data_5SO # _chem_comp.id 5SO _chem_comp.name "Fusicoccin A-THF derivative" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H48 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-24 _chem_comp.pdbx_modified_date 2016-04-29 _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 536.697 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5SO _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 5EXA _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 5SO C4 C1 C 0 1 N N S -7.968 6.165 17.811 3.795 0.194 -0.546 C4 5SO 1 5SO C5 C2 C 0 1 N N R -8.850 4.865 17.380 3.153 -1.055 0.070 C5 5SO 2 5SO C6 C3 C 0 1 N N N -7.910 3.902 16.670 3.901 -1.399 1.359 C6 5SO 3 5SO C3 C4 C 0 1 N N R -8.691 7.124 18.724 3.078 0.516 -1.857 C3 5SO 4 5SO CAB C5 C 0 1 N N N -13.348 8.039 14.895 -3.160 -4.901 -0.486 CAB 5SO 5 5SO CAZ C6 C 0 1 N N N -12.112 7.342 15.548 -2.464 -3.747 -1.210 CAZ 5SO 6 5SO CAC C7 C 0 1 N N N -10.772 7.884 14.960 -2.608 -3.933 -2.722 CAC 5SO 7 5SO CAX C8 C 0 1 N N N -12.108 5.823 15.294 -3.096 -2.446 -0.803 CAX 5SO 8 5SO CAY C9 C 0 1 N N N -12.333 4.877 16.245 -2.483 -1.443 -0.218 CAY 5SO 9 5SO CAL C10 C 0 1 N N N -11.819 5.313 13.954 -4.532 -2.090 -1.089 CAL 5SO 10 5SO CAO C11 C 0 1 N N N -12.066 3.789 14.043 -4.605 -0.563 -0.963 CAO 5SO 11 5SO CBL C12 C 0 1 N N R -12.064 3.670 15.534 -3.497 -0.378 0.105 CBL 5SO 12 5SO CAG C13 C 0 1 N N N -11.515 2.430 16.247 -4.140 -0.482 1.487 CAG 5SO 13 5SO CAK C14 C 0 1 N N N -13.455 3.092 15.273 -2.867 0.946 -0.172 CAK 5SO 14 5SO CAW C15 C 0 1 N N N -14.776 3.368 15.643 -1.862 1.494 0.454 CAW 5SO 15 5SO CBB C16 C 0 1 N N S -16.029 2.705 15.197 -1.441 2.924 0.109 CBB 5SO 16 5SO CAP C17 C 0 1 N N N -16.275 1.346 15.854 -2.640 3.769 -0.322 CAP 5SO 17 5SO OAR O1 O 0 1 N N N -17.214 0.484 15.095 -2.188 5.057 -0.745 OAR 5SO 18 5SO CAA C18 C 0 1 N N N -17.497 -0.793 15.772 -3.237 5.930 -1.170 CAA 5SO 19 5SO CAM C19 C 0 1 N N N -17.278 3.585 15.691 -0.896 3.436 1.444 CAM 5SO 20 5SO CAN C20 C 0 1 N N N -16.715 4.873 16.222 -1.051 2.283 2.445 CAN 5SO 21 5SO CBG C21 C 0 1 N N S -15.203 4.574 16.406 -0.922 1.048 1.515 CBG 5SO 22 5SO CBA C22 C 0 1 N N R -15.021 4.713 17.970 -0.853 -0.221 2.292 CBA 5SO 23 5SO CAD C23 C 0 1 N N N -14.823 3.440 18.809 -1.751 -0.209 3.536 CAD 5SO 24 5SO CBC C24 C 0 1 N N R -13.845 5.692 18.169 -0.957 -1.530 1.559 CBC 5SO 25 5SO OAH O2 O 0 1 N N N -13.773 5.995 19.601 -2.039 -2.330 2.051 OAH 5SO 26 5SO CBI C25 C 0 1 N N R -12.515 4.975 17.735 -1.000 -1.395 0.054 CBI 5SO 27 5SO O1 O3 O 0 1 N N N -11.544 5.839 18.428 -0.342 -0.267 -0.503 O1 5SO 28 5SO C1 C26 C 0 1 N N R -10.213 5.451 18.693 1.022 -0.506 -0.855 C1 5SO 29 5SO O5 O4 O 0 1 N N N -9.582 4.265 18.484 1.776 -0.787 0.328 O5 5SO 30 5SO O6 O5 O 0 1 N N N -7.551 4.604 15.427 5.291 -1.553 1.045 O6 5SO 31 5SO CBK C27 C 0 1 N N N -6.893 6.010 15.610 5.887 -0.409 0.431 CBK 5SO 32 5SO CAE C28 C 0 1 N N N -7.037 6.770 14.279 7.345 -0.720 0.087 CAE 5SO 33 5SO CAF C29 C 0 1 N N N -5.372 5.904 15.963 5.835 0.773 1.401 CAF 5SO 34 5SO O4 O6 O 0 1 N N N -7.521 6.892 16.655 5.181 -0.069 -0.768 O4 5SO 35 5SO O3 O7 O 0 1 N N N -7.796 7.968 19.292 3.628 1.705 -2.427 O3 5SO 36 5SO C2 C30 C 0 1 N N R -9.441 6.306 19.769 1.589 0.730 -1.556 C2 5SO 37 5SO O2 O8 O 0 1 N N N -10.245 7.167 20.495 0.883 0.950 -2.778 O2 5SO 38 5SO H1 H1 H 0 1 N N N -7.089 5.782 18.351 3.691 1.033 0.141 H1 5SO 39 5SO H2 H2 H 0 1 N N N -9.579 5.221 16.637 3.236 -1.888 -0.628 H2 5SO 40 5SO H3 H3 H 0 1 N N N -8.418 2.952 16.449 3.775 -0.594 2.083 H3 5SO 41 5SO H4 H4 H 0 1 N N N -7.016 3.707 17.281 3.512 -2.329 1.773 H4 5SO 42 5SO H5 H5 H 0 1 N N N -9.428 7.683 18.129 3.198 -0.314 -2.554 H5 5SO 43 5SO H6 H6 H 0 1 N N N -14.272 7.633 15.333 -2.702 -5.845 -0.781 H6 5SO 44 5SO H7 H7 H 0 1 N N N -13.299 9.122 15.081 -3.058 -4.768 0.591 H7 5SO 45 5SO H8 H8 H 0 1 N N N -13.343 7.853 13.811 -4.217 -4.912 -0.752 H8 5SO 46 5SO H9 H9 H 0 1 N N N -12.128 7.528 16.632 -1.407 -3.737 -0.945 H9 5SO 47 5SO H10 H10 H 0 1 N N N -9.926 7.372 15.442 -3.665 -3.944 -2.988 H10 5SO 48 5SO H11 H11 H 0 1 N N N -10.745 7.697 13.876 -2.112 -3.111 -3.238 H11 5SO 49 5SO H12 H12 H 0 1 N N N -10.701 8.966 15.147 -2.149 -4.877 -3.017 H12 5SO 50 5SO H13 H13 H 0 1 N N N -10.774 5.520 13.679 -4.792 -2.391 -2.101 H13 5SO 51 5SO H14 H14 H 0 1 N N N -12.491 5.771 13.213 -5.186 -2.560 -0.363 H14 5SO 52 5SO H15 H15 H 0 1 N N N -13.030 3.496 13.602 -4.325 -0.073 -1.885 H15 5SO 53 5SO H16 H16 H 0 1 N N N -11.257 3.207 13.577 -5.560 -0.240 -0.573 H16 5SO 54 5SO H17 H17 H 0 1 N N N -11.613 2.558 17.335 -4.854 -1.306 1.494 H17 5SO 55 5SO H18 H18 H 0 1 N N N -12.083 1.543 15.930 -3.368 -0.665 2.235 H18 5SO 56 5SO H19 H19 H 0 1 N N N -10.454 2.298 15.988 -4.657 0.449 1.719 H19 5SO 57 5SO H20 H20 H 0 1 N N N -13.404 2.232 14.622 -3.286 1.498 -1.036 H20 5SO 58 5SO H21 H21 H 0 1 N N N -16.058 2.612 14.101 -0.670 2.907 -0.657 H21 5SO 59 5SO H22 H22 H 0 1 N N N -16.691 1.515 16.858 -3.155 3.276 -1.146 H22 5SO 60 5SO H23 H23 H 0 1 N N N -15.312 0.821 15.940 -3.326 3.882 0.518 H23 5SO 61 5SO H24 H24 H 0 1 N N N -18.196 -1.385 15.163 -2.812 6.886 -1.475 H24 5SO 62 5SO H25 H25 H 0 1 N N N -16.560 -1.354 15.903 -3.764 5.481 -2.012 H25 5SO 63 5SO H26 H26 H 0 1 N N N -17.946 -0.594 16.756 -3.934 6.088 -0.348 H26 5SO 64 5SO H27 H27 H 0 1 N N N -17.957 3.786 14.849 0.156 3.696 1.341 H27 5SO 65 5SO H28 H28 H 0 1 N N N -17.825 3.055 16.484 -1.470 4.297 1.778 H28 5SO 66 5SO H29 H29 H 0 1 N N N -16.867 5.692 15.503 -0.248 2.291 3.169 H29 5SO 67 5SO H30 H30 H 0 1 N N N -17.181 5.137 17.183 -2.032 2.318 2.900 H30 5SO 68 5SO H31 H31 H 0 1 N N N -14.669 5.430 15.967 0.107 1.183 1.069 H31 5SO 69 5SO H32 H32 H 0 1 N N N -15.925 5.213 18.349 0.195 -0.232 2.736 H32 5SO 70 5SO H33 H33 H 0 1 N N N -14.713 3.712 19.869 -2.709 0.249 3.289 H33 5SO 71 5SO H34 H34 H 0 1 N N N -15.696 2.782 18.688 -1.914 -1.232 3.876 H34 5SO 72 5SO H35 H35 H 0 1 N N N -13.918 2.914 18.470 -1.268 0.364 4.328 H35 5SO 73 5SO H36 H36 H 0 1 N N N -13.996 6.602 17.570 -0.032 -2.117 1.807 H36 5SO 74 5SO H37 H37 H 0 1 N N N -14.573 6.429 19.874 -2.136 -3.181 1.602 H37 5SO 75 5SO H38 H38 H 0 1 N N N -12.500 3.967 18.174 -0.513 -2.296 -0.396 H38 5SO 76 5SO H39 H39 H 0 1 N N N -9.775 5.967 17.826 1.077 -1.361 -1.530 H39 5SO 77 5SO H40 H40 H 0 1 N N N -6.582 7.767 14.374 7.384 -1.564 -0.601 H40 5SO 78 5SO H41 H41 H 0 1 N N N -6.528 6.210 13.480 7.801 0.152 -0.382 H41 5SO 79 5SO H42 H42 H 0 1 N N N -8.103 6.876 14.031 7.888 -0.968 0.998 H42 5SO 80 5SO H43 H43 H 0 1 N N N -5.252 5.363 16.913 6.382 0.521 2.309 H43 5SO 81 5SO H44 H44 H 0 1 N N N -4.847 5.361 15.163 6.289 1.647 0.933 H44 5SO 82 5SO H45 H45 H 0 1 N N N -4.947 6.914 16.061 4.797 0.993 1.651 H45 5SO 83 5SO H46 H46 H 0 1 N N N -8.251 8.572 19.867 3.218 1.967 -3.262 H46 5SO 84 5SO H47 H47 H 0 1 N N N -8.768 5.682 20.375 1.472 1.599 -0.909 H47 5SO 85 5SO H48 H48 H 0 1 N N N -9.714 7.646 21.120 -0.066 1.093 -2.664 H48 5SO 86 # 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 5SO CAL CAO SING N N 1 5SO CAL CAX SING N N 2 5SO CAO CBL SING N N 3 5SO CAE CBK SING N N 4 5SO CAB CAZ SING N N 5 5SO CAC CAZ SING N N 6 5SO OAR CAA SING N N 7 5SO OAR CAP SING N N 8 5SO CBB CAW SING N N 9 5SO CBB CAM SING N N 10 5SO CBB CAP SING N N 11 5SO CAK CBL SING N N 12 5SO CAK CAW DOUB N E 13 5SO CAX CAZ SING N N 14 5SO CAX CAY DOUB N N 15 5SO O6 CBK SING N N 16 5SO O6 C6 SING N N 17 5SO CBL CAY SING N N 18 5SO CBL CAG SING N N 19 5SO CBK CAF SING N N 20 5SO CBK O4 SING N N 21 5SO CAW CBG SING N N 22 5SO CAM CAN SING N N 23 5SO CAN CBG SING N N 24 5SO CAY CBI SING N N 25 5SO CBG CBA SING N N 26 5SO O4 C4 SING N N 27 5SO C6 C5 SING N N 28 5SO C5 C4 SING N N 29 5SO C5 O5 SING N N 30 5SO CBI CBC SING N N 31 5SO CBI O1 SING N N 32 5SO C4 C3 SING N N 33 5SO CBA CBC SING N N 34 5SO CBA CAD SING N N 35 5SO CBC OAH SING N N 36 5SO O1 C1 SING N N 37 5SO O5 C1 SING N N 38 5SO C1 C2 SING N N 39 5SO C3 O3 SING N N 40 5SO C3 C2 SING N N 41 5SO C2 O2 SING N N 42 5SO C4 H1 SING N N 43 5SO C5 H2 SING N N 44 5SO C6 H3 SING N N 45 5SO C6 H4 SING N N 46 5SO C3 H5 SING N N 47 5SO CAB H6 SING N N 48 5SO CAB H7 SING N N 49 5SO CAB H8 SING N N 50 5SO CAZ H9 SING N N 51 5SO CAC H10 SING N N 52 5SO CAC H11 SING N N 53 5SO CAC H12 SING N N 54 5SO CAL H13 SING N N 55 5SO CAL H14 SING N N 56 5SO CAO H15 SING N N 57 5SO CAO H16 SING N N 58 5SO CAG H17 SING N N 59 5SO CAG H18 SING N N 60 5SO CAG H19 SING N N 61 5SO CAK H20 SING N N 62 5SO CBB H21 SING N N 63 5SO CAP H22 SING N N 64 5SO CAP H23 SING N N 65 5SO CAA H24 SING N N 66 5SO CAA H25 SING N N 67 5SO CAA H26 SING N N 68 5SO CAM H27 SING N N 69 5SO CAM H28 SING N N 70 5SO CAN H29 SING N N 71 5SO CAN H30 SING N N 72 5SO CBG H31 SING N N 73 5SO CBA H32 SING N N 74 5SO CAD H33 SING N N 75 5SO CAD H34 SING N N 76 5SO CAD H35 SING N N 77 5SO CBC H36 SING N N 78 5SO OAH H37 SING N N 79 5SO CBI H38 SING N N 80 5SO C1 H39 SING N N 81 5SO CAE H40 SING N N 82 5SO CAE H41 SING N N 83 5SO CAE H42 SING N N 84 5SO CAF H43 SING N N 85 5SO CAF H44 SING N N 86 5SO CAF H45 SING N N 87 5SO O3 H46 SING N N 88 5SO C2 H47 SING N N 89 5SO O2 H48 SING N N 90 # 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 5SO InChI InChI 1.03 "InChI=1S/C30H48O8/c1-15(2)18-10-11-30(6)12-20-17(13-34-7)8-9-19(20)16(3)23(31)27(22(18)30)37-28-25(33)24(32)26-21(36-28)14-35-29(4,5)38-26/h12,15-17,19,21,23-28,31-33H,8-11,13-14H2,1-7H3/b20-12-/t16-,17-,19+,21-,23-,24-,25-,26-,27-,28+,30-/m1/s1" 5SO InChIKey InChI 1.03 LOAPHXVWCJVEPY-FNWYVXGSSA-N 5SO SMILES_CANONICAL CACTVS 3.385 "COC[C@H]/1CC[C@H]2[C@@H](C)[C@@H](O)[C@H](O[C@@H]3O[C@@H]4COC(C)(C)O[C@H]4[C@H](O)[C@H]3O)C5=C(CC[C@]5(C)\C=C/12)C(C)C" 5SO SMILES CACTVS 3.385 "COC[CH]1CC[CH]2[CH](C)[CH](O)[CH](O[CH]3O[CH]4COC(C)(C)O[CH]4[CH](O)[CH]3O)C5=C(CC[C]5(C)C=C12)C(C)C" 5SO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C[C@@H]1[C@@H]\2CC[C@@H](/C2=C/[C@]3(CCC(=C3[C@H]([C@@H]1O)O[C@H]4[C@@H]([C@H]([C@H]5[C@H](O4)COC(O5)(C)C)O)O)C(C)C)C)COC" 5SO SMILES "OpenEye OEToolkits" 2.0.4 "CC1C2CCC(C2=CC3(CCC(=C3C(C1O)OC4C(C(C5C(O4)COC(O5)(C)C)O)O)C(C)C)C)COC" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5SO "Create component" 2015-11-24 EBI 5SO "Initial release" 2016-05-04 RCSB #