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 
# 
