data_SOD
# 
_chem_comp.id                                    SOD 
_chem_comp.name                                  
"(1S,4S,5S,6R,9S,11S)-6-CHLORO-9-FORMYL-13-ISOPROPYL-5-METHYL-2-({[(3AR,5R,7R ,7AS)-7-METHYL-3-METHYLENEHEXAHYDRO-2H-FURO[2,3-C]PYRAN-5-YL]OXY}METHYL)TETR ACYCLO[7.4.0.02,11.04,8]TRIDEC-12-ENE-1-CARBOXYLIC ACI" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H39 Cl O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-11-06 
_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                        519.069 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SOD 
_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        2E1R 
_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 
SOD C1   C1   C  0 1 N N R 15.554 -60.805 -52.724 3.458  -1.167 -1.188  C1   SOD 1  
SOD C2   C2   C  0 1 N N S 15.185 -59.295 -52.806 3.448  -0.137 -2.361  C2   SOD 2  
SOD C3   C3   C  0 1 N N R 16.594 -60.872 -53.995 3.480  -0.180 0.048   C3   SOD 3  
SOD C4   C4   C  0 1 N N N 16.306 -60.829 -51.321 2.066  -1.771 -1.339  C4   SOD 4  
SOD C5   C5   C  0 1 N N N 14.417 -61.906 -52.771 4.549  -2.195 -1.268  C5   SOD 5  
SOD C6   C6   C  0 1 N N R 16.682 -58.935 -52.595 2.104  0.474  -1.843  C6   SOD 6  
SOD C7   C7   C  0 1 N N N 14.451 -58.874 -54.184 4.716  0.779  -2.388  C7   SOD 7  
SOD C8   C8   C  0 1 N N N 14.224 -58.720 -51.706 3.325  -0.725 -3.792  C8   SOD 8  
SOD C9   C9   C  0 1 N N S 15.772 -60.750 -55.340 4.851  0.518  0.108   C9   SOD 9  
SOD C10  C10  C  0 1 N N N 17.516 -59.636 -53.703 2.338  0.821  -0.347  C10  SOD 10 
SOD C11  C11  C  0 1 N N N 17.362 -62.212 -53.920 3.182  -0.870 1.349   C11  SOD 11 
SOD C12  C12  C  0 1 N N N 16.991 -59.611 -51.282 1.258  -0.784 -1.763  C12  SOD 12 
SOD C13  C13  C  0 1 N N N 16.262 -61.938 -50.255 1.703  -3.171 -1.013  C13  SOD 13 
SOD O14  O14  O  0 1 N N N 13.206 -61.521 -52.791 4.519  -2.832 -2.464  O14  SOD 14 
SOD O15  O15  O  0 1 N N N 14.831 -63.095 -52.757 5.358  -2.431 -0.383  O15  SOD 15 
SOD C16  C16  C  0 1 N N R 15.183 -59.319 -55.467 5.034  1.470  -1.074  C16  SOD 16 
SOD O17  O17  O  0 1 N N N 13.950 -57.333 -51.839 3.171  0.355  -4.682  O17  SOD 17 
SOD C18  C18  C  0 1 N N N 16.463 -60.821 -56.732 5.174  1.446  1.274   C18  SOD 18 
SOD O19  O19  O  0 1 N N N 18.555 -62.356 -53.636 2.167  -0.665 2.006   O19  SOD 19 
SOD C20  C20  C  0 1 N N N 17.574 -62.121 -49.485 0.700  -3.219 0.143   C20  SOD 20 
SOD C21  C21  C  0 1 N N N 15.145 -61.676 -49.244 1.139  -3.900 -2.237  C21  SOD 21 
SOD C22  C22  C  0 1 N N S 14.423 -59.411 -56.826 6.408  2.107  -0.798  C22  SOD 22 
SOD C24  C24  C  0 1 N N R 15.451 -60.190 -57.748 6.386  2.260  0.760   C24  SOD 23 
SOD C25  C25  C  0 1 N N N 13.002 -60.026 -56.714 7.584  1.337  -1.395  C25  SOD 24 
SOD C52  C52  C  0 1 N N S 13.095 -57.001 -50.766 3.011  -0.080 -6.029  C52  SOD 25 
SOD C53  C53  C  0 1 N N N 13.752 -55.858 -49.968 2.852  1.170  -6.910  C53  SOD 26 
SOD C54  C54  C  0 1 N N R 12.822 -55.574 -48.808 2.778  0.730  -8.361  C54  SOD 27 
SOD C55  C55  C  0 1 N N R 11.486 -55.128 -49.317 4.024  -0.075 -8.690  C55  SOD 28 
SOD C56  C56  C  0 1 N N S 10.886 -56.299 -50.118 4.073  -1.310 -7.801  C56  SOD 29 
SOD O56  O56  O  0 1 N N N 11.760 -56.606 -51.221 4.136  -0.874 -6.432  O56  SOD 30 
SOD C61  C61  C  0 1 N N N 9.528  -55.930 -50.676 5.304  -2.160 -8.084  C61  SOD 31 
SOD O64  O64  O  0 1 N N N 10.734 -54.797 -48.149 3.916  -0.320 -10.093 O64  SOD 32 
SOD C65  C65  C  0 1 N N N 11.678 -54.047 -47.355 3.424  0.923  -10.659 C65  SOD 33 
SOD CL5  CL5  CL 0 0 N N N 14.881 -61.545 -58.559 7.880  1.748  1.586   CL5  SOD 34 
SOD C64  C64  C  0 1 N N N 13.045 -54.542 -47.779 2.823  1.680  -9.507  C64  SOD 35 
SOD C70  C70  C  0 1 N N N 14.209 -54.173 -47.253 2.496  2.975  -9.512  C70  SOD 36 
SOD H14  H14  H  0 1 N N N 12.632 -62.278 -52.794 5.227  -3.508 -2.537  H14  SOD 37 
SOD H12  H12  H  0 1 N N N 17.610 -59.234 -50.482 0.195  -0.846 -1.934  H12  SOD 38 
SOD H6   H6   H  0 1 N N N 16.894 -57.856 -52.615 1.672  1.266  -2.455  H6   SOD 39 
SOD H101 1H10 H  0 0 N N N 18.521 -59.925 -53.361 2.595  1.872  -0.204  H101 SOD 40 
SOD H102 2H10 H  0 0 N N N 17.737 -59.009 -54.579 1.430  0.665  0.253   H102 SOD 41 
SOD H11  H11  H  0 1 N N N 16.801 -63.109 -54.137 3.944  -1.591 1.691   H11  SOD 42 
SOD H9   H9   H  0 1 N N N 15.127 -61.631 -55.201 5.631  -0.256 0.096   H9   SOD 43 
SOD H181 1H18 H  0 0 N N N 17.408 -60.258 -56.725 4.336  2.125  1.473   H181 SOD 44 
SOD H182 2H18 H  0 0 N N N 16.712 -61.857 -57.004 5.375  0.895  2.198   H182 SOD 45 
SOD H24  H24  H  0 1 N N N 15.796 -59.466 -58.501 6.243  3.313  1.025   H24  SOD 46 
SOD H22  H22  H  0 1 N N N 14.163 -58.432 -57.254 6.428  3.110  -1.244  H22  SOD 47 
SOD H251 1H25 H  0 0 N N N 12.747 -60.171 -55.654 7.916  1.803  -2.328  H251 SOD 48 
SOD H252 2H25 H  0 0 N N N 12.271 -59.346 -57.177 8.428  1.322  -0.699  H252 SOD 49 
SOD H253 3H25 H  0 0 N N N 12.981 -60.996 -57.232 7.297  0.303  -1.611  H253 SOD 50 
SOD H16  H16  H  0 1 N N N 15.890 -58.478 -55.518 4.336  2.314  -1.005  H16  SOD 51 
SOD H71  1H7  H  0 1 N N N 13.454 -59.338 -54.188 4.602  1.543  -3.168  H71  SOD 52 
SOD H72  2H7  H  0 1 N N N 14.426 -57.774 -54.203 5.568  0.157  -2.687  H72  SOD 53 
SOD H81  1H8  H  0 1 N N N 13.269 -59.262 -51.774 2.458  -1.369 -3.827  H81  SOD 54 
SOD H82  2H8  H  0 1 N N N 14.731 -58.853 -50.739 4.228  -1.274 -4.018  H82  SOD 55 
SOD H52  H52  H  0 1 N N N 12.957 -57.890 -50.133 2.110  -0.702 -6.069  H52  SOD 56 
SOD H56  H56  H  0 1 N N N 10.778 -57.163 -49.446 3.188  -1.942 -7.944  H56  SOD 57 
SOD H611 1H61 H  0 0 N N N 8.805  -55.840 -49.852 5.687  -1.959 -9.089  H611 SOD 58 
SOD H612 2H61 H  0 0 N N N 9.599  -54.970 -51.208 6.097  -1.940 -7.363  H612 SOD 59 
SOD H613 3H61 H  0 0 N N N 9.194  -56.712 -51.374 5.060  -3.224 -8.015  H613 SOD 60 
SOD H55  H55  H  0 1 N N N 11.511 -54.257 -49.989 4.933  0.523  -8.519  H55  SOD 61 
SOD H651 1H65 H  0 0 N N N 11.577 -52.968 -47.543 2.680  0.674  -11.421 H651 SOD 62 
SOD H652 2H65 H  0 0 N N N 11.509 -54.192 -46.278 4.267  1.455  -11.109 H652 SOD 63 
SOD H701 1H70 H  0 0 N N N 14.952 -54.759 -47.774 2.066  3.441  -8.632  H701 SOD 64 
SOD H702 2H70 H  0 0 N N N 14.376 -53.444 -46.473 2.654  3.583  -10.395 H702 SOD 65 
SOD H54  H54  H  0 1 N N N 12.974 -56.547 -48.318 1.881  0.108  -8.500  H54  SOD 66 
SOD H531 1H53 H  0 0 N N N 14.746 -56.159 -49.605 3.705  1.844  -6.754  H531 SOD 67 
SOD H532 2H53 H  0 0 N N N 13.900 -54.965 -50.593 1.957  1.732  -6.616  H532 SOD 68 
SOD H13  H13  H  0 1 N N N 16.077 -62.864 -50.819 2.612  -3.707 -0.697  H13  SOD 69 
SOD H201 1H20 H  0 0 N N N 18.413 -62.165 -50.195 -0.234 -2.709 -0.119  H201 SOD 70 
SOD H202 2H20 H  0 0 N N N 17.718 -61.273 -48.799 1.111  -2.732 1.034   H202 SOD 71 
SOD H203 3H20 H  0 0 N N N 17.533 -63.057 -48.908 0.455  -4.252 0.412   H203 SOD 72 
SOD H211 1H21 H  0 0 N N N 15.573 -61.613 -48.232 1.860  -3.887 -3.062  H211 SOD 73 
SOD H212 2H21 H  0 0 N N N 14.643 -60.728 -49.489 0.214  -3.430 -2.591  H212 SOD 74 
SOD H213 3H21 H  0 0 N N N 14.415 -62.498 -49.283 0.917  -4.947 -2.006  H213 SOD 75 
# 
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 
SOD C1  C5   SING N N 1  
SOD C1  C4   SING N N 2  
SOD C1  C3   SING N N 3  
SOD C1  C2   SING N N 4  
SOD C2  C7   SING N N 5  
SOD C2  C6   SING N N 6  
SOD C2  C8   SING N N 7  
SOD C3  C10  SING N N 8  
SOD C3  C11  SING N N 9  
SOD C3  C9   SING N N 10 
SOD C4  C12  DOUB N N 11 
SOD C4  C13  SING N N 12 
SOD C5  O14  SING N N 13 
SOD C5  O15  DOUB N N 14 
SOD C6  C12  SING N N 15 
SOD C6  H6   SING N N 16 
SOD C6  C10  SING N N 17 
SOD C7  C16  SING N N 18 
SOD C7  H71  SING N N 19 
SOD C7  H72  SING N N 20 
SOD C8  H81  SING N N 21 
SOD C8  H82  SING N N 22 
SOD C8  O17  SING N N 23 
SOD C9  H9   SING N N 24 
SOD C9  C18  SING N N 25 
SOD C9  C16  SING N N 26 
SOD C10 H101 SING N N 27 
SOD C10 H102 SING N N 28 
SOD C11 H11  SING N N 29 
SOD C11 O19  DOUB N N 30 
SOD C12 H12  SING N N 31 
SOD C13 H13  SING N N 32 
SOD C13 C20  SING N N 33 
SOD C13 C21  SING N N 34 
SOD O14 H14  SING N N 35 
SOD C16 C22  SING N N 36 
SOD C16 H16  SING N N 37 
SOD O17 C52  SING N N 38 
SOD C18 H181 SING N N 39 
SOD C18 H182 SING N N 40 
SOD C18 C24  SING N N 41 
SOD C20 H201 SING N N 42 
SOD C20 H202 SING N N 43 
SOD C20 H203 SING N N 44 
SOD C21 H211 SING N N 45 
SOD C21 H212 SING N N 46 
SOD C21 H213 SING N N 47 
SOD C22 C24  SING N N 48 
SOD C22 H22  SING N N 49 
SOD C22 C25  SING N N 50 
SOD C24 H24  SING N N 51 
SOD C24 CL5  SING N N 52 
SOD C25 H251 SING N N 53 
SOD C25 H252 SING N N 54 
SOD C25 H253 SING N N 55 
SOD C52 H52  SING N N 56 
SOD C52 O56  SING N N 57 
SOD C52 C53  SING N N 58 
SOD C53 C54  SING N N 59 
SOD C53 H531 SING N N 60 
SOD C53 H532 SING N N 61 
SOD C54 C64  SING N N 62 
SOD C54 C55  SING N N 63 
SOD C54 H54  SING N N 64 
SOD C55 C56  SING N N 65 
SOD C55 H55  SING N N 66 
SOD C55 O64  SING N N 67 
SOD C56 O56  SING N N 68 
SOD C56 H56  SING N N 69 
SOD C56 C61  SING N N 70 
SOD C61 H611 SING N N 71 
SOD C61 H612 SING N N 72 
SOD C61 H613 SING N N 73 
SOD O64 C65  SING N N 74 
SOD C65 H651 SING N N 75 
SOD C65 H652 SING N N 76 
SOD C65 C64  SING N N 77 
SOD C64 C70  DOUB N N 78 
SOD C70 H701 SING N N 79 
SOD C70 H702 SING N N 80 
# 
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 
SOD SMILES           ACDLabs              10.04 ClC6CC2C(CC3(C1C=C(C(C)C)C3(C(=O)O)C2(C=O)C1)COC5OC(C4OC/C(=C)C4C5)C)C6C 
SOD InChI            InChI                1.02b 
InChI=1/C29H39ClO6/c1-14(2)21-6-18-9-27(12-31)22-8-23(30)16(4)20(22)10-28(18,29(21,27)26(32)33)13-35-24-7-19-15(3)11-34-25(19)17(5)36-24/h6,12,14,16-20,22-25H,3,7-11,13H2,1-2,4-5H3,(H,32,33)/t16-,17+,18-,19-,20+,22+,23+,24+,25+,27-,28-,29-/m0/s1/f/h32H 
SOD InChIKey         InChI                1.02b OFLZRRPTCKISFB-QKTFYVIXDZ 
SOD SMILES_CANONICAL CACTVS               3.341 CC(C)C1=C[C@H]2C[C@]3(C=O)[C@@H]4C[C@@H](Cl)[C@@H](C)[C@H]4C[C@@]2(CO[C@H]5C[C@@H]6[C@H](OCC6=C)[C@@H](C)O5)[C@]13C(O)=O 
SOD SMILES           CACTVS               3.341 CC(C)C1=C[CH]2C[C]3(C=O)[CH]4C[CH](Cl)[CH](C)[CH]4C[C]2(CO[CH]5C[CH]6[CH](OCC6=C)[CH](C)O5)[C]13C(O)=O 
SOD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H]1[C@@H](C[C@@H]2[C@@H]1C[C@@]3([C@@H]4C[C@]2([C@]3(C(=C4)C(C)C)C(=O)O)C=O)CO[C@H]5C[C@@H]6[C@@H]([C@H](O5)C)OCC6=C)Cl 
SOD SMILES           "OpenEye OEToolkits" 1.5.0 CC1C(CC2C1CC3(C4CC2(C3(C(=C4)C(C)C)C(=O)O)C=O)COC5CC6C(C(O5)C)OCC6=C)Cl 
# 
_pdbx_chem_comp_identifier.comp_id           SOD 
_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        
"(1R,3aR,4S,4aR,6R,7S,7aS,8aS)-6-chloro-4-formyl-7-methyl-3-(1-methylethyl)-8a-({[(3aS,5R,7R,7aS)-7-methyl-3-methylidenehexahydro-2H-furo[2,3-c]pyran-5-yl]oxy}methyl)-4,4a,5,6,7,7a,8,8a-octahydro-1,4-methano-s-indacene-3a(1H)-carboxylic acid" 
# 
