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 2011-06-04 _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 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" SOD InChI InChI 1.03 "InChI=1S/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" SOD InChIKey InChI 1.03 OFLZRRPTCKISFB-SHWNUAPTSA-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 SOD "SYSTEMATIC NAME" ACDLabs 10.04 "(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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SOD "Create component" 2006-11-06 RCSB SOD "Modify descriptor" 2011-06-04 RCSB #