data_G34
# 
_chem_comp.id                                    G34 
_chem_comp.name                                  "(3AS,4R,5S,6S,8R,9R,9AR,10R)-5-HYDROXY-4,6,9,10-TETRAMETHYL-1-OXO-6-VINYLDECAHYDRO-3A,9-PROPANOCYCLOPENTA[8]ANNULEN-8-YL {[(3-EXO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL]THIO}ACETATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAD 
_chem_comp.formula                               "C30 H47 N O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-01-17 
_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                        517.763 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     G34 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
G34 C8   C8   C 0 1 N N N 52.941 117.769 110.755 7.817  -5.791 6.194 C8   G34 1  
G34 C5   C5   C 0 1 N N R 54.774 118.657 113.188 5.145  -4.751 5.235 C5   G34 2  
G34 C6   C6   C 0 1 N N R 55.307 118.485 111.646 5.493  -4.929 6.759 C6   G34 3  
G34 N1   N1   N 0 1 N N N 53.122 127.403 115.720 -0.168 3.570  6.050 N1   G34 4  
G34 C2   C2   C 0 1 N N N 52.565 115.337 113.083 6.950  -8.107 4.392 C2   G34 5  
G34 C4   C4   C 0 1 N N R 53.623 117.532 113.228 5.995  -5.773 4.413 C4   G34 6  
G34 O1   O1   O 0 1 N N N 54.940 115.456 112.751 4.632  -7.771 4.872 O1   G34 7  
G34 O2   O2   O 0 1 N N N 49.596 119.287 114.140 8.872  -3.848 1.705 O2   G34 8  
G34 C1   C1   C 0 1 N N N 51.554 116.367 112.603 7.995  -7.066 4.015 C1   G34 9  
G34 C3   C3   C 0 1 N N N 53.896 116.019 112.987 5.718  -7.269 4.614 C3   G34 10 
G34 C7   C7   C 0 1 N N N 54.220 118.698 110.560 7.004  -4.806 7.024 C7   G34 11 
G34 C9   C9   C 0 1 N N S 52.352 117.682 112.240 7.535  -5.728 4.658 C9   G34 12 
G34 C10  C10  C 0 1 N N S 51.498 118.969 112.526 8.293  -4.505 3.998 C10  G34 13 
G34 C11  C11  C 0 1 N N S 51.012 119.110 114.034 7.755  -4.096 2.578 C11  G34 14 
G34 C12  C12  C 0 1 N N S 51.723 120.364 114.771 6.803  -2.844 2.524 C12  G34 15 
G34 C13  C13  C 0 1 N N N 53.295 120.274 114.774 5.424  -3.057 3.221 C13  G34 16 
G34 C14  C14  C 0 1 N N R 54.118 120.105 113.468 5.433  -3.274 4.750 C14  G34 17 
G34 C15  C15  C 0 1 N N N 55.935 118.404 114.208 3.632  -5.045 5.019 C15  G34 18 
G34 C16  C16  C 0 1 N N N 56.450 119.467 111.256 4.743  -4.004 7.726 C16  G34 19 
G34 C17  C17  C 0 1 N N N 50.264 119.041 111.511 9.825  -4.729 3.975 C17  G34 20 
G34 C18  C18  C 0 1 N N N 51.310 120.517 116.242 6.492  -2.503 1.042 C18  G34 21 
G34 C19  C19  C 0 1 N N N 51.360 121.649 114.006 7.482  -1.619 3.099 C19  G34 22 
G34 C20  C20  C 0 1 N N N 50.798 122.762 114.391 7.331  -0.382 2.613 C20  G34 23 
G34 O3   O3   O 0 1 N N N 55.178 121.191 113.454 4.445  -2.387 5.301 O3   G34 24 
G34 C21  C21  C 0 1 N N N 55.006 122.330 112.755 4.611  -1.066 4.996 C21  G34 25 
G34 O4   O4   O 0 1 N N N 53.999 122.507 112.124 5.681  -0.511 4.788 O4   G34 26 
G34 C22  C22  C 0 1 N N N 56.083 123.400 112.760 3.249  -0.419 4.965 C22  G34 27 
G34 S1   S1   S 0 1 N N N 55.382 125.049 112.350 3.365  1.342  4.572 S1   G34 28 
G34 C23  C23  C 0 1 N N N 54.689 125.486 113.963 1.589  1.750  4.626 C23  G34 29 
G34 C24  C24  C 0 1 N N N 55.248 126.810 114.474 1.001  1.453  6.017 C24  G34 30 
G34 C25  C25  C 0 1 N N S 54.593 127.123 115.860 -0.377 2.120  6.223 C25  G34 31 
G34 C26  C26  C 0 1 N N N 54.668 125.814 116.729 -1.368 1.740  5.117 C26  G34 32 
G34 C27  C27  C 0 1 N N N 53.342 125.058 116.364 -1.156 2.795  4.029 C27  G34 33 
G34 C28  C28  C 0 1 N N R 52.655 126.017 115.326 -0.058 3.709  4.586 C28  G34 34 
G34 C29  C29  C 0 1 N N N 53.167 125.631 113.898 1.355  3.212  4.205 C29  G34 35 
G34 C30  C30  C 0 1 N N N 52.587 127.711 117.051 -1.254 4.369  6.614 C30  G34 36 
G34 H81  1H8  H 0 1 N N N 52.145 118.169 110.110 8.879  -5.642 6.410 H81  G34 37 
G34 H82  2H8  H 0 1 N N N 53.271 116.750 110.504 7.597  -6.792 6.585 H82  G34 38 
G34 H6   H6   H 0 1 N N N 55.655 117.442 111.659 5.202  -5.951 7.042 H6   G34 39 
G34 H21  1H2  H 0 1 N N N 52.354 115.032 114.119 7.207  -8.631 5.316 H21  G34 40 
G34 H22  2H2  H 0 1 N N N 52.531 114.418 112.479 6.790  -8.824 3.583 H22  G34 41 
G34 H4   H4   H 0 1 N N N 53.483 117.775 114.292 5.770  -5.654 3.350 H4   G34 42 
G34 HO2  HO2  H 0 1 N N N 49.349 119.326 115.057 8.605  -4.179 0.837 HO2  G34 43 
G34 H11A 1H1  H 0 0 N N N 50.820 116.576 113.396 8.989  -7.380 4.352 H11A G34 44 
G34 H12  2H1  H 0 1 N N N 51.007 115.992 111.725 8.034  -6.979 2.922 H12  G34 45 
G34 H71  1H7  H 0 1 N N N 54.664 118.469 109.580 7.201  -5.010 8.085 H71  G34 46 
G34 H72  2H7  H 0 1 N N N 53.881 119.742 110.637 7.356  -3.784 6.852 H72  G34 47 
G34 H10  H10  H 0 1 N N N 52.166 119.827 112.362 8.172  -3.648 4.664 H10  G34 48 
G34 H11  H11  H 0 1 N N N 51.297 118.166 114.522 7.243  -4.948 2.121 H11  G34 49 
G34 H131 1H13 H 0 0 N N N 53.536 119.393 115.388 4.887  -3.868 2.715 H131 G34 50 
G34 H132 2H13 H 0 0 N N N 53.589 121.279 115.110 4.806  -2.171 3.008 H132 G34 51 
G34 H14  H14  H 0 1 N N N 53.397 120.196 112.642 6.368  -2.916 5.173 H14  G34 52 
G34 H151 1H15 H 0 0 N N N 56.892 118.345 113.668 3.153  -5.313 5.966 H151 G34 53 
G34 H152 2H15 H 0 0 N N N 55.973 119.231 114.932 3.123  -4.166 4.612 H152 G34 54 
G34 H153 3H15 H 0 0 N N N 55.755 117.458 114.740 3.498  -5.875 4.319 H153 G34 55 
G34 H161 1H16 H 0 0 N N N 56.385 119.699 110.183 5.404  -3.675 8.533 H161 G34 56 
G34 H162 2H16 H 0 0 N N N 56.350 120.395 111.838 4.373  -3.118 7.201 H162 G34 57 
G34 H163 3H16 H 0 0 N N N 57.423 119.001 111.472 3.889  -4.524 8.170 H163 G34 58 
G34 H171 1H17 H 0 0 N N N 49.322 119.058 112.079 10.271 -4.246 3.101 H171 G34 59 
G34 H172 2H17 H 0 0 N N N 50.342 119.955 110.904 10.288 -4.311 4.874 H172 G34 60 
G34 H173 3H17 H 0 0 N N N 50.279 118.160 110.852 10.056 -5.798 3.934 H173 G34 61 
G34 H181 1H18 H 0 0 N N N 52.210 120.554 116.874 5.447  -2.199 0.929 H181 G34 62 
G34 H182 2H18 H 0 0 N N N 50.736 121.447 116.367 7.129  -1.685 0.694 H182 G34 63 
G34 H183 3H18 H 0 0 N N N 50.688 119.660 116.539 6.668  -3.373 0.402 H183 G34 64 
G34 H19  H19  H 0 1 N N N 51.618 121.625 112.957 8.129  -1.769 3.960 H19  G34 65 
G34 H201 1H20 H 0 0 N N N 50.561 122.734 115.444 7.847  0.455  3.072 H201 G34 66 
G34 H202 2H20 H 0 0 N N N 50.596 123.601 113.742 6.697  -0.182 1.757 H202 G34 67 
G34 H221 1H22 H 0 0 N N N 56.846 123.141 112.012 2.778  -0.527 5.946 H221 G34 68 
G34 H222 2H22 H 0 0 N N N 56.524 123.448 113.767 2.637  -0.908 4.202 H222 G34 69 
G34 H23  H23  H 0 1 N N N 54.967 124.667 114.643 1.106  1.093  3.894 H23  G34 70 
G34 H241 1H24 H 0 0 N N N 56.340 126.735 114.586 1.678  1.812  6.805 H241 G34 71 
G34 H242 2H24 H 0 0 N N N 55.021 127.615 113.760 0.906  0.368  6.153 H242 G34 72 
G34 H25  H25  H 0 1 N N N 55.116 127.987 116.296 -0.753 1.864  7.220 H25  G34 73 
G34 H261 1H26 H 0 0 N N N 55.556 125.215 116.480 -2.398 1.804  5.487 H261 G34 74 
G34 H262 2H26 H 0 0 N N N 54.759 126.021 117.806 -1.215 0.724  4.738 H262 G34 75 
G34 H271 1H27 H 0 0 N N N 52.709 124.900 117.250 -0.888 2.345  3.068 H271 G34 76 
G34 H272 2H27 H 0 0 N N N 53.520 124.049 115.963 -2.086 3.358  3.885 H272 G34 77 
G34 H28  H28  H 0 1 N N N 51.557 125.957 115.317 -0.175 4.746  4.251 H28  G34 78 
G34 H291 1H29 H 0 0 N N N 52.895 126.416 113.177 1.498  3.312  3.122 H291 G34 79 
G34 H292 2H29 H 0 0 N N N 52.708 124.686 113.571 2.091  3.873  4.684 H292 G34 80 
G34 H301 1H30 H 0 0 N N N 53.415 127.788 117.771 -0.931 4.834  7.549 H301 G34 81 
G34 H302 2H30 H 0 0 N N N 52.043 128.666 117.015 -2.122 3.736  6.817 H302 G34 82 
G34 H303 3H30 H 0 0 N N N 51.902 126.910 117.365 -1.548 5.154  5.913 H303 G34 83 
# 
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 
G34 C8  C7   SING N N 1  
G34 C8  C9   SING N N 2  
G34 C8  H81  SING N N 3  
G34 C8  H82  SING N N 4  
G34 C5  C6   SING N N 5  
G34 C5  C4   SING N N 6  
G34 C5  C14  SING N N 7  
G34 C5  C15  SING N N 8  
G34 C6  C7   SING N N 9  
G34 C6  C16  SING N N 10 
G34 C6  H6   SING N N 11 
G34 N1  C28  SING N N 12 
G34 N1  C25  SING N N 13 
G34 N1  C30  SING N N 14 
G34 C2  C1   SING N N 15 
G34 C2  C3   SING N N 16 
G34 C2  H21  SING N N 17 
G34 C2  H22  SING N N 18 
G34 C4  C9   SING N N 19 
G34 C4  C3   SING N N 20 
G34 C4  H4   SING N N 21 
G34 O1  C3   DOUB N N 22 
G34 O2  C11  SING N N 23 
G34 O2  HO2  SING N N 24 
G34 C1  C9   SING N N 25 
G34 C1  H11A SING N N 26 
G34 C1  H12  SING N N 27 
G34 C7  H71  SING N N 28 
G34 C7  H72  SING N N 29 
G34 C9  C10  SING N N 30 
G34 C10 C17  SING N N 31 
G34 C10 C11  SING N N 32 
G34 C10 H10  SING N N 33 
G34 C11 C12  SING N N 34 
G34 C11 H11  SING N N 35 
G34 C12 C19  SING N N 36 
G34 C12 C13  SING N N 37 
G34 C12 C18  SING N N 38 
G34 C13 C14  SING N N 39 
G34 C13 H131 SING N N 40 
G34 C13 H132 SING N N 41 
G34 C14 O3   SING N N 42 
G34 C14 H14  SING N N 43 
G34 C15 H151 SING N N 44 
G34 C15 H152 SING N N 45 
G34 C15 H153 SING N N 46 
G34 C16 H161 SING N N 47 
G34 C16 H162 SING N N 48 
G34 C16 H163 SING N N 49 
G34 C17 H171 SING N N 50 
G34 C17 H172 SING N N 51 
G34 C17 H173 SING N N 52 
G34 C18 H181 SING N N 53 
G34 C18 H182 SING N N 54 
G34 C18 H183 SING N N 55 
G34 C19 C20  DOUB N N 56 
G34 C19 H19  SING N N 57 
G34 C20 H201 SING N N 58 
G34 C20 H202 SING N N 59 
G34 O3  C21  SING N N 60 
G34 C21 O4   DOUB N N 61 
G34 C21 C22  SING N N 62 
G34 C22 S1   SING N N 63 
G34 C22 H221 SING N N 64 
G34 C22 H222 SING N N 65 
G34 S1  C23  SING N N 66 
G34 C23 C29  SING N N 67 
G34 C23 C24  SING N N 68 
G34 C23 H23  SING N N 69 
G34 C24 C25  SING N N 70 
G34 C24 H241 SING N N 71 
G34 C24 H242 SING N N 72 
G34 C25 C26  SING N N 73 
G34 C25 H25  SING N N 74 
G34 C26 C27  SING N N 75 
G34 C26 H261 SING N N 76 
G34 C26 H262 SING N N 77 
G34 C27 C28  SING N N 78 
G34 C27 H271 SING N N 79 
G34 C27 H272 SING N N 80 
G34 C28 C29  SING N N 81 
G34 C28 H28  SING N N 82 
G34 C29 H291 SING N N 83 
G34 C29 H292 SING N N 84 
G34 C30 H301 SING N N 85 
G34 C30 H302 SING N N 86 
G34 C30 H303 SING N N 87 
# 
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 
G34 SMILES           ACDLabs              10.04 O=C1CCC52C1C(C)(C(C)CC2)C(OC(=O)CSC4CC3N(C)C(CC3)C4)CC(\C=C)(C)C(O)C5C 
G34 InChI            InChI                1.02b 
InChI=1/C30H47NO4S/c1-7-28(4)16-24(35-25(33)17-36-22-14-20-8-9-21(15-22)31(20)6)29(5)18(2)10-12-30(19(3)27(28)34)13-11-23(32)26(29)30/h7,18-22,24,26-27,34H,1,8-17H2,2-6H3/t18-,19+,20-,21+,22-,24-,26+,27+,28-,29+,30+/m1/s1 
G34 InChIKey         InChI                1.02b STZYTFJPGGDRJD-NHUWBDDWBH 
G34 SMILES_CANONICAL CACTVS               3.341 C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@]1(C)[C@@H](C[C@@](C)(C=C)[C@@H](O)[C@@H]3C)OC(=O)CSC4C[C@@H]5CC[C@H](C4)N5C 
G34 SMILES           CACTVS               3.341 C[CH]1CC[C]23CCC(=O)[CH]2[C]1(C)[CH](C[C](C)(C=C)[CH](O)[CH]3C)OC(=O)CSC4C[CH]5CC[CH](C4)N5C 
G34 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@@]1([C@@H](C[C@@]([C@H]([C@@H]3C)O)(C)C=C)OC(=O)CSC4C[C@@H]5CC[C@H](C4)N5C)C 
G34 SMILES           "OpenEye OEToolkits" 1.5.0 CC1CCC23CCC(=O)C2C1(C(CC(C(C3C)O)(C)C=C)OC(=O)CSC4CC5CCC(C4)N5C)C 
# 
_pdbx_chem_comp_identifier.comp_id           G34 
_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        "(3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl {[(3-exo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl]sulfanyl}acetate" 
# 
