data_1ST
# 
_chem_comp.id                                    1ST 
_chem_comp.name                                  (5S,6R,7R,9R)-12-HYDROXY-6-METHOXY-5-METHYL-7-(METHYLAMINO)-6,7,8,9-TETRAHYDRO-5H,14H-5,9-EPOXY-4B,9A,15-TRIAZADIBENZO[B,H]CYCLONONA[1,2,3,4-JKL]CYCLOPENTA[E]-AS-INDACEN-14-ONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H24 N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         3-HYDROXYSTAUROSPORINE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-08-07 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        480.515 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1ST 
_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        2HY8 
_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 
1ST C1   C1   C 0 1 Y N N 10.399 70.141 13.535 2.109  0.413  0.090  C1   1ST 1  
1ST C2   C2   C 0 1 Y N N 9.073  70.410 13.916 0.794  0.686  -0.279 C2   1ST 2  
1ST C3   C3   C 0 1 Y N N 8.710  70.543 15.265 0.505  1.822  -1.010 C3   1ST 3  
1ST C4   C4   C 0 1 Y N N 9.649  70.408 16.308 1.518  2.713  -1.375 C4   1ST 4  
1ST C5   C5   C 0 1 Y N N 11.018 70.133 15.958 2.860  2.474  -1.001 C5   1ST 5  
1ST N6   N6   N 0 1 Y N N 12.188 69.953 16.742 4.027  3.240  -1.222 N6   1ST 6  
1ST C7   C7   C 0 1 Y N N 13.266 69.727 15.860 4.985  2.404  -0.687 C7   1ST 7  
1ST C8   C8   C 0 1 Y N N 14.669 69.520 16.140 6.400  2.598  -0.764 C8   1ST 8  
1ST N9   N9   N 0 1 Y N N 15.341 69.456 17.347 6.999  3.644  -1.400 N9   1ST 9  
1ST C10  C10  C 0 1 Y N N 16.707 69.280 17.115 8.355  3.334  -1.261 C10  1ST 10 
1ST C11  C11  C 0 1 Y N N 17.819 69.168 18.010 9.477  4.050  -1.729 C11  1ST 11 
1ST C12  C12  C 0 1 Y N N 19.102 69.009 17.446 10.759 3.568  -1.471 C12  1ST 12 
1ST C13  C13  C 0 1 Y N N 19.300 68.945 16.058 10.941 2.394  -0.759 C13  1ST 13 
1ST C14  C14  C 0 1 Y N N 18.213 69.034 15.151 9.840  1.674  -0.289 C14  1ST 14 
1ST C15  C15  C 0 1 Y N N 16.906 69.198 15.694 8.516  2.124  -0.524 C15  1ST 15 
1ST C16  C16  C 0 1 Y N N 15.591 69.347 15.062 7.218  1.559  -0.154 C16  1ST 16 
1ST C17  C17  C 0 1 Y N N 15.104 69.346 13.688 6.773  0.432  0.518  C17  1ST 17 
1ST C18  C18  C 0 1 N N N 15.781 69.184 12.373 7.377  -0.709 1.187  C18  1ST 18 
1ST N19  N19  N 0 1 N N N 14.890 69.274 11.362 6.351  -1.546 1.617  N19  1ST 19 
1ST C20  C20  C 0 1 N N N 13.555 69.510 11.929 5.225  -1.002 1.262  C20  1ST 20 
1ST C21  C21  C 0 1 Y N N 13.727 69.548 13.439 5.422  0.241  0.574  C21  1ST 21 
1ST C22  C22  C 0 1 Y N N 12.808 69.751 14.507 4.596  1.173  -0.029 C22  1ST 22 
1ST C23  C23  C 0 1 Y N N 11.371 70.001 14.570 3.169  1.288  -0.264 C23  1ST 23 
1ST C24  C24  C 0 1 N N S 12.369 70.017 18.243 4.093  4.611  -1.730 C24  1ST 24 
1ST C25  C25  C 0 1 N N R 12.629 71.497 18.667 3.963  4.765  -3.272 C25  1ST 25 
1ST C26  C26  C 0 1 N N R 13.625 71.505 19.860 5.175  4.291  -4.079 C26  1ST 26 
1ST C27  C27  C 0 1 N N N 14.978 70.941 19.355 6.424  4.928  -3.481 C27  1ST 27 
1ST C28  C28  C 0 1 N N R 14.770 69.565 18.704 6.487  4.870  -1.952 C28  1ST 28 
1ST O29  O29  O 0 1 N N N 13.406 69.133 18.698 5.303  5.221  -1.273 O29  1ST 29 
1ST O30  O30  O 0 1 N N N 16.970 68.987 12.219 8.574  -0.877 1.334  O30  1ST 30 
1ST N31  N31  N 0 1 N N N 13.742 72.901 20.435 5.279  2.835  -4.170 N31  1ST 31 
1ST C32  C32  C 0 1 N N N 14.870 73.674 19.844 6.398  2.451  -5.017 C32  1ST 32 
1ST O33  O33  O 0 1 N N N 13.245 72.214 17.559 2.772  4.199  -3.800 O33  1ST 33 
1ST C34  C34  C 0 1 N N N 12.355 73.259 17.152 2.572  4.574  -5.157 C34  1ST 34 
1ST C35  C35  C 0 1 N N N 11.114 69.550 19.011 3.041  5.514  -1.039 C35  1ST 35 
1ST O36  O36  O 0 1 N N N 20.565 68.804 15.573 12.200 1.935  -0.516 O36  1ST 36 
1ST H1   H1   H 0 1 N N N 10.673 70.044 12.495 2.313  -0.495 0.650  H1   1ST 37 
1ST H2   H2   H 0 1 N N N 8.316  70.517 13.153 -0.000 0.001  0.002  H2   1ST 38 
1ST H3   H3   H 0 1 N N N 7.680  70.755 15.512 -0.521 2.032  -1.300 H3   1ST 39 
1ST H4   H4   H 0 1 N N N 9.350  70.508 17.341 1.242  3.606  -1.927 H4   1ST 40 
1ST H11  H11  H 0 1 N N N 17.680 69.204 19.080 9.358  4.971  -2.293 H11  1ST 41 
1ST H12  H12  H 0 1 N N N 19.957 68.934 18.101 11.625 4.118  -1.831 H12  1ST 42 
1ST H14  H14  H 0 1 N N N 18.371 68.979 14.084 10.027 0.758  0.261  H14  1ST 43 
1ST H20  H20  H 0 1 N N N 12.633 69.632 11.381 4.245  -1.450 1.470  H20  1ST 44 
1ST H25  H25  H 0 1 N N N 11.678 71.974 18.947 3.881  5.843  -3.472 H25  1ST 45 
1ST H26  H26  H 0 1 N N N 13.269 70.868 20.683 5.061  4.639  -5.113 H26  1ST 46 
1ST H271 1H27 H 0 0 N N N 15.668 70.839 20.206 7.331  4.512  -3.936 H271 1ST 47 
1ST H272 2H27 H 0 0 N N N 15.399 71.631 18.609 6.403  5.990  -3.765 H272 1ST 48 
1ST H28  H28  H 0 1 N N N 15.335 68.884 19.358 7.206  5.639  -1.644 H28  1ST 49 
1ST HN31 HN31 H 0 0 N N N 13.894 72.825 21.420 5.415  2.455  -3.235 HN31 1ST 50 
1ST H321 1H32 H 0 0 N N N 14.667 73.865 18.780 7.343  2.650  -4.504 H321 1ST 51 
1ST H322 2H32 H 0 0 N N N 14.975 74.632 20.374 6.377  3.019  -5.951 H322 1ST 52 
1ST H323 3H32 H 0 0 N N N 15.801 73.096 19.942 6.343  1.385  -5.254 H323 1ST 53 
1ST H341 1H34 H 0 0 N N N 12.127 73.903 18.014 3.087  5.518  -5.354 H341 1ST 54 
1ST H342 2H34 H 0 0 N N N 12.831 73.859 16.362 1.502  4.683  -5.352 H342 1ST 55 
1ST H343 3H34 H 0 0 N N N 11.424 72.818 16.767 2.982  3.796  -5.805 H343 1ST 56 
1ST H351 1H35 H 0 0 N N N 11.357 69.439 20.078 3.452  5.953  -0.125 H351 1ST 57 
1ST H352 2H35 H 0 0 N N N 10.314 70.295 18.893 2.734  6.326  -1.704 H352 1ST 58 
1ST H353 3H35 H 0 0 N N N 10.777 68.583 18.609 2.152  4.933  -0.772 H353 1ST 59 
1ST HO36 HO36 H 0 0 N N N 20.539 68.771 14.624 12.360 1.883  0.440  HO36 1ST 60 
# 
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 
1ST C1  C2   DOUB Y N 1  
1ST C1  C23  SING Y N 2  
1ST C1  H1   SING N N 3  
1ST C2  C3   SING Y N 4  
1ST C2  H2   SING N N 5  
1ST C3  C4   DOUB Y N 6  
1ST C3  H3   SING N N 7  
1ST C4  C5   SING Y N 8  
1ST C4  H4   SING N N 9  
1ST C5  C23  DOUB Y N 10 
1ST C5  N6   SING Y N 11 
1ST N6  C7   SING Y N 12 
1ST N6  C24  SING N N 13 
1ST C7  C22  DOUB Y N 14 
1ST C7  C8   SING Y N 15 
1ST C8  C16  DOUB Y N 16 
1ST C8  N9   SING Y N 17 
1ST N9  C10  SING Y N 18 
1ST N9  C28  SING N N 19 
1ST C10 C15  SING Y N 20 
1ST C10 C11  DOUB Y N 21 
1ST C11 C12  SING Y N 22 
1ST C11 H11  SING N N 23 
1ST C12 C13  DOUB Y N 24 
1ST C12 H12  SING N N 25 
1ST C13 C14  SING Y N 26 
1ST C13 O36  SING N N 27 
1ST C14 C15  DOUB Y N 28 
1ST C14 H14  SING N N 29 
1ST C15 C16  SING Y N 30 
1ST C16 C17  SING Y N 31 
1ST C17 C18  SING N N 32 
1ST C17 C21  DOUB Y N 33 
1ST C18 N19  SING N N 34 
1ST C18 O30  DOUB N N 35 
1ST N19 C20  DOUB N N 36 
1ST C20 C21  SING N N 37 
1ST C20 H20  SING N N 38 
1ST C21 C22  SING Y N 39 
1ST C22 C23  SING Y N 40 
1ST C24 C25  SING N N 41 
1ST C24 O29  SING N N 42 
1ST C24 C35  SING N N 43 
1ST C25 O33  SING N N 44 
1ST C25 C26  SING N N 45 
1ST C25 H25  SING N N 46 
1ST C26 C27  SING N N 47 
1ST C26 N31  SING N N 48 
1ST C26 H26  SING N N 49 
1ST C27 C28  SING N N 50 
1ST C27 H271 SING N N 51 
1ST C27 H272 SING N N 52 
1ST C28 O29  SING N N 53 
1ST C28 H28  SING N N 54 
1ST N31 C32  SING N N 55 
1ST N31 HN31 SING N N 56 
1ST C32 H321 SING N N 57 
1ST C32 H322 SING N N 58 
1ST C32 H323 SING N N 59 
1ST O33 C34  SING N N 60 
1ST C34 H341 SING N N 61 
1ST C34 H342 SING N N 62 
1ST C34 H343 SING N N 63 
1ST C35 H351 SING N N 64 
1ST C35 H352 SING N N 65 
1ST C35 H353 SING N N 66 
1ST O36 HO36 SING N N 67 
# 
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 
1ST SMILES           ACDLabs              10.04 O=C5N=Cc4c2c3n(c1ccccc12)C8(OC(n6c3c(c45)c7cc(O)ccc67)CC(NC)C8OC)C                                                                                                                                        
1ST InChI            InChI                1.02b InChI=1/C28H24N4O4/c1-28-26(35-3)17(29-2)11-20(36-28)31-18-9-8-13(33)10-15(18)22-23-16(12-30-27(23)34)21-14-6-4-5-7-19(14)32(28)25(21)24(22)31/h4-10,12,17,20,26,29,33H,11H2,1-3H3/t17-,20-,26-,28+/m1/s1 
1ST InChIKey         InChI                1.02b JTLFDPIJDGKVHW-FYTWVXJKBH                                                                                                                                                                                 
1ST SMILES_CANONICAL CACTVS               3.341 CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6C=NC(=O)c6c7c8cc(O)ccc8n2c7c35                                                                                                                          
1ST SMILES           CACTVS               3.341 CN[CH]1C[CH]2O[C](C)([CH]1OC)n3c4ccccc4c5c6C=NC(=O)c6c7c8cc(O)ccc8n2c7c35                                                                                                                                 
1ST SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@]12[C@@H]([C@@H](C[C@@H](O1)n3c4ccc(cc4c5c3c6n2c7ccccc7c6c8c5C(=O)N=C8)O)NC)OC                                                                                                                       
1ST SMILES           "OpenEye OEToolkits" 1.5.0 CC12C(C(CC(O1)n3c4ccc(cc4c5c3c6n2c7ccccc7c6c8c5C(=O)N=C8)O)NC)OC                                                                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           1ST 
_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)-12-hydroxy-6-methoxy-5-methyl-7-(methylamino)-6,7,8,9-tetrahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-one 
# 
