 H181 SING N N 26 DTX C18 H182 SING N N 27 DTX C18 H183 SING N N 28 DTX C14 C15 SING N N 29 DTX C14 O14 SING N N 30 DTX C14 C8 SING N N 31 DTX C15 H151 SING N N 32 DTX C15 H152 SING N N 33 DTX O14 H14O SING N N 34 DTX C8 C7 SING N N 35 DTX C8 C9 SING N N 36 DTX C8 HC8 SING N N 37 DTX C7 C6 SING N N 38 DTX C7 HC71 SING N N 39 DTX C7 HC72 SING N N 40 DTX C9 C10 SING N N 41 DTX C9 HC9 SING N N 42 DTX C10 C1 SING N N 43 DTX C10 C19 SING N N 44 DTX C10 C5 SING N N 45 DTX C1 C2 SING N N 46 DTX C1 HC11 SING N N 47 DTX C1 HC12 SING N N 48 DTX C19 H191 SING N N 49 DTX C19 H192 SING N N 50 DTX C19 H193 SING N N 51 DTX C5 C6 SING N N 52 DTX C5 C4 SING N N 53 DTX C5 HC5 SING N N 54 DTX C6 HC61 SING N N 55 DTX C6 HC62 SING N N 56 DTX C4 C3 SING N N 57 DTX C4 HC41 SING N N 58 DTX C4 HC42 SING N N 59 DTX C3 C2 SING N N 60 DTX C3 O32 SING N N 61 DTX C3 HC3 SING N N 62 DTX C2 HC21 SING N N 63 DTX C2 HC22 SING N N 64 DTX O32 H32O SING N N 65 # # 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 DTX SMILES ACDLabs 10.04 "O=C1OCC(=C1)C2C4(C(O)(CC2)C5CCC3CC(O)CCC3(C)C5CC4)C" DTX SMILES_CANONICAL CACTVS 3.341 "C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4(C)[C@H](CC[C@]34O)C5=CC(=O)OC5" DTX SMILES CACTVS 3.341 "C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]2CC[C]4(C)[CH](CC[C]34O)C5=CC(=O)OC5" DTX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O" DTX SMILES "OpenEye OEToolkits" 1.5.0 "CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=CC(=O)OC5)O)C)O" DTX InChI InChI 1.03 "InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1" DTX InChIKey InChI 1.03 XZTUSOXSLKTKJQ-CESUGQOBSA-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 DTX "SYSTEMATIC NAME" ACDLabs 10.04 "(3alpha,5beta,8alpha)-3,14-dihydroxycard-20(22)-enolide" DTX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5H-furan-2-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DTX "Create component" 2002-05-15 RCSB DTX "Modify descriptor" 2011-06-04 RCSB DTX "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id DTX _pdbx_chem_comp_synonyms.name "4-(3,14-DIHYDROXY-10,13-DIMETHYL-HEXADECAHYDRO-CYCLOPENTA[A]PHENANTHREN-17-YL)-5H-FURAN-2-ONE" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##