data_STU
# 
_chem_comp.id                                    STU 
_chem_comp.name                                  STAUROSPORINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H26 N4 O3" 
_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                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         STO 
_chem_comp.formula_weight                        466.531 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     STU 
_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        1QPD 
_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 
STU O4   O4   O 0 1 N N N 26.535 40.495 85.876 -2.085 -1.649 -0.899 O4   STU 1  
STU C25  C25  C 0 1 N N R 27.502 40.339 84.840 -2.522 -0.922 0.211  C25  STU 2  
STU C24  C24  C 0 1 N N N 27.822 41.685 84.136 -3.309 0.331  -0.137 C24  STU 3  
STU C23  C23  C 0 1 N N R 26.945 42.806 84.728 -2.506 1.177  -1.133 C23  STU 4  
STU C22  C22  C 0 1 N N R 25.446 42.387 84.626 -2.220 0.304  -2.362 C22  STU 5  
STU C21  C21  C 0 1 N N S 25.305 41.210 85.651 -1.447 -0.927 -1.913 C21  STU 6  
STU C26  C26  C 0 1 N N N 24.993 41.810 86.999 -1.439 -1.847 -3.136 C26  STU 7  
STU N2   N2   N 0 1 Y N N 24.278 40.197 85.248 -0.045 -0.623 -1.641 N2   STU 8  
STU C18  C18  C 0 1 Y N N 24.601 39.145 84.402 0.476  -0.413 -0.373 C18  STU 9  
STU C19  C19  C 0 1 Y N N 25.764 38.773 83.853 -0.162 -0.410 0.869  C19  STU 10 
STU C6   C6   C 0 1 Y N N 25.858 37.605 82.996 0.566  -0.164 2.033  C6   STU 11 
STU C7   C7   C 0 1 Y N N 24.603 36.902 82.801 1.958  0.070  1.946  C7   STU 12 
STU C10  C10  C 0 1 Y N N 23.475 37.277 83.341 2.582  0.065  0.702  C10  STU 13 
STU C11  C11  C 0 1 Y N N 23.380 38.427 84.169 1.854  -0.170 -0.459 C11  STU 14 
STU C12  C12  C 0 1 Y N N 22.339 39.076 84.853 2.178  -0.238 -1.885 C12  STU 15 
STU C17  C17  C 0 1 Y N N 22.898 40.224 85.534 0.968  -0.512 -2.564 C17  STU 16 
STU C16  C16  C 0 1 Y N N 22.083 41.046 86.257 0.946  -0.631 -3.952 C16  STU 17 
STU C15  C15  C 0 1 Y N N 20.716 40.769 86.371 2.149  -0.470 -4.619 C15  STU 18 
STU C14  C14  C 0 1 Y N N 20.171 39.651 85.714 3.331  -0.203 -3.952 C14  STU 19 
STU C13  C13  C 0 1 Y N N 20.985 38.816 84.968 3.380  -0.080 -2.573 C13  STU 20 
STU C9   C9   C 0 1 N N N 22.330 36.321 82.954 4.043  0.350  0.956  C9   STU 21 
STU N1   N1   N 0 1 N N N 23.082 35.431 82.089 4.181  0.508  2.408  N1   STU 22 
STU C8   C8   C 0 1 N N N 24.394 35.657 81.967 2.974  0.344  2.974  C8   STU 23 
STU O5   O5   O 0 1 N N N 25.212 35.024 81.341 2.752  0.413  4.168  O5   STU 24 
STU C5   C5   C 0 1 Y N N 27.220 37.488 82.579 -0.400 -0.218 3.126  C5   STU 25 
STU C20  C20  C 0 1 Y N N 27.911 38.565 83.172 -1.660 -0.492 2.543  C20  STU 26 
STU C1   C1   C 0 1 Y N N 29.291 38.755 82.956 -2.800 -0.605 3.338  C1   STU 27 
STU C2   C2   C 0 1 Y N N 29.958 37.837 82.165 -2.636 -0.439 4.703  C2   STU 28 
STU C3   C3   C 0 1 Y N N 29.269 36.771 81.567 -1.403 -0.173 5.271  C3   STU 29 
STU C4   C4   C 0 1 Y N N 27.892 36.595 81.781 -0.256 -0.055 4.505  C4   STU 30 
STU N3   N3   N 0 1 Y N N 27.065 39.299 83.909 -1.461 -0.631 1.171  N3   STU 31 
STU O6   O6   O 0 1 N N N 25.269 41.898 83.285 -1.423 1.060  -3.276 O6   STU 32 
STU C27  C27  C 0 1 N N N 24.060 42.366 82.717 -2.327 1.719  -4.164 C27  STU 33 
STU N4   N4   N 0 1 N N N 27.204 44.135 83.925 -1.242 1.604  -0.519 N4   STU 34 
STU C28  C28  C 0 1 N N N 28.684 44.317 83.715 -1.500 2.900  0.122  C28  STU 35 
STU H25  H25  H 0 1 N N N 28.464 40.007 85.293 -3.222 -1.572 0.735  H25  STU 36 
STU H241 1H24 H 0 0 N N N 28.907 41.934 84.181 -3.490 0.910  0.768  H241 STU 37 
STU H242 2H24 H 0 0 N N N 27.719 41.613 83.028 -4.262 0.048  -0.585 H242 STU 38 
STU H23  H23  H 0 1 N N N 27.199 42.975 85.800 -3.087 2.051  -1.428 H23  STU 39 
STU H22  H22  H 0 1 N N N 24.709 43.197 84.835 -3.143 -0.003 -2.853 H22  STU 40 
STU H261 1H26 H 0 0 N N N 24.040 42.363 86.824 -0.589 -2.526 -3.074 H261 STU 41 
STU H262 2H26 H 0 0 N N N 24.951 41.072 87.834 -2.364 -2.423 -3.163 H262 STU 42 
STU H263 3H26 H 0 0 N N N 25.814 42.428 87.429 -1.358 -1.246 -4.042 H263 STU 43 
STU H16  H16  H 0 1 N N N 22.526 41.929 86.746 0.030  -0.839 -4.485 H16  STU 44 
STU H15  H15  H 0 1 N N N 20.071 41.428 86.975 2.165  -0.555 -5.696 H15  STU 45 
STU H14  H14  H 0 1 N N N 19.093 39.426 85.784 4.241  -0.089 -4.522 H14  STU 46 
STU H13  H13  H 0 1 N N N 20.551 37.937 84.461 4.304  0.128  -2.056 H13  STU 47 
STU H91  1H9  H 0 1 N N N 21.773 35.845 83.794 4.653  -0.483 0.610  H91  STU 48 
STU H92  2H9  H 0 1 N N N 21.418 36.788 82.514 4.339  1.268  0.449  H92  STU 49 
STU HN1  HN1  H 0 1 N N N 22.688 34.647 81.567 5.007  0.699  2.880  HN1  STU 50 
STU H1   H1   H 0 1 N N N 29.838 39.605 83.397 -3.769 -0.812 2.908  H1   STU 51 
STU H2   H2   H 0 1 N N N 31.043 37.955 82.010 -3.500 -0.521 5.346  H2   STU 52 
STU H3   H3   H 0 1 N N N 29.816 36.063 80.921 -1.333 -0.054 6.342  H3   STU 53 
STU H4   H4   H 0 1 N N N 27.339 35.757 81.323 0.704  0.153  4.953  H4   STU 54 
STU H271 1H27 H 0 0 N N N 23.922 41.986 81.677 -1.762 2.312  -4.884 H271 STU 55 
STU H272 2H27 H 0 0 N N N 23.184 42.117 83.360 -2.923 0.976  -4.694 H272 STU 56 
STU H273 3H27 H 0 0 N N N 23.994 43.478 82.757 -2.986 2.373  -3.593 H273 STU 57 
STU HN4  HN4  H 0 1 N N N 26.776 44.945 84.373 -0.597 1.778  -1.275 HN4  STU 58 
STU H281 1H28 H 0 0 N N N 28.867 45.258 83.146 -0.587 3.260  0.594  H281 STU 59 
STU H282 2H28 H 0 0 N N N 29.251 44.287 84.674 -1.828 3.618  -0.629 H282 STU 60 
STU H283 3H28 H 0 0 N N N 29.151 43.431 83.224 -2.278 2.783  0.876  H283 STU 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 
STU O4  C25  SING N N 1  
STU O4  C21  SING N N 2  
STU C25 C24  SING N N 3  
STU C25 N3   SING N N 4  
STU C25 H25  SING N N 5  
STU C24 C23  SING N N 6  
STU C24 H241 SING N N 7  
STU C24 H242 SING N N 8  
STU C23 C22  SING N N 9  
STU C23 N4   SING N N 10 
STU C23 H23  SING N N 11 
STU C22 C21  SING N N 12 
STU C22 O6   SING N N 13 
STU C22 H22  SING N N 14 
STU C21 C26  SING N N 15 
STU C21 N2   SING N N 16 
STU C26 H261 SING N N 17 
STU C26 H262 SING N N 18 
STU C26 H263 SING N N 19 
STU N2  C18  SING Y N 20 
STU N2  C17  SING Y N 21 
STU C18 C19  DOUB Y N 22 
STU C18 C11  SING Y N 23 
STU C19 C6   SING Y N 24 
STU C19 N3   SING Y N 25 
STU C6  C7   DOUB Y N 26 
STU C6  C5   SING Y N 27 
STU C7  C10  SING Y N 28 
STU C7  C8   SING N N 29 
STU C10 C11  DOUB Y N 30 
STU C10 C9   SING N N 31 
STU C11 C12  SING Y N 32 
STU C12 C17  DOUB Y N 33 
STU C12 C13  SING Y N 34 
STU C17 C16  SING Y N 35 
STU C16 C15  DOUB Y N 36 
STU C16 H16  SING N N 37 
STU C15 C14  SING Y N 38 
STU C15 H15  SING N N 39 
STU C14 C13  DOUB Y N 40 
STU C14 H14  SING N N 41 
STU C13 H13  SING N N 42 
STU C9  N1   SING N N 43 
STU C9  H91  SING N N 44 
STU C9  H92  SING N N 45 
STU N1  C8   SING N N 46 
STU N1  HN1  SING N N 47 
STU C8  O5   DOUB N N 48 
STU C5  C20  DOUB Y N 49 
STU C5  C4   SING Y N 50 
STU C20 C1   SING Y N 51 
STU C20 N3   SING Y N 52 
STU C1  C2   DOUB Y N 53 
STU C1  H1   SING N N 54 
STU C2  C3   SING Y N 55 
STU C2  H2   SING N N 56 
STU C3  C4   DOUB Y N 57 
STU C3  H3   SING N N 58 
STU C4  H4   SING N N 59 
STU O6  C27  SING N N 60 
STU C27 H271 SING N N 61 
STU C27 H272 SING N N 62 
STU C27 H273 SING N N 63 
STU N4  C28  SING N N 64 
STU N4  HN4  SING N N 65 
STU C28 H281 SING N N 66 
STU C28 H282 SING N N 67 
STU C28 H283 SING N N 68 
# 
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 
STU SMILES           ACDLabs              10.04 O=C5NCc4c2c3n(c1ccccc12)C8(OC(n6c3c(c45)c7ccccc67)CC(NC)C8OC)C 
STU InChI            InChI                1.02b 
InChI=1/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1/f/h30H 
STU InChIKey         InChI                1.02b HKSZLNNOFSGOKW-PULLEYNNDJ 
STU SMILES_CANONICAL CACTVS               3.341 CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35 
STU SMILES           CACTVS               3.341 CN[CH]1C[CH]2O[C](C)([CH]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35 
STU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@]12[C@@H]([C@@H](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)NC)OC 
STU SMILES           "OpenEye OEToolkits" 1.5.0 CC12C(C(CC(O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)NC)OC 
# 
_pdbx_chem_comp_identifier.comp_id           STU 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        (5S,6R,7R,9R)-6-methoxy-5-methyl-7-(methylamino)-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-one 
# 
