data_FKP
# 
_chem_comp.id                                    FKP 
_chem_comp.name                                  METHYLPIPERAZINOFORSKOLIN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H50 N2 O7" 
_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                        550.727 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FKP 
_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        1AZS 
_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 
FKP C1   C1   C 0 1 N N S 42.936 -12.583 51.994 1.167  0.326  -5.406 C1   FKP 1  
FKP O2   O2   O 0 1 N N N 42.797 -13.734 51.160 0.928  1.731  -5.371 O2   FKP 2  
FKP C2   C2   C 0 1 N N N 43.917 -12.928 53.148 2.640  0.098  -5.751 C2   FKP 3  
FKP C3   C3   C 0 1 N N N 45.323 -13.326 52.590 3.518  0.818  -4.734 C3   FKP 4  
FKP C4   C4   C 0 1 N N N 45.925 -12.137 51.795 3.241  0.341  -3.306 C4   FKP 5  
FKP C5   C5   C 0 1 N N S 44.961 -11.796 50.610 1.763  0.314  -2.985 C5   FKP 6  
FKP C6   C6   C 0 1 N N S 45.579 -10.637 49.724 1.444  -0.204 -1.593 C6   FKP 7  
FKP O3   O3   O 0 1 N N N 45.834 -9.417  50.432 1.725  -1.587 -1.423 O3   FKP 8  
FKP C7   C7   C 0 1 N N S 44.580 -10.385 48.546 -0.010 0.090  -1.230 C7   FKP 9  
FKP O4   O4   O 0 1 N N N 45.086 -9.333  47.720 -0.309 -0.499 0.065  O4   FKP 10 
FKP C8   C8   C 0 1 N N R 43.152 -9.959  48.966 -0.996 -0.457 -2.265 C8   FKP 11 
FKP O1   O1   O 0 1 N N N 42.388 -9.820  47.755 -2.274 0.100  -1.987 O1   FKP 12 
FKP C9   C9   C 0 1 N N S 42.608 -11.105 49.834 -0.583 -0.020 -3.669 C9   FKP 13 
FKP O6   O6   O 0 1 N N N 42.599 -12.280 49.005 -0.792 1.414  -3.720 O6   FKP 14 
FKP C10  C10  C 0 1 N N R 43.479 -11.406 51.139 0.858  -0.312 -4.041 C10  FKP 15 
FKP C11  C11  C 0 1 N N N 41.140 -10.726 50.170 -1.593 -0.644 -4.610 C11  FKP 16 
FKP O7   O7   O 0 1 N N N 40.618 -11.069 51.218 -1.319 -1.404 -5.501 O7   FKP 17 
FKP C12  C12  C 0 1 N N N 40.321 -9.888  49.158 -3.025 -0.211 -4.358 C12  FKP 18 
FKP C13  C13  C 0 1 N N R 40.985 -9.569  47.785 -3.334 -0.118 -2.869 C13  FKP 19 
FKP C14  C14  C 0 1 N N N 40.336 -10.430 46.744 -4.288 1.071  -2.708 C14  FKP 20 
FKP C15  C15  C 0 1 N N N 40.853 -11.603 46.375 -3.946 2.088  -1.957 C15  FKP 21 
FKP C16  C16  C 0 1 N N N 40.697 -8.117  47.380 -4.155 -1.355 -2.458 C16  FKP 22 
FKP C17  C17  C 0 1 N N N 43.261 -8.560  49.621 -1.088 -1.974 -2.114 C17  FKP 23 
FKP C18  C18  C 0 1 N N N 47.282 -12.640 51.287 3.918  1.376  -2.373 C18  FKP 24 
FKP C19  C19  C 0 1 N N N 46.243 -11.097 52.873 3.946  -0.995 -3.080 C19  FKP 25 
FKP C20  C20  C 0 1 N N N 43.510 -10.168 52.076 1.112  -1.813 -4.188 C20  FKP 26 
FKP C21  C21  C 0 1 N N N 46.285 -9.555  47.163 -0.093 0.203  1.189  C21  FKP 27 
FKP O5   O5   O 0 1 N N N 46.496 -10.555 46.513 0.350  1.325  1.123  O5   FKP 28 
FKP C22  C22  C 0 1 N N N 47.346 -8.459  47.405 -0.403 -0.407 2.531  C22  FKP 29 
FKP C23  C23  C 0 1 N N N 47.973 -8.342  48.852 -0.068 0.594  3.637  C23  FKP 30 
FKP C24  C24  C 0 1 N N N 48.848 -9.573  49.269 -0.383 -0.025 5.000  C24  FKP 31 
FKP C25  C25  C 0 1 N N N 50.045 -9.239  50.227 -0.048 0.977  6.106  C25  FKP 32 
FKP N1   N1   N 0 1 N N N 49.942 -9.889  51.579 -0.351 0.382  7.414  N1   FKP 33 
FKP C26  C26  C 0 1 N N N 49.754 -8.790  52.574 -0.009 1.390  8.426  C26  FKP 34 
FKP C27  C27  C 0 1 N N N 49.800 -9.311  54.040 -0.183 0.795  9.824  C27  FKP 35 
FKP N2   N2   N 0 1 N N N 51.084 -9.968  54.336 0.749  -0.323 10.004 N2   FKP 36 
FKP C28  C28  C 0 1 N N N 51.224 -11.137 53.416 0.407  -1.331 8.993  C28  FKP 37 
FKP C29  C29  C 0 1 N N N 51.161 -10.716 51.906 0.581  -0.736 7.595  C29  FKP 38 
FKP C30  C30  C 0 1 N N N 51.068 -10.343 55.758 0.447  -0.918 11.312 C30  FKP 39 
FKP H1   H1   H 0 1 N N N 41.954 -12.283 52.429 0.538  -0.134 -6.167 H1   FKP 40 
FKP HO2  HO2  H 0 1 N N N 42.197 -13.523 50.454 1.140  2.073  -6.250 HO2  FKP 41 
FKP H21  1H2  H 0 1 N N N 43.988 -12.097 53.888 2.829  0.530  -6.747 H21  FKP 42 
FKP H22  2H2  H 0 1 N N N 43.502 -13.717 53.817 2.882  -0.954 -5.801 H22  FKP 43 
FKP H31  1H3  H 0 1 N N N 46.008 -13.683 53.393 3.340  1.893  -4.796 H31  FKP 44 
FKP H32  2H3  H 0 1 N N N 45.285 -14.260 51.983 4.571  0.629  -4.972 H32  FKP 45 
FKP H5   H5   H 0 1 N N N 44.850 -12.707 49.976 1.456  1.400  -2.958 H5   FKP 46 
FKP H6   H6   H 0 1 N N N 46.582 -10.968 49.369 2.067  0.345  -0.861 H6   FKP 47 
FKP HO3  HO3  H 0 1 N N N 46.204 -8.722  49.900 1.561  -1.793 -0.493 HO3  FKP 48 
FKP H7   H7   H 0 1 N N N 44.499 -11.369 48.028 -0.147 1.174  -1.157 H7   FKP 49 
FKP HO6  HO6  H 0 1 N N N 42.262 -12.988 49.541 -1.715 1.572  -3.480 HO6  FKP 50 
FKP H121 1H12 H 0 0 N N N 39.334 -10.378 48.985 -3.187 0.767  -4.826 H121 FKP 51 
FKP H122 2H12 H 0 0 N N N 39.999 -8.936  49.642 -3.703 -0.927 -4.832 H122 FKP 52 
FKP H14  H14  H 0 1 N N N 39.405 -10.180 46.207 -5.243 1.070  -3.213 H14  FKP 53 
FKP H151 1H15 H 0 0 N N N 41.784 -11.852 46.911 -4.618 2.926  -1.843 H151 FKP 54 
FKP H152 2H15 H 0 0 N N N 40.375 -12.236 45.608 -2.991 2.089  -1.451 H152 FKP 55 
FKP H161 1H16 H 0 0 N N N 39.599 -7.920  47.403 -4.383 -1.302 -1.393 H161 FKP 56 
FKP H162 2H16 H 0 0 N N N 41.263 -7.389  48.007 -5.083 -1.382 -3.028 H162 FKP 57 
FKP H163 3H16 H 0 0 N N N 41.144 -7.864  46.390 -3.578 -2.258 -2.661 H163 FKP 58 
FKP H171 1H17 H 0 0 N N N 42.232 -8.253  49.923 -1.549 -2.218 -1.157 H171 FKP 59 
FKP H172 2H17 H 0 0 N N N 43.990 -8.529  50.463 -1.692 -2.384 -2.923 H172 FKP 60 
FKP H173 3H17 H 0 0 N N N 43.764 -7.810  48.966 -0.087 -2.405 -2.155 H173 FKP 61 
FKP H181 1H18 H 0 0 N N N 47.714 -11.785 50.715 4.987  1.413  -2.587 H181 FKP 62 
FKP H182 2H18 H 0 0 N N N 47.949 -13.027 52.092 3.480  2.359  -2.541 H182 FKP 63 
FKP H183 3H18 H 0 0 N N N 47.221 -13.587 50.702 3.766  1.083  -1.334 H183 FKP 64 
FKP H191 1H19 H 0 0 N N N 46.675 -10.242 52.301 4.980  -0.922 -3.416 H191 FKP 65 
FKP H192 2H19 H 0 0 N N N 45.375 -10.825 53.518 3.926  -1.241 -2.018 H192 FKP 66 
FKP H193 3H19 H 0 0 N N N 46.892 -11.473 53.697 3.435  -1.776 -3.643 H193 FKP 67 
FKP H201 1H20 H 0 0 N N N 43.899 -9.322  51.462 2.095  -1.973 -4.631 H201 FKP 68 
FKP H202 2H20 H 0 0 N N N 42.527 -9.950  52.556 1.073  -2.286 -3.207 H202 FKP 69 
FKP H203 3H20 H 0 0 N N N 44.086 -10.337 53.015 0.348  -2.249 -4.832 H203 FKP 70 
FKP H221 1H22 H 0 0 N N N 48.166 -8.572  46.658 0.192  -1.310 2.666  H221 FKP 71 
FKP H222 2H22 H 0 0 N N N 46.925 -7.470  47.107 -1.463 -0.660 2.579  H222 FKP 72 
FKP H231 1H23 H 0 0 N N N 48.555 -7.396  48.950 -0.664 1.497  3.502  H231 FKP 73 
FKP H232 2H23 H 0 0 N N N 47.176 -8.153  49.609 0.990  0.848  3.589  H232 FKP 74 
FKP H241 1H24 H 0 0 N N N 48.206 -10.368 49.716 0.211  -0.927 5.135  H241 FKP 75 
FKP H242 2H24 H 0 0 N N N 49.217 -10.108 48.363 -1.443 -0.278 5.048  H242 FKP 76 
FKP H251 1H25 H 0 0 N N N 51.017 -9.492  49.743 -0.644 1.880  5.971  H251 FKP 77 
FKP H252 2H25 H 0 0 N N N 50.168 -8.135  50.330 1.010  1.230  6.058  H252 FKP 78 
FKP H261 1H26 H 0 0 N N N 50.492 -7.970  52.413 -0.665 2.253  8.314  H261 FKP 79 
FKP H262 2H26 H 0 0 N N N 48.814 -8.223  52.376 1.026  1.702  8.291  H262 FKP 80 
FKP H271 1H27 H 0 0 N N N 49.579 -8.497  54.770 -1.206 0.437  9.941  H271 FKP 81 
FKP H272 2H27 H 0 0 N N N 48.937 -9.981  54.263 0.019  1.561  10.572 H272 FKP 82 
FKP H281 1H28 H 0 0 N N N 52.153 -11.713 53.635 1.063  -2.194 9.104  H281 FKP 83 
FKP H282 2H28 H 0 0 N N N 50.468 -11.923 53.646 -0.628 -1.643 9.128  H282 FKP 84 
FKP H291 1H29 H 0 0 N N N 51.228 -11.607 51.239 0.378  -1.502 6.847  H291 FKP 85 
FKP H292 2H29 H 0 0 N N N 52.094 -10.189 51.599 1.604  -0.378 7.478  H292 FKP 86 
FKP H301 1H30 H 0 0 N N N 52.040 -10.840 55.982 1.117  -1.758 11.493 H301 FKP 87 
FKP H302 2H30 H 0 0 N N N 50.853 -9.481  56.433 0.584  -0.169 12.093 H302 FKP 88 
FKP H303 3H30 H 0 0 N N N 50.185 -10.966 56.034 -0.584 -1.269 11.322 H303 FKP 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 
FKP C1  O2   SING N N 1  
FKP C1  C2   SING N N 2  
FKP C1  C10  SING N N 3  
FKP C1  H1   SING N N 4  
FKP O2  HO2  SING N N 5  
FKP C2  C3   SING N N 6  
FKP C2  H21  SING N N 7  
FKP C2  H22  SING N N 8  
FKP C3  C4   SING N N 9  
FKP C3  H31  SING N N 10 
FKP C3  H32  SING N N 11 
FKP C4  C5   SING N N 12 
FKP C4  C18  SING N N 13 
FKP C4  C19  SING N N 14 
FKP C5  C6   SING N N 15 
FKP C5  C10  SING N N 16 
FKP C5  H5   SING N N 17 
FKP C6  O3   SING N N 18 
FKP C6  C7   SING N N 19 
FKP C6  H6   SING N N 20 
FKP O3  HO3  SING N N 21 
FKP C7  O4   SING N N 22 
FKP C7  C8   SING N N 23 
FKP C7  H7   SING N N 24 
FKP O4  C21  SING N N 25 
FKP C8  O1   SING N N 26 
FKP C8  C9   SING N N 27 
FKP C8  C17  SING N N 28 
FKP O1  C13  SING N N 29 
FKP C9  O6   SING N N 30 
FKP C9  C10  SING N N 31 
FKP C9  C11  SING N N 32 
FKP O6  HO6  SING N N 33 
FKP C10 C20  SING N N 34 
FKP C11 O7   DOUB N N 35 
FKP C11 C12  SING N N 36 
FKP C12 C13  SING N N 37 
FKP C12 H121 SING N N 38 
FKP C12 H122 SING N N 39 
FKP C13 C14  SING N N 40 
FKP C13 C16  SING N N 41 
FKP C14 C15  DOUB N N 42 
FKP C14 H14  SING N N 43 
FKP C15 H151 SING N N 44 
FKP C15 H152 SING N N 45 
FKP C16 H161 SING N N 46 
FKP C16 H162 SING N N 47 
FKP C16 H163 SING N N 48 
FKP C17 H171 SING N N 49 
FKP C17 H172 SING N N 50 
FKP C17 H173 SING N N 51 
FKP C18 H181 SING N N 52 
FKP C18 H182 SING N N 53 
FKP C18 H183 SING N N 54 
FKP C19 H191 SING N N 55 
FKP C19 H192 SING N N 56 
FKP C19 H193 SING N N 57 
FKP C20 H201 SING N N 58 
FKP C20 H202 SING N N 59 
FKP C20 H203 SING N N 60 
FKP C21 O5   DOUB N N 61 
FKP C21 C22  SING N N 62 
FKP C22 C23  SING N N 63 
FKP C22 H221 SING N N 64 
FKP C22 H222 SING N N 65 
FKP C23 C24  SING N N 66 
FKP C23 H231 SING N N 67 
FKP C23 H232 SING N N 68 
FKP C24 C25  SING N N 69 
FKP C24 H241 SING N N 70 
FKP C24 H242 SING N N 71 
FKP C25 N1   SING N N 72 
FKP C25 H251 SING N N 73 
FKP C25 H252 SING N N 74 
FKP N1  C26  SING N N 75 
FKP N1  C29  SING N N 76 
FKP C26 C27  SING N N 77 
FKP C26 H261 SING N N 78 
FKP C26 H262 SING N N 79 
FKP C27 N2   SING N N 80 
FKP C27 H271 SING N N 81 
FKP C27 H272 SING N N 82 
FKP N2  C28  SING N N 83 
FKP N2  C30  SING N N 84 
FKP C28 C29  SING N N 85 
FKP C28 H281 SING N N 86 
FKP C28 H282 SING N N 87 
FKP C29 H291 SING N N 88 
FKP C29 H292 SING N N 89 
FKP C30 H301 SING N N 90 
FKP C30 H302 SING N N 91 
FKP C30 H303 SING N N 92 
# 
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 
FKP SMILES           ACDLabs              10.04 "O=C3CC(OC4(C(OC(=O)CCCCN1CCN(C)CC1)C(O)C2C(CCC(O)C2(C)C34O)(C)C)C)(\C=C)C" 
FKP SMILES_CANONICAL CACTVS               3.341 "CN1CCN(CCCCC(=O)O[C@H]2[C@@H](O)[C@H]3C(C)(C)CC[C@H](O)[C@]3(C)[C@@]4(O)C(=O)C[C@@](C)(O[C@]24C)C=C)CC1" 
FKP SMILES           CACTVS               3.341 "CN1CCN(CCCCC(=O)O[CH]2[CH](O)[CH]3C(C)(C)CC[CH](O)[C]3(C)[C]4(O)C(=O)C[C](C)(O[C]24C)C=C)CC1" 
FKP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1(CC[C@@H]([C@]2([C@H]1[C@@H]([C@@H]([C@@]3([C@@]2(C(=O)C[C@](O3)(C)C=C)O)C)OC(=O)CCCCN4CCN(CC4)C)O)C)O)C" 
FKP SMILES           "OpenEye OEToolkits" 1.5.0 "CC1(CCC(C2(C1C(C(C3(C2(C(=O)CC(O3)(C)C=C)O)C)OC(=O)CCCCN4CCN(CC4)C)O)C)O)C" 
FKP InChI            InChI                1.03  
"InChI=1S/C30H50N2O7/c1-8-27(4)19-21(34)30(37)28(5)20(33)12-13-26(2,3)24(28)23(36)25(29(30,6)39-27)38-22(35)11-9-10-14-32-17-15-31(7)16-18-32/h8,20,23-25,33,36-37H,1,9-19H2,2-7H3/t20-,23-,24-,25-,27-,28-,29+,30-/m0/s1" 
FKP InChIKey         InChI                1.03  UNNWBVSRDSMIDQ-QAMJDCALSA-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 
FKP "SYSTEMATIC NAME" ACDLabs              10.04 "(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxododecahydro-1H-benzo[f]chromen-5-yl 5-(4-methylpiperazin-1-yl)pentanoate"                
FKP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] 5-(4-methylpiperazin-1-yl)pentanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
FKP "Create component"  1999-07-08 EBI  
FKP "Modify descriptor" 2011-06-04 RCSB 
# 
