data_GMY
# 
_chem_comp.id                                    GMY 
_chem_comp.name                                  GELDANAMYCIN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H40 N2 O9" 
_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                    2012-03-12 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        560.636 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GMY 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1A4H 
_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 
GMY C1   C1   C 0 1 N N N 11.362 -3.286 -6.025  3.953  0.430  0.091  C1   GMY 1  
GMY C2   C2   C 0 1 N N N 11.080 -3.478 -4.551  3.018  -0.701 -0.012 C2   GMY 2  
GMY C3   C3   C 0 1 N N N 11.538 -4.718 -3.851  3.525  -2.069 -0.296 C3   GMY 3  
GMY C4   C4   C 0 1 N N N 12.204 -5.685 -4.540  4.845  -2.262 -0.519 C4   GMY 4  
GMY C5   C5   C 0 1 N N N 12.456 -5.530 -6.018  5.767  -1.127 -0.481 C5   GMY 5  
GMY C6   C6   C 0 1 N N N 11.723 -4.368 -6.823  5.268  0.233  -0.144 C6   GMY 6  
GMY C7   C7   C 0 1 N N N 11.223 -1.847 -6.504  3.429  1.785  0.481  C7   GMY 7  
GMY C8   C8   C 0 1 N N S 12.371 -0.808 -6.199  2.393  2.261  -0.544 C8   GMY 8  
GMY C9   C9   C 0 1 N N N 12.942 -0.268 -7.526  1.634  3.470  0.005  C9   GMY 9  
GMY C10  C10  C 0 1 N N S 14.432 0.062  -7.381  0.286  3.055  0.586  C10  GMY 10 
GMY C11  C11  C 0 1 N N R 15.434 -0.654 -8.327  -0.825 3.229  -0.449 C11  GMY 11 
GMY C12  C12  C 0 1 N N S 16.041 -1.975 -7.800  -2.184 2.936  0.197  C12  GMY 12 
GMY C13  C13  C 0 1 N N N 16.680 -2.360 -6.483  -2.703 1.618  -0.299 C13  GMY 13 
GMY C14  C14  C 0 1 N N N 16.481 -3.208 -5.457  -3.572 0.899  0.360  C14  GMY 14 
GMY C15  C15  C 0 1 N N S 17.452 -3.252 -4.295  -4.042 -0.413 -0.229 C15  GMY 15 
GMY C16  C16  C 0 1 N N S 17.005 -3.009 -2.825  -3.414 -1.582 0.538  C16  GMY 16 
GMY C17  C17  C 0 1 N N N 16.195 -1.727 -2.568  -3.412 -2.812 -0.331 C17  GMY 17 
GMY C18  C18  C 0 1 N N N 14.902 -1.403 -2.237  -2.286 -3.477 -0.603 C18  GMY 18 
GMY C19  C19  C 0 1 N N N 13.818 -2.408 -2.034  -1.008 -3.043 -0.058 C19  GMY 19 
GMY C20  C20  C 0 1 N N N 12.587 -2.355 -1.405  0.185  -3.501 -0.508 C20  GMY 20 
GMY C21  C21  C 0 1 N N N 11.946 -3.771 -1.272  1.391  -2.980 0.109  C21  GMY 21 
GMY N22  N22  N 0 1 N N N 11.419 -4.621 -2.308  2.638  -3.126 -0.333 N22  GMY 22 
GMY O23  O23  O 0 1 N N N 10.477 -2.628 -3.899  1.828  -0.490 0.120  O23  GMY 23 
GMY O24  O24  O 0 1 N N N 13.201 -6.302 -6.597  6.947  -1.293 -0.729 O24  GMY 24 
GMY O25  O25  O 0 1 N N N 11.438 -4.414 -8.256  6.138  1.267  -0.077 O25  GMY 25 
GMY C26  C26  C 0 1 N N N 10.642 -5.362 -9.133  7.112  1.228  0.967  C26  GMY 26 
GMY C27  C27  C 0 1 N N N 12.302 0.291  -5.071  3.116  2.672  -1.833 C27  GMY 27 
GMY O28  O28  O 0 1 N N N 14.563 1.448  -7.639  0.329  1.696  1.017  O28  GMY 28 
GMY C29  C29  C 0 1 N N N 15.158 2.253  -6.638  0.546  1.537  2.421  C29  GMY 29 
GMY O30  O30  O 0 1 N N N 14.676 -1.045 -9.501  -0.823 4.576  -0.930 O30  GMY 30 
GMY C31  C31  C 0 1 N N N 17.263 -2.256 -8.665  -3.157 4.053  -0.193 C31  GMY 31 
GMY C32  C32  C 0 1 N N N 15.788 -4.524 -5.398  -4.123 1.344  1.690  C32  GMY 32 
GMY O33  O33  O 0 1 N N N 18.306 -4.396 -4.570  -5.489 -0.492 -0.136 O33  GMY 33 
GMY C34  C34  C 0 1 N N N 19.521 -4.168 -5.003  -6.195 -0.007 -1.174 C34  GMY 34 
GMY O35  O35  O 0 1 N N N 19.821 -3.257 -5.713  -5.618 0.469  -2.132 O35  GMY 35 
GMY N36  N36  N 0 1 N N N 20.461 -5.093 -4.851  -7.542 -0.050 -1.152 N36  GMY 36 
GMY O37  O37  O 0 1 N N N 18.316 -2.734 -2.338  -4.187 -1.843 1.713  O37  GMY 37 
GMY C38  C38  C 0 1 N N N 18.522 -2.758 -0.942  -3.428 -2.371 2.803  C38  GMY 38 
GMY C39  C39  C 0 1 N N N 12.012 -1.067 -0.662  0.262  -4.518 -1.614 C39  GMY 39 
GMY O40  O40  O 0 1 N N N 11.898 -4.106 -0.077  1.238  -2.404 1.177  O40  GMY 40 
GMY H4   H4   H 0 1 N N N 12.554 -6.568 -4.025  5.212  -3.259 -0.722 H4   GMY 41 
GMY H71  H71  H 0 1 N N N 11.108 -1.884 -7.597  2.965  1.725  1.468  H71  GMY 42 
GMY H72  H72  H 0 1 N N N 10.303 -1.448 -6.052  4.251  2.502  0.520  H72  GMY 43 
GMY H8   H8   H 0 1 N N N 13.182 -1.458 -5.839  1.697  1.457  -0.771 H8   GMY 44 
GMY H91  H91  H 0 1 N N N 12.816 -1.029 -8.310  2.234  3.941  0.788  H91  GMY 45 
GMY H92  H92  H 0 1 N N N 12.396 0.644  -7.809  1.486  4.191  -0.800 H92  GMY 46 
GMY H10  H10  H 0 1 N N N 14.732 -0.153 -6.345  0.063  3.691  1.450  H10  GMY 47 
GMY H11  H11  H 0 1 N N N 16.243 0.041  -8.597  -0.665 2.547  -1.281 H11  GMY 48 
GMY H12  H12  H 0 1 N N N 15.309 -2.762 -8.033  -2.058 2.923  1.277  H12  GMY 49 
GMY H13  H13  H 0 1 N N N 17.571 -1.773 -6.315  -2.339 1.237  -1.254 H13  GMY 50 
GMY H15  H15  H 0 1 N N N 18.108 -2.391 -4.491  -3.743 -0.464 -1.275 H15  GMY 51 
GMY H16  H16  H 0 1 N N N 16.534 -3.899 -2.382  -2.399 -1.316 0.825  H16  GMY 52 
GMY H17  H17  H 0 1 N N N 16.808 -0.844 -2.677  -4.346 -3.169 -0.745 H17  GMY 53 
GMY H18  H18  H 0 1 N N N 14.655 -0.359 -2.116  -2.349 -4.353 -1.233 H18  GMY 54 
GMY H19  H19  H 0 1 N N N 14.039 -3.373 -2.466  -0.994 -2.325 0.760  H19  GMY 55 
GMY HN2  HN2  H 0 1 N N N 10.822 -5.332 -1.937  2.943  -3.996 -0.682 HN2  GMY 56 
GMY H261 H261 H 0 0 N N N 10.687 -5.021 -10.178 7.671  0.294  0.909  H261 GMY 57 
GMY H262 H262 H 0 0 N N N 11.067 -6.374 -9.059  7.797  2.069  0.856  H262 GMY 58 
GMY H263 H263 H 0 0 N N N 9.594  -5.379 -8.798  6.612  1.292  1.934  H263 GMY 59 
GMY H271 H271 H 0 0 N N N 13.232 0.879  -5.074  3.590  1.798  -2.279 H271 GMY 60 
GMY H272 H272 H 0 0 N N N 11.447 0.956  -5.259  2.396  3.093  -2.535 H272 GMY 61 
GMY H273 H273 H 0 0 N N N 12.179 -0.196 -4.092  3.876  3.418  -1.601 H273 GMY 62 
GMY H291 H291 H 0 0 N N N 15.191 3.298  -6.979  0.671  0.479  2.652  H291 GMY 63 
GMY H292 H292 H 0 0 N N N 14.565 2.187  -5.714  1.444  2.082  2.713  H292 GMY 64 
GMY H293 H293 H 0 0 N N N 16.181 1.899  -6.443  -0.311 1.930  2.967  H293 GMY 65 
GMY HO0  HO0  H 0 1 N N N 15.249 -1.490 -10.114 -1.504 4.758  -1.592 HO0  GMY 66 
GMY H311 H311 H 0 0 N N N 17.740 -3.191 -8.334  -3.259 4.083  -1.278 H311 GMY 67 
GMY H312 H312 H 0 0 N N N 16.953 -2.354 -9.716  -4.131 3.861  0.258  H312 GMY 68 
GMY H313 H313 H 0 0 N N N 17.978 -1.426 -8.570  -2.774 5.009  0.162  H313 GMY 69 
GMY H321 H321 H 0 0 N N N 15.834 -4.917 -4.372  -3.685 2.304  1.962  H321 GMY 70 
GMY H322 H322 H 0 0 N N N 14.737 -4.398 -5.696  -5.206 1.446  1.618  H322 GMY 71 
GMY H323 H323 H 0 0 N N N 16.281 -5.229 -6.083  -3.878 0.603  2.451  H323 GMY 72 
GMY HN61 HN61 H 0 0 N N N 21.341 -4.993 -5.316  -8.002 -0.430 -0.387 HN61 GMY 73 
GMY HN62 HN62 H 0 0 N N N 20.289 -5.890 -4.272  -8.051 0.300  -1.900 HN62 GMY 74 
GMY H381 H381 H 0 0 N N N 19.575 -2.528 -0.722  -2.969 -3.314 2.503  H381 GMY 75 
GMY H382 H382 H 0 0 N N N 17.876 -2.008 -0.463  -2.649 -1.661 3.081  H382 GMY 76 
GMY H383 H383 H 0 0 N N N 18.276 -3.757 -0.552  -4.086 -2.542 3.655  H383 GMY 77 
GMY H391 H391 H 0 0 N N N 11.018 -1.294 -0.250  -0.745 -4.778 -1.939 H391 GMY 78 
GMY H392 H392 H 0 0 N N N 12.691 -0.782 0.155   0.819  -4.101 -2.453 H392 GMY 79 
GMY H393 H393 H 0 0 N N N 11.931 -0.236 -1.378  0.769  -5.412 -1.251 H393 GMY 80 
# 
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 
GMY C1  C2   SING N N 1  
GMY C1  C6   DOUB N N 2  
GMY C1  C7   SING N N 3  
GMY C2  C3   SING N N 4  
GMY C2  O23  DOUB N N 5  
GMY C3  C4   DOUB N N 6  
GMY C3  N22  SING N N 7  
GMY C4  C5   SING N N 8  
GMY C4  H4   SING N N 9  
GMY C5  C6   SING N N 10 
GMY C5  O24  DOUB N N 11 
GMY C6  O25  SING N N 12 
GMY C7  C8   SING N N 13 
GMY C7  H71  SING N N 14 
GMY C7  H72  SING N N 15 
GMY C8  C9   SING N N 16 
GMY C8  C27  SING N N 17 
GMY C8  H8   SING N N 18 
GMY C9  C10  SING N N 19 
GMY C9  H91  SING N N 20 
GMY C9  H92  SING N N 21 
GMY C10 C11  SING N N 22 
GMY C10 O28  SING N N 23 
GMY C10 H10  SING N N 24 
GMY C11 C12  SING N N 25 
GMY C11 O30  SING N N 26 
GMY C11 H11  SING N N 27 
GMY C12 C13  SING N N 28 
GMY C12 C31  SING N N 29 
GMY C12 H12  SING N N 30 
GMY C13 C14  DOUB N E 31 
GMY C13 H13  SING N N 32 
GMY C14 C15  SING N N 33 
GMY C14 C32  SING N N 34 
GMY C15 C16  SING N N 35 
GMY C15 O33  SING N N 36 
GMY C15 H15  SING N N 37 
GMY C16 C17  SING N N 38 
GMY C16 O37  SING N N 39 
GMY C16 H16  SING N N 40 
GMY C17 C18  DOUB N Z 41 
GMY C17 H17  SING N N 42 
GMY C18 C19  SING N N 43 
GMY C18 H18  SING N N 44 
GMY C19 C20  DOUB N E 45 
GMY C19 H19  SING N N 46 
GMY C20 C21  SING N N 47 
GMY C20 C39  SING N N 48 
GMY C21 N22  SING N N 49 
GMY C21 O40  DOUB N N 50 
GMY N22 HN2  SING N N 51 
GMY O25 C26  SING N N 52 
GMY C26 H261 SING N N 53 
GMY C26 H262 SING N N 54 
GMY C26 H263 SING N N 55 
GMY C27 H271 SING N N 56 
GMY C27 H272 SING N N 57 
GMY C27 H273 SING N N 58 
GMY O28 C29  SING N N 59 
GMY C29 H291 SING N N 60 
GMY C29 H292 SING N N 61 
GMY C29 H293 SING N N 62 
GMY O30 HO0  SING N N 63 
GMY C31 H311 SING N N 64 
GMY C31 H312 SING N N 65 
GMY C31 H313 SING N N 66 
GMY C32 H321 SING N N 67 
GMY C32 H322 SING N N 68 
GMY C32 H323 SING N N 69 
GMY O33 C34  SING N N 70 
GMY C34 O35  DOUB N N 71 
GMY C34 N36  SING N N 72 
GMY N36 HN61 SING N N 73 
GMY N36 HN62 SING N N 74 
GMY O37 C38  SING N N 75 
GMY C38 H381 SING N N 76 
GMY C38 H382 SING N N 77 
GMY C38 H383 SING N N 78 
GMY C39 H391 SING N N 79 
GMY C39 H392 SING N N 80 
GMY C39 H393 SING N N 81 
# 
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 
GMY SMILES           ACDLabs              12.01 "O=C1C(OC)=C2C(=O)C(=C1)NC(=O)C(=CC=CC(OC)C(OC(=O)N)C(=CC(C)C(O)C(OC)CC(C)C2)C)C" 
GMY InChI            InChI                1.03  
"InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8-,16-9+,18-13+/t15-,17-,22-,23-,24+,26-/m0/s1" 
GMY InChIKey         InChI                1.03  QTQAWLPCGQOSGP-JNTUZXSDSA-N 
GMY SMILES_CANONICAL CACTVS               3.370 "CO[C@H]1C[C@@H](C)CC2=C(OC)C(=O)C=C(NC(=O)\C(=C\C=C/[C@H](OC)[C@@H](OC(N)=O)/C(=C/[C@H](C)[C@H]1O)C)C)C2=O" 
GMY SMILES           CACTVS               3.370 "CO[CH]1C[CH](C)CC2=C(OC)C(=O)C=C(NC(=O)C(=CC=C[CH](OC)[CH](OC(N)=O)C(=C[CH](C)[CH]1O)C)C)C2=O" 
GMY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)/C)OC)OC(=O)N)\C)C)O)OC" 
GMY SMILES           "OpenEye OEToolkits" 1.7.6 "CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)C)C)O)OC" 
# 
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 
GMY "SYSTEMATIC NAME" ACDLabs              12.01 "(4E,6Z,8S,9S,10E,12S,13R,14S,16S)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate"                 
GMY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(3S,5S,6R,7S,8E,10S,11S,12Z,14E)-5,11,21-trimethoxy-3,7,9,15-tetramethyl-6-oxidanyl-16,20,22-tris(oxidanylidene)-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] carbamate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
GMY "Create component"   1999-07-08 RCSB 
GMY "Modify descriptor"  2011-06-04 RCSB 
GMY "Obsolete component" 2012-03-12 RCSB 
# 
