data_FUA # _chem_comp.id FUA _chem_comp.name "FUSIDIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H48 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 516.709 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FUA _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 1QCA _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 FUA C1 C1 C 0 1 N N N -0.241 16.471 15.977 -1.913 0.274 3.816 C1 FUA 1 FUA C2 C2 C 0 1 N N N -1.218 16.002 17.080 -2.208 0.461 5.303 C2 FUA 2 FUA C3 C3 C 0 1 N N R -1.729 14.601 16.969 -1.178 -0.273 6.156 C3 FUA 3 FUA C4 C4 C 0 1 N N S -0.609 13.555 16.485 0.241 0.169 5.804 C4 FUA 4 FUA C5 C5 C 0 1 N N S 0.198 14.168 15.394 0.495 -0.060 4.307 C5 FUA 5 FUA C6 C6 C 0 1 N N N 0.979 13.137 14.614 1.937 0.274 3.969 C6 FUA 6 FUA C7 C7 C 0 1 N N N 1.878 13.669 13.463 2.188 0.492 2.481 C7 FUA 7 FUA C8 C8 C 0 1 N N S 1.610 15.144 13.112 1.050 -0.057 1.621 C8 FUA 8 FUA C9 C9 C 0 1 N N S 1.757 15.996 14.416 -0.233 0.675 1.992 C9 FUA 9 FUA C10 C10 C 0 1 N N S 0.850 15.480 15.628 -0.497 0.753 3.486 C10 FUA 10 FUA C11 C11 C 0 1 N N R 1.538 17.554 14.062 -1.434 0.278 1.157 C11 FUA 11 FUA C12 C12 C 0 1 N N N 2.600 18.024 13.063 -1.129 0.469 -0.342 C12 FUA 12 FUA C13 C13 C 0 1 N N S 2.561 17.196 11.745 0.113 -0.316 -0.676 C13 FUA 13 FUA C14 C14 C 0 1 N N S 2.733 15.693 12.073 1.321 0.196 0.147 C14 FUA 14 FUA C15 C15 C 0 1 N N N 2.712 15.110 10.700 2.462 -0.621 -0.483 C15 FUA 15 FUA C16 C16 C 0 1 N N S 3.415 16.126 9.773 2.096 -0.621 -1.994 C16 FUA 16 FUA C17 C17 C 0 1 N N N 3.431 17.430 10.591 0.631 -0.207 -2.089 C17 FUA 17 FUA C18 C18 C 0 1 N N N -1.416 12.351 16.160 1.227 -0.684 6.614 C18 FUA 18 FUA C19 C19 C 0 1 N N N 1.763 15.260 16.881 -0.389 2.240 3.881 C19 FUA 19 FUA C20 C20 C 0 1 N N N 0.262 15.298 12.559 0.941 -1.570 1.840 C20 FUA 20 FUA C21 C21 C 0 1 N N N 4.224 15.523 12.473 1.581 1.681 -0.135 C21 FUA 21 FUA C22 C22 C 0 1 N N N 4.229 18.359 10.092 -0.042 0.163 -3.170 C22 FUA 22 FUA C23 C23 C 0 1 N N N 4.412 19.703 10.761 -1.431 0.730 -3.034 C23 FUA 23 FUA C24 C24 C 0 1 N N N 5.574 20.624 10.397 -2.456 -0.400 -3.143 C24 FUA 24 FUA C25 C25 C 0 1 N N N 6.013 21.704 11.320 -3.848 0.178 -3.110 C25 FUA 25 FUA C26 C26 C 0 1 N N N 5.303 22.578 11.838 -4.707 -0.129 -4.049 C26 FUA 26 FUA C27 C27 C 0 1 N N N 5.433 23.775 12.854 -6.037 0.577 -4.115 C27 FUA 27 FUA C28 C28 C 0 1 N N N 3.727 22.682 11.535 -4.367 -1.190 -5.064 C28 FUA 28 FUA C29 C29 C 0 1 N N N 5.018 18.141 8.880 0.566 0.021 -4.499 C29 FUA 29 FUA C31 C31 C 0 1 N N N 5.392 14.977 8.903 4.064 -0.109 -3.304 C31 FUA 30 FUA C32 C32 C 0 1 N N N 6.789 14.863 9.119 4.876 0.836 -4.151 C32 FUA 31 FUA O1 O1 O 0 1 N N N 0.237 17.607 13.451 -1.825 -1.071 1.383 O1 FUA 32 FUA O2 O2 O 0 1 N N N 4.879 15.857 9.796 2.935 0.315 -2.716 O2 FUA 33 FUA O3 O3 O 0 1 N N N 4.748 14.423 8.139 4.431 -1.251 -3.153 O3 FUA 34 FUA O4 O4 O 0 1 N N N 6.207 18.577 8.828 1.638 -0.538 -4.620 O4 FUA 35 FUA O5 O5 O 0 1 N N N 4.605 17.615 7.774 -0.063 0.511 -5.585 O5 FUA 36 FUA O6 O6 O 0 1 N N N -2.851 14.620 16.041 -1.303 -1.683 5.952 O6 FUA 37 FUA H11A 1H1 H 0 0 N N N -0.805 16.761 15.060 -1.999 -0.787 3.574 H11A FUA 38 FUA H12 2H1 H 0 1 N N N 0.205 17.455 16.250 -2.638 0.840 3.231 H12 FUA 39 FUA H21 1H2 H 0 1 N N N -0.752 16.152 18.081 -3.201 0.036 5.514 H21 FUA 40 FUA H22 2H2 H 0 1 N N N -2.076 16.710 17.145 -2.237 1.514 5.567 H22 FUA 41 FUA H3 H3 H 0 1 N N N -2.042 14.251 17.980 -1.366 -0.054 7.213 H3 FUA 42 FUA H4 H4 H 0 1 N N N 0.179 13.270 17.219 0.388 1.210 6.070 H4 FUA 43 FUA H5 H5 H 0 1 N N N -0.576 14.560 14.695 0.310 -1.131 4.144 H5 FUA 44 FUA H61 1H6 H 0 1 N N N 1.591 12.522 15.314 2.243 1.176 4.514 H61 FUA 45 FUA H62 2H6 H 0 1 N N N 0.283 12.361 14.217 2.592 -0.542 4.306 H62 FUA 46 FUA H71 1H7 H 0 1 N N N 2.956 13.507 13.695 2.312 1.563 2.307 H71 FUA 47 FUA H72 2H7 H 0 1 N N N 1.786 13.023 12.558 3.120 -0.010 2.199 H72 FUA 48 FUA H9 H9 H 0 1 N N N 2.795 15.867 14.800 -0.059 1.753 1.720 H9 FUA 49 FUA H11 H11 H 0 1 N N N 1.617 18.207 14.962 -2.276 0.933 1.408 H11 FUA 50 FUA H121 1H12 H 0 0 N N N 2.510 19.116 12.858 -1.975 0.082 -0.922 H121 FUA 51 FUA H122 2H12 H 0 0 N N N 3.617 18.014 13.518 -1.009 1.526 -0.565 H122 FUA 52 FUA H13 H13 H 0 1 N N N 1.576 17.572 11.380 -0.066 -1.376 -0.480 H13 FUA 53 FUA H151 1H15 H 0 0 N N N 3.156 14.088 10.649 2.512 -1.637 -0.108 H151 FUA 54 FUA H152 2H15 H 0 0 N N N 1.688 14.835 10.354 3.418 -0.111 -0.326 H152 FUA 55 FUA H16 H16 H 0 1 N N N 2.941 16.118 8.763 2.223 -1.626 -2.402 H16 FUA 56 FUA H181 1H18 H 0 0 N N N -0.638 11.625 15.824 1.042 -0.542 7.679 H181 FUA 57 FUA H182 2H18 H 0 0 N N N -2.071 11.988 16.985 1.092 -1.735 6.359 H182 FUA 58 FUA H183 3H18 H 0 0 N N N -2.243 12.522 15.432 2.248 -0.381 6.380 H183 FUA 59 FUA H191 1H19 H 0 0 N N N 2.566 14.530 16.624 -0.582 2.347 4.949 H191 FUA 60 FUA H192 2H19 H 0 0 N N N 2.172 16.217 17.280 0.613 2.604 3.655 H192 FUA 61 FUA H193 3H19 H 0 0 N N N 1.181 14.950 17.780 -1.121 2.819 3.320 H193 FUA 62 FUA H201 1H20 H 0 0 N N N 0.067 16.366 12.304 0.859 -1.777 2.907 H201 FUA 63 FUA H202 2H20 H 0 0 N N N 0.091 14.625 11.686 0.056 -1.948 1.327 H202 FUA 64 FUA H203 3H20 H 0 0 N N N -0.517 14.884 13.241 1.829 -2.060 1.442 H203 FUA 65 FUA H211 1H21 H 0 0 N N N 4.994 15.899 11.760 1.621 1.844 -1.212 H211 FUA 66 FUA H212 2H21 H 0 0 N N N 4.391 15.983 13.474 0.776 2.278 0.292 H212 FUA 67 FUA H213 3H21 H 0 0 N N N 4.424 14.450 12.699 2.530 1.975 0.312 H213 FUA 68 FUA H231 1H23 H 0 0 N N N 3.465 20.279 10.637 -1.531 1.219 -2.065 H231 FUA 69 FUA H232 2H23 H 0 0 N N N 4.438 19.536 11.863 -1.606 1.457 -3.827 H232 FUA 70 FUA H241 1H24 H 0 0 N N N 6.459 19.988 10.162 -2.308 -0.936 -4.080 H241 FUA 71 FUA H242 2H24 H 0 0 N N N 5.353 21.084 9.405 -2.329 -1.088 -2.307 H242 FUA 72 FUA H25 H25 H 0 1 N N N 7.038 21.887 11.681 -4.136 0.846 -2.312 H25 FUA 73 FUA H271 1H27 H 0 0 N N N 4.794 24.561 13.320 -6.612 0.190 -4.956 H271 FUA 74 FUA H272 2H27 H 0 0 N N N 5.878 23.276 13.746 -6.586 0.405 -3.189 H272 FUA 75 FUA H273 3H27 H 0 0 N N N 6.252 24.379 12.399 -5.873 1.646 -4.248 H273 FUA 76 FUA H281 1H28 H 0 0 N N N 3.088 23.468 12.001 -3.416 -1.653 -4.801 H281 FUA 77 FUA H282 2H28 H 0 0 N N N 3.596 22.747 10.429 -5.150 -1.948 -5.074 H282 FUA 78 FUA H283 3H28 H 0 0 N N N 3.269 21.691 11.764 -4.289 -0.736 -6.052 H283 FUA 79 FUA H321 1H32 H 0 0 N N N 7.211 14.138 8.384 5.750 0.316 -4.541 H321 FUA 80 FUA H322 2H32 H 0 0 N N N 7.305 15.850 9.087 4.266 1.195 -4.980 H322 FUA 81 FUA H323 3H32 H 0 0 N N N 7.035 14.592 10.172 5.197 1.682 -3.544 H323 FUA 82 FUA HO1 HO1 H 0 1 N N N 0.108 18.524 13.242 -2.591 -1.238 0.817 HO1 FUA 83 FUA HO5 HO5 H 0 1 N N N 5.117 17.473 6.986 0.337 0.418 -6.460 HO5 FUA 84 FUA HO6 HO6 H 0 1 N N N -3.175 13.730 15.970 -2.211 -1.919 6.185 HO6 FUA 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 FUA C1 C2 SING N N 1 FUA C1 C10 SING N N 2 FUA C1 H11A SING N N 3 FUA C1 H12 SING N N 4 FUA C2 C3 SING N N 5 FUA C2 H21 SING N N 6 FUA C2 H22 SING N N 7 FUA C3 C4 SING N N 8 FUA C3 O6 SING N N 9 FUA C3 H3 SING N N 10 FUA C4 C5 SING N N 11 FUA C4 C18 SING N N 12 FUA C4 H4 SING N N 13 FUA C5 C6 SING N N 14 FUA C5 C10 SING N N 15 FUA C5 H5 SING N N 16 FUA C6 C7 SING N N 17 FUA C6 H61 SING N N 18 FUA C6 H62 SING N N 19 FUA C7 C8 SING N N 20 FUA C7 H71 SING N N 21 FUA C7 H72 SING N N 22 FUA C8 C9 SING N N 23 FUA C8 C14 SING N N 24 FUA C8 C20 SING N N 25 FUA C9 C10 SING N N 26 FUA C9 C11 SING N N 27 FUA C9 H9 SING N N 28 FUA C10 C19 SING N N 29 FUA C11 C12 SING N N 30 FUA C11 O1 SING N N 31 FUA C11 H11 SING N N 32 FUA C12 C13 SING N N 33 FUA C12 H121 SING N N 34 FUA C12 H122 SING N N 35 FUA C13 C14 SING N N 36 FUA C13 C17 SING N N 37 FUA C13 H13 SING N N 38 FUA C14 C15 SING N N 39 FUA C14 C21 SING N N 40 FUA C15 C16 SING N N 41 FUA C15 H151 SING N N 42 FUA C15 H152 SING N N 43 FUA C16 C17 SING N N 44 FUA C16 O2 SING N N 45 FUA C16 H16 SING N N 46 FUA C17 C22 DOUB N Z 47 FUA C18 H181 SING N N 48 FUA C18 H182 SING N N 49 FUA C18 H183 SING N N 50 FUA C19 H191 SING N N 51 FUA C19 H192 SING N N 52 FUA C19 H193 SING N N 53 FUA C20 H201 SING N N 54 FUA C20 H202 SING N N 55 FUA C20 H203 SING N N 56 FUA C21 H211 SING N N 57 FUA C21 H212 SING N N 58 FUA C21 H213 SING N N 59 FUA C22 C23 SING N N 60 FUA C22 C29 SING N N 61 FUA C23 C24 SING N N 62 FUA C23 H231 SING N N 63 FUA C23 H232 SING N N 64 FUA C24 C25 SING N N 65 FUA C24 H241 SING N N 66 FUA C24 H242 SING N N 67 FUA C25 C26 DOUB N N 68 FUA C25 H25 SING N N 69 FUA C26 C27 SING N N 70 FUA C26 C28 SING N N 71 FUA C27 H271 SING N N 72 FUA C27 H272 SING N N 73 FUA C27 H273 SING N N 74 FUA C28 H281 SING N N 75 FUA C28 H282 SING N N 76 FUA C28 H283 SING N N 77 FUA C29 O4 DOUB N N 78 FUA C29 O5 SING N N 79 FUA C31 C32 SING N N 80 FUA C31 O2 SING N N 81 FUA C31 O3 DOUB N N 82 FUA C32 H321 SING N N 83 FUA C32 H322 SING N N 84 FUA C32 H323 SING N N 85 FUA O1 HO1 SING N N 86 FUA O5 HO5 SING N N 87 FUA O6 HO6 SING N N 88 # 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 FUA SMILES ACDLabs 10.04 "O=C(O)/C(=C2/C1CC(O)C3C(C1(CC2OC(=O)C)C)(C)CCC4C(C)C(O)CCC34C)CC\C=C(/C)C" FUA SMILES_CANONICAL CACTVS 3.341 "C[C@@H]1[C@H](O)CC[C@@]2(C)[C@H]1CC[C@@]3(C)[C@H]2[C@H](O)C[C@H]4\C([C@H](C[C@]34C)OC(C)=O)=C(/CCC=C(C)C)C(O)=O" FUA SMILES CACTVS 3.341 "C[CH]1[CH](O)CC[C]2(C)[CH]1CC[C]3(C)[CH]2[CH](O)C[CH]4C([CH](C[C]34C)OC(C)=O)=C(CCC=C(C)C)C(O)=O" FUA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H]1[C@@H]2CC[C@]3([C@H]([C@]2(CC[C@H]1O)C)[C@@H](C[C@@H]\4[C@@]3(C[C@@H](/C4=C(/CCC=C(C)C)\C(=O)O)OC(=O)C)C)O)C" FUA SMILES "OpenEye OEToolkits" 1.5.0 "CC1C2CCC3(C(C2(CCC1O)C)C(CC4C3(CC(C4=C(CCC=C(C)C)C(=O)O)OC(=O)C)C)O)C" FUA InChI InChI 1.03 "InChI=1S/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)/b26-20-/t18-,21-,22-,23+,24+,25-,27-,29-,30-,31-/m0/s1" FUA InChIKey InChI 1.03 IECPWNUMDGFDKC-MZJAQBGESA-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 FUA "SYSTEMATIC NAME" ACDLabs 10.04 "(2Z)-2-[(3beta,4beta,5alpha,8alpha,9beta,11beta,13alpha,16beta,17Z)-16-(acetyloxy)-3,11-dihydroxy-4,8,10,14-tetramethylgonan-17-ylidene]-6-methylhept-5-enoic acid" FUA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2Z)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methyl-hept-5-enoic 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 FUA "Create component" 1999-07-08 EBI FUA "Modify descriptor" 2011-06-04 RCSB #