data_UCN
# 
_chem_comp.id                                    UCN 
_chem_comp.name                                  7-HYDROXYSTAUROSPORINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H26 N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-02-11 
_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                         ? 
_chem_comp.formula_weight                        482.530 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UCN 
_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        1NVQ 
_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 
UCN O37  O37  O 0 1 N N N 8.270  9.954  17.291 4.352  1.275  0.401  O37  UCN 1  
UCN C9   C9   C 0 1 N N R 7.763  9.310  18.455 3.881  0.092  1.050  C9   UCN 2  
UCN N1   N1   N 0 1 N N N 6.918  10.194 19.227 3.990  0.236  2.506  N1   UCN 3  
UCN C8   C8   C 0 1 N N N 5.627  9.848  19.364 2.761  0.136  3.039  C8   UCN 4  
UCN O5   O5   O 0 1 N N N 4.747  10.448 19.963 2.512  0.212  4.227  O5   UCN 5  
UCN C7   C7   C 0 1 Y N N 5.533  8.565  18.603 1.759  -0.079 1.984  C7   UCN 6  
UCN C6   C6   C 0 1 Y N N 4.305  7.717  18.409 0.354  -0.240 2.034  C6   UCN 7  
UCN C5   C5   C 0 1 Y N N 2.946  7.762  18.797 -0.642 -0.242 3.100  C5   UCN 8  
UCN C20  C20  C 0 1 Y N N 2.310  6.590  18.227 -1.898 -0.454 2.484  C20  UCN 9  
UCN C1   C1   C 0 1 Y N N 0.910  6.314  18.417 -3.063 -0.506 3.248  C1   UCN 10 
UCN C2   C2   C 0 1 Y N N 0.161  7.221  19.181 -2.927 -0.342 4.617  C2   UCN 11 
UCN C3   C3   C 0 1 Y N N 0.789  8.386  19.751 -1.698 -0.136 5.218  C3   UCN 12 
UCN C4   C4   C 0 1 Y N N 2.138  8.636  19.557 -0.526 -0.080 4.482  C4   UCN 13 
UCN N3   N3   N 0 1 Y N N 3.249  5.875  17.538 -1.668 -0.608 1.118  N3   UCN 14 
UCN C19  C19  C 0 1 Y N N 4.522  6.531  17.606 -0.354 -0.448 0.851  C19  UCN 15 
UCN C18  C18  C 0 1 Y N N 5.757  6.217  17.061 0.315  -0.479 -0.376 C18  UCN 16 
UCN N2   N2   N 0 1 Y N N 6.214  5.132  16.220 -0.181 -0.662 -1.657 N2   UCN 17 
UCN C17  C17  C 0 1 Y N N 7.606  5.281  15.927 0.858  -0.591 -2.553 C17  UCN 18 
UCN C12  C12  C 0 1 Y N N 8.040  6.496  16.593 2.061  -0.376 -1.842 C12  UCN 19 
UCN C13  C13  C 0 1 Y N N 9.388  6.894  16.462 3.286  -0.268 -2.499 C13  UCN 20 
UCN C14  C14  C 0 1 Y N N 10.317 6.157  15.716 3.267  -0.379 -3.880 C14  UCN 21 
UCN C15  C15  C 0 1 Y N N 9.852  4.952  15.062 2.091  -0.586 -4.578 C15  UCN 22 
UCN C16  C16  C 0 1 Y N N 8.530  4.544  15.175 0.865  -0.698 -3.943 C16  UCN 23 
UCN C11  C11  C 0 1 Y N N 6.929  7.070  17.276 1.706  -0.303 -0.424 C11  UCN 24 
UCN C10  C10  C 0 1 Y N N 6.718  8.250  18.083 2.415  -0.111 0.756  C10  UCN 25 
UCN C21  C21  C 0 1 N N S 5.203  4.073  15.786 -1.588 -0.903 -1.965 C21  UCN 26 
UCN O4   O4   O 0 1 N N N 4.303  3.848  16.855 -2.283 -1.598 -0.969 O4   UCN 27 
UCN C25  C25  C 0 1 N N R 3.038  4.487  17.064 -2.716 -0.850 0.130  C25  UCN 28 
UCN C24  C24  C 0 1 N N N 2.252  4.557  15.695 -3.438 0.435  -0.236 C24  UCN 29 
UCN C23  C23  C 0 1 N N R 3.044  3.921  14.517 -2.575 1.246  -1.210 C23  UCN 30 
UCN N4   N4   N 0 1 N N N 2.178  4.169  13.217 -1.309 1.617  -0.564 N4   UCN 31 
UCN C28  C28  C 0 1 N N N 2.823  3.540  12.017 -1.527 2.923  0.071  C28  UCN 32 
UCN C22  C22  C 0 1 N N R 4.498  4.521  14.421 -2.295 0.361  -2.432 C22  UCN 33 
UCN O6   O6   O 0 1 N N N 4.343  5.966  14.377 -1.443 1.082  -3.324 O6   UCN 34 
UCN C27  C27  C 0 1 N N N 5.175  6.571  13.399 -2.294 1.779  -4.235 C27  UCN 35 
UCN C26  C26  C 0 1 N N N 5.859  2.714  15.565 -1.590 -1.821 -3.189 C26  UCN 36 
UCN H37  H37  H 0 1 N N N 8.825  9.373  16.783 5.290  1.359  0.620  H37  UCN 37 
UCN H9   H9   H 0 1 N N N 8.672  8.937  18.981 4.454  -0.772 0.715  H9   UCN 38 
UCN HN1  HN1  H 0 1 N N N 7.230  11.056 19.672 4.812  0.380  3.001  HN1  UCN 39 
UCN H1   H1   H 0 1 N N N 0.420  5.424  17.985 -4.029 -0.666 2.793  H1   UCN 40 
UCN H2   H2   H 0 1 N N N -0.912 7.019  19.332 -3.811 -0.377 5.236  H2   UCN 41 
UCN H3   H3   H 0 1 N N N 0.218  9.110  20.355 -1.651 -0.017 6.290  H3   UCN 42 
UCN H4   H4   H 0 1 N N N 2.573  9.541  20.012 0.430  0.081  4.955  H4   UCN 43 
UCN H13  H13  H 0 1 N N N 9.728  7.816  16.961 4.206  -0.107 -1.958 H13  UCN 44 
UCN H14  H14  H 0 1 N N N 11.360 6.507  15.647 4.195  -0.301 -4.427 H14  UCN 45 
UCN H15  H15  H 0 1 N N N 10.527 4.323  14.457 2.130  -0.664 -5.655 H15  UCN 46 
UCN H16  H16  H 0 1 N N N 8.209  3.622  14.660 -0.044 -0.862 -4.500 H16  UCN 47 
UCN H25  H25  H 0 1 N N N 2.461  3.903  17.819 -3.457 -1.469 0.635  H25  UCN 48 
UCN H241 1H24 H 0 0 N N N 1.239  4.099  15.790 -3.617 1.022  0.665  H241 UCN 49 
UCN H242 2H24 H 0 0 N N N 1.953  5.604  15.457 -4.391 0.195  -0.708 H242 UCN 50 
UCN H23  H23  H 0 1 N N N 3.199  2.826  14.662 -3.110 2.144  -1.519 H23  UCN 51 
UCN HN4  HN4  H 0 1 N N N 1.994  5.161  13.069 -0.638 1.763  -1.303 HN4  UCN 52 
UCN H281 1H28 H 0 0 N N N 2.212  3.714  11.100 -0.611 3.244  0.567  H281 UCN 53 
UCN H282 2H28 H 0 0 N N N 3.874  3.887  11.884 -1.804 3.655  -0.687 H282 UCN 54 
UCN H283 3H28 H 0 0 N N N 3.023  2.455  12.178 -2.328 2.841  0.806  H283 UCN 55 
UCN H22  H22  H 0 1 N N N 5.087  4.187  13.535 -3.218 0.093  -2.947 H22  UCN 56 
UCN H271 1H27 H 0 0 N N N 5.056  7.679  13.365 -1.686 2.347  -4.940 H271 UCN 57 
UCN H272 2H27 H 0 0 N N N 6.242  6.286  13.548 -2.908 1.063  -4.781 H272 UCN 58 
UCN H273 3H27 H 0 0 N N N 5.007  6.118  12.393 -2.939 2.462  -3.680 H273 UCN 59 
UCN H261 1H26 H 0 0 N N N 5.120  1.940  15.248 -0.774 -2.539 -3.105 H261 UCN 60 
UCN H262 2H26 H 0 0 N N N 6.705  2.785  14.842 -2.539 -2.354 -3.242 H262 UCN 61 
UCN H263 3H26 H 0 0 N N N 6.425  2.386  16.467 -1.457 -1.224 -4.091 H263 UCN 62 
# 
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 
UCN O37 C9   SING N N 1  
UCN O37 H37  SING N N 2  
UCN C9  N1   SING N N 3  
UCN C9  C10  SING N N 4  
UCN C9  H9   SING N N 5  
UCN N1  C8   SING N N 6  
UCN N1  HN1  SING N N 7  
UCN C8  O5   DOUB N N 8  
UCN C8  C7   SING N N 9  
UCN C7  C6   DOUB Y N 10 
UCN C7  C10  SING Y N 11 
UCN C6  C5   SING Y N 12 
UCN C6  C19  SING Y N 13 
UCN C5  C20  DOUB Y N 14 
UCN C5  C4   SING Y N 15 
UCN C20 C1   SING Y N 16 
UCN C20 N3   SING Y N 17 
UCN C1  C2   DOUB Y N 18 
UCN C1  H1   SING N N 19 
UCN C2  C3   SING Y N 20 
UCN C2  H2   SING N N 21 
UCN C3  C4   DOUB Y N 22 
UCN C3  H3   SING N N 23 
UCN C4  H4   SING N N 24 
UCN N3  C19  SING Y N 25 
UCN N3  C25  SING N N 26 
UCN C19 C18  DOUB Y N 27 
UCN C18 N2   SING Y N 28 
UCN C18 C11  SING Y N 29 
UCN N2  C17  SING Y N 30 
UCN N2  C21  SING N N 31 
UCN C17 C12  DOUB Y N 32 
UCN C17 C16  SING Y N 33 
UCN C12 C13  SING Y N 34 
UCN C12 C11  SING Y N 35 
UCN C13 C14  DOUB Y N 36 
UCN C13 H13  SING N N 37 
UCN C14 C15  SING Y N 38 
UCN C14 H14  SING N N 39 
UCN C15 C16  DOUB Y N 40 
UCN C15 H15  SING N N 41 
UCN C16 H16  SING N N 42 
UCN C11 C10  DOUB Y N 43 
UCN C21 O4   SING N N 44 
UCN C21 C22  SING N N 45 
UCN C21 C26  SING N N 46 
UCN O4  C25  SING N N 47 
UCN C25 C24  SING N N 48 
UCN C25 H25  SING N N 49 
UCN C24 C23  SING N N 50 
UCN C24 H241 SING N N 51 
UCN C24 H242 SING N N 52 
UCN C23 N4   SING N N 53 
UCN C23 C22  SING N N 54 
UCN C23 H23  SING N N 55 
UCN N4  C28  SING N N 56 
UCN N4  HN4  SING N N 57 
UCN C28 H281 SING N N 58 
UCN C28 H282 SING N N 59 
UCN C28 H283 SING N N 60 
UCN C22 O6   SING N N 61 
UCN C22 H22  SING N N 62 
UCN O6  C27  SING N N 63 
UCN C27 H271 SING N N 64 
UCN C27 H272 SING N N 65 
UCN C27 H273 SING N N 66 
UCN C26 H261 SING N N 67 
UCN C26 H262 SING N N 68 
UCN C26 H263 SING N N 69 
# 
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 
UCN SMILES           ACDLabs              10.04 O=C5NC(O)c4c2c3n(c1ccccc12)C8(OC(n6c3c(c45)c7ccccc67)CC(NC)C8OC)C 
UCN InChI            InChI                1.02b 
InChI=1/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/t15-,18-,25-,27-,28+/m1/s1/f/h30H 
UCN InChIKey         InChI                1.02b PBCZSGKMGDDXIJ-GEOZTADTDL 
UCN SMILES_CANONICAL CACTVS               3.341 CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6[C@@H](O)NC(=O)c6c7c8ccccc8n2c7c35 
UCN SMILES           CACTVS               3.341 CN[CH]1C[CH]2O[C](C)([CH]1OC)n3c4ccccc4c5c6[CH](O)NC(=O)c6c7c8ccccc8n2c7c35 
UCN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@]12[C@@H]([C@@H](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)N[C@@H]8O)NC)OC 
UCN SMILES           "OpenEye OEToolkits" 1.5.0 CC12C(C(CC(O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8O)NC)OC 
# 
_pdbx_chem_comp_identifier.comp_id           UCN 
_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,16R)-16-hydroxy-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 
# 
