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 2011-06-04 _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 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" STU InChI InChI 1.03 "InChI=1S/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" STU InChIKey InChI 1.03 HKSZLNNOFSGOKW-FYTWVXJKSA-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 STU "SYSTEMATIC NAME" ACDLabs 10.04 "(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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site STU "Create component" 1999-07-08 RCSB STU "Modify descriptor" 2011-06-04 RCSB #