data_LVA # _chem_comp.id LVA _chem_comp.name "(3R,5R)-7-((1R,2R,6S,8R,8AS)-2,6-DIMETHYL-8-{[(2R)-2-METHYLBUTANOYL]OXY}-1,2,6,7,8,8A-HEXAHYDRONAPHTHALEN-1-YL)-3,5-DIHYDROXYHEPTANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H38 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-04-27 _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 ? _chem_comp.formula_weight 422.555 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LVA _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 1T02 _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 LVA O1 O1 O 0 1 N N N 86.909 124.095 109.838 -0.894 -0.615 8.175 O1 LVA 1 LVA O2 O2 O 0 1 N N N 86.507 128.170 108.114 -0.380 1.194 4.506 O2 LVA 2 LVA O3 O3 O 0 1 N N N 86.864 123.804 107.707 0.587 0.328 6.833 O3 LVA 3 LVA O8 O8 O 0 1 N N N 84.788 129.227 110.408 -0.436 1.254 2.009 O8 LVA 4 LVA O4 O4 O 0 1 N N N 80.841 127.668 105.566 1.129 -0.057 -1.919 O4 LVA 5 LVA C5 C5 C 0 1 N N N 79.054 124.995 108.378 -3.274 -0.073 -3.921 C5 LVA 6 LVA C6 C6 C 0 1 N N N 78.856 126.160 107.545 -1.816 0.088 -4.125 C6 LVA 7 LVA C7 C7 C 0 1 N N R 84.257 128.194 109.522 -0.540 -0.170 1.977 C7 LVA 8 LVA C8 C8 C 0 1 N N N 79.875 124.940 109.429 -3.754 -0.181 -2.694 C8 LVA 9 LVA C9 C9 C 0 1 N N R 79.632 127.431 107.958 -1.000 0.457 -2.923 C9 LVA 10 LVA C10 C10 C 0 1 N N N 86.967 124.566 108.590 -0.440 -0.296 6.952 C10 LVA 11 LVA C11 C11 C 0 1 N N S 80.677 126.143 109.812 -2.915 -0.134 -1.454 C11 LVA 12 LVA C12 C12 C 0 1 N N S 80.962 127.009 108.579 -1.443 -0.423 -1.754 C12 LVA 13 LVA C13 C13 C 0 1 N N R 85.938 126.854 108.348 -0.484 -0.230 4.474 C13 LVA 14 LVA C14 C14 C 0 1 N N N 78.029 126.156 106.515 -1.306 -0.099 -5.328 C14 LVA 15 LVA C15 C15 C 0 1 N N S 79.964 128.209 106.624 0.493 0.418 -3.134 C15 LVA 16 LVA C16 C16 C 0 1 N N N 82.827 127.987 109.966 -1.324 -0.597 0.734 C16 LVA 17 LVA C17 C17 C 0 1 N N N 85.118 126.936 109.609 -1.268 -0.656 3.231 C17 LVA 18 LVA C18 C18 C 0 1 N N N 81.826 128.257 108.857 -0.596 -0.111 -0.519 C18 LVA 19 LVA C19 C19 C 0 1 N N N 78.612 128.587 106.018 0.883 -0.499 -4.291 C19 LVA 20 LVA C20 C20 C 0 1 N N N 79.918 126.866 110.908 -3.031 1.255 -0.825 C20 LVA 21 LVA C21 C21 C 0 1 N N N 87.077 125.953 108.412 -1.212 -0.716 5.729 C21 LVA 22 LVA C22 C22 C 0 1 N N R 77.823 127.339 105.609 0.179 -0.001 -5.561 C22 LVA 23 LVA C23 C23 C 0 1 N N N 78.144 126.939 104.114 0.578 -0.876 -6.752 C23 LVA 24 LVA C24 C24 C 0 1 N N N 81.879 128.353 105.045 2.357 0.375 -1.591 C24 LVA 25 LVA C25 C25 C 0 1 N N S 82.754 127.503 104.174 3.018 -0.118 -0.330 C25 LVA 26 LVA O26 O26 O 0 1 N N N 82.059 129.532 105.295 2.933 1.160 -2.307 O26 LVA 27 LVA C27 C27 C 0 1 N N N 82.364 127.528 102.717 4.400 0.523 -0.193 C27 LVA 28 LVA C28 C28 C 0 1 N N N 82.665 126.087 104.739 3.167 -1.640 -0.394 C28 LVA 29 LVA C29 C29 C 0 1 N N N 83.114 126.580 101.841 5.070 0.022 1.087 C29 LVA 30 LVA HO1 HO1 H 0 1 N N N 86.992 124.713 110.554 -0.398 -0.345 8.960 HO1 LVA 31 LVA HO2 HO2 H 0 1 N N N 87.024 128.118 107.318 -1.283 1.540 4.534 HO2 LVA 32 LVA HO8 HO8 H 0 1 N N N 85.686 129.357 110.129 -1.339 1.599 2.037 HO8 LVA 33 LVA H5 H5 H 0 1 N N N 78.521 124.047 108.191 -3.941 -0.102 -4.769 H5 LVA 34 LVA H7 H7 H 0 1 N N N 84.278 128.479 108.444 0.457 -0.607 1.944 H7 LVA 35 LVA H8 H8 H 0 1 N N N 79.889 123.965 109.946 -4.820 -0.310 -2.578 H8 LVA 36 LVA H9 H9 H 0 1 N N N 79.042 128.048 108.675 -1.256 1.485 -2.666 H9 LVA 37 LVA H11 H11 H 0 1 N N N 81.680 125.863 110.209 -3.285 -0.876 -0.746 H11 LVA 38 LVA H12 H12 H 0 1 N N N 81.562 126.380 107.880 -1.324 -1.473 -2.024 H12 LVA 39 LVA H13 H13 H 0 1 N N N 85.245 126.480 107.557 0.513 -0.666 4.441 H13 LVA 40 LVA H14 H14 H 0 1 N N N 77.519 125.182 106.413 -1.962 -0.324 -6.156 H14 LVA 41 LVA H15 H15 H 0 1 N N N 80.632 129.026 106.982 0.847 1.427 -3.347 H15 LVA 42 LVA H161 1H16 H 0 0 N N N 82.684 126.967 110.394 -2.322 -0.160 0.767 H161 LVA 43 LVA H162 2H16 H 0 0 N N N 82.596 128.596 110.870 -1.404 -1.684 0.710 H162 LVA 44 LVA H171 1H17 H 0 0 N N N 85.740 126.899 110.533 -2.267 -0.220 3.264 H171 LVA 45 LVA H172 2H17 H 0 0 N N N 84.520 126.014 109.797 -1.348 -1.743 3.207 H172 LVA 46 LVA H181 1H18 H 0 0 N N N 82.326 128.626 107.931 0.365 -0.617 -0.601 H181 LVA 47 LVA H182 2H18 H 0 0 N N N 81.198 129.151 109.077 -0.435 0.965 -0.452 H182 LVA 48 LVA H191 1H19 H 0 0 N N N 78.022 129.239 106.703 1.963 -0.470 -4.434 H191 LVA 49 LVA H192 2H19 H 0 0 N N N 78.727 129.297 105.166 0.568 -1.519 -4.072 H192 LVA 50 LVA H201 1H20 H 0 0 N N N 80.515 127.762 111.193 -4.080 1.481 -0.633 H201 LVA 51 LVA H202 2H20 H 0 0 N N N 78.870 127.115 110.619 -2.477 1.276 0.114 H202 LVA 52 LVA H203 3H20 H 0 0 N N N 79.677 126.209 111.776 -2.617 1.998 -1.507 H203 LVA 53 LVA H211 1H21 H 0 0 N N N 87.752 126.334 109.213 -2.211 -0.279 5.761 H211 LVA 54 LVA H212 2H21 H 0 0 N N N 87.678 126.118 107.488 -1.292 -1.803 5.704 H212 LVA 55 LVA H22 H22 H 0 1 N N N 76.748 127.621 105.705 0.456 1.034 -5.756 H22 LVA 56 LVA H231 1H23 H 0 0 N N N 77.991 127.815 103.442 0.075 -0.518 -7.650 H231 LVA 57 LVA H232 2H23 H 0 0 N N N 79.165 126.504 104.008 1.657 -0.825 -6.895 H232 LVA 58 LVA H233 3H23 H 0 0 N N N 77.554 126.052 103.783 0.285 -1.908 -6.558 H233 LVA 59 LVA H25 H25 H 0 1 N N N 83.795 127.900 104.191 2.405 0.150 0.530 H25 LVA 60 LVA H271 1H27 H 0 0 N N N 81.266 127.361 102.611 4.294 1.607 -0.147 H271 LVA 61 LVA H272 2H27 H 0 0 N N N 82.444 128.565 102.316 5.012 0.254 -1.053 H272 LVA 62 LVA H281 1H28 H 0 0 N N N 83.315 125.454 104.091 3.779 -1.909 -1.254 H281 LVA 63 LVA H282 2H28 H 0 0 N N N 82.921 126.024 105.822 3.644 -1.997 0.518 H282 LVA 64 LVA H283 3H28 H 0 0 N N N 81.620 125.707 104.824 2.182 -2.097 -0.491 H283 LVA 65 LVA H291 1H29 H 0 0 N N N 82.825 126.598 100.764 6.055 0.479 1.185 H291 LVA 66 LVA H292 2H29 H 0 0 N N N 84.211 126.746 101.947 4.458 0.291 1.947 H292 LVA 67 LVA H293 3H29 H 0 0 N N N 83.033 125.542 102.241 5.176 -1.061 1.041 H293 LVA 68 # 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 LVA O1 C10 SING N N 1 LVA O1 HO1 SING N N 2 LVA O2 C13 SING N N 3 LVA O2 HO2 SING N N 4 LVA O3 C10 DOUB N N 5 LVA O8 C7 SING N N 6 LVA O8 HO8 SING N N 7 LVA O4 C15 SING N N 8 LVA O4 C24 SING N N 9 LVA C5 C6 SING N N 10 LVA C5 C8 DOUB N N 11 LVA C5 H5 SING N N 12 LVA C6 C9 SING N N 13 LVA C6 C14 DOUB N N 14 LVA C7 C16 SING N N 15 LVA C7 C17 SING N N 16 LVA C7 H7 SING N N 17 LVA C8 C11 SING N N 18 LVA C8 H8 SING N N 19 LVA C9 C12 SING N N 20 LVA C9 C15 SING N N 21 LVA C9 H9 SING N N 22 LVA C10 C21 SING N N 23 LVA C11 C12 SING N N 24 LVA C11 C20 SING N N 25 LVA C11 H11 SING N N 26 LVA C12 C18 SING N N 27 LVA C12 H12 SING N N 28 LVA C13 C17 SING N N 29 LVA C13 C21 SING N N 30 LVA C13 H13 SING N N 31 LVA C14 C22 SING N N 32 LVA C14 H14 SING N N 33 LVA C15 C19 SING N N 34 LVA C15 H15 SING N N 35 LVA C16 C18 SING N N 36 LVA C16 H161 SING N N 37 LVA C16 H162 SING N N 38 LVA C17 H171 SING N N 39 LVA C17 H172 SING N N 40 LVA C18 H181 SING N N 41 LVA C18 H182 SING N N 42 LVA C19 C22 SING N N 43 LVA C19 H191 SING N N 44 LVA C19 H192 SING N N 45 LVA C20 H201 SING N N 46 LVA C20 H202 SING N N 47 LVA C20 H203 SING N N 48 LVA C21 H211 SING N N 49 LVA C21 H212 SING N N 50 LVA C22 C23 SING N N 51 LVA C22 H22 SING N N 52 LVA C23 H231 SING N N 53 LVA C23 H232 SING N N 54 LVA C23 H233 SING N N 55 LVA C24 C25 SING N N 56 LVA C24 O26 DOUB N N 57 LVA C25 C27 SING N N 58 LVA C25 C28 SING N N 59 LVA C25 H25 SING N N 60 LVA C27 C29 SING N N 61 LVA C27 H271 SING N N 62 LVA C27 H272 SING N N 63 LVA C28 H281 SING N N 64 LVA C28 H282 SING N N 65 LVA C28 H283 SING N N 66 LVA C29 H291 SING N N 67 LVA C29 H292 SING N N 68 LVA C29 H293 SING N N 69 # 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 LVA SMILES ACDLabs 10.04 "O=C(O)CC(O)CC(O)CCC2C(C=CC1=CC(CC(OC(=O)C(C)CC)C12)C)C" LVA SMILES_CANONICAL CACTVS 3.341 "CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(O)=O)[C@@H]12" LVA SMILES CACTVS 3.341 "CC[CH](C)C(=O)O[CH]1C[CH](C)C=C2C=C[CH](C)[CH](CC[CH](O)C[CH](O)CC(O)=O)[CH]12" LVA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC[C@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O)O)O)C" LVA SMILES "OpenEye OEToolkits" 1.5.0 "CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O)C" LVA InChI InChI 1.03 "InChI=1S/C24H38O6/c1-5-15(3)24(29)30-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-18(25)12-19(26)13-22(27)28/h6-7,10,14-16,18-21,23,25-26H,5,8-9,11-13H2,1-4H3,(H,27,28)/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1" LVA InChIKey InChI 1.03 QLJODMDSTUBWDW-BXMDZJJMSA-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 LVA "SYSTEMATIC NAME" ACDLabs 10.04 "(3R,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid" LVA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3R,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxy-heptanoic 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 LVA "Create component" 2004-04-27 RCSB LVA "Modify descriptor" 2011-06-04 RCSB #