data_7WU # _chem_comp.id 7WU _chem_comp.name "methyl (2S,4aR,4bS,5S,6aS,10aS,10bS,12aS)-2,4b,7,7,10a,12,12a-heptamethyl-5-oxidanyl-1,4,6,8-tetrakis(oxidanylidene)-4a,5,6a,9,10,10b-hexahydronaphtho[1,2-h]isochromene-2-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H34 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-31 _chem_comp.pdbx_modified_date 2017-07-21 _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 474.543 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7WU _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 5WQH _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 7WU OBB O1 O 0 1 N N N 141.235 54.167 18.470 3.474 -2.190 -0.816 OBB 7WU 1 7WU CBA C1 C 0 1 N N N 142.343 54.013 18.988 3.149 -1.247 -0.134 CBA 7WU 2 7WU CAL C2 C 0 1 N N S 143.455 53.473 18.272 1.884 -1.258 0.696 CAL 7WU 3 7WU CAR C3 C 0 1 N N N 143.974 54.687 17.474 2.341 -1.416 2.154 CAR 7WU 4 7WU CAM C4 C 0 1 N N N 143.147 52.437 17.322 0.946 -2.369 0.412 CAM 7WU 5 7WU CAO C5 C 0 1 N N N 142.287 52.649 16.236 1.414 -3.795 0.585 CAO 7WU 6 7WU CAN C6 C 0 1 N N N 143.800 51.196 17.304 -0.289 -2.174 0.034 CAN 7WU 7 7WU CAJ C7 C 0 1 N N S 144.732 50.778 18.264 -0.876 -0.809 -0.150 CAJ 7WU 8 7WU CAE C8 C 0 1 N N S 145.508 49.473 17.869 -2.393 -0.838 -0.164 CAE 7WU 9 7WU CAP C9 C 0 1 N N N 146.150 49.594 16.475 -2.918 -1.498 1.108 CAP 7WU 10 7WU CAF C10 C 0 1 N N N 144.527 48.321 17.883 -2.853 -1.705 -1.352 CAF 7WU 11 7WU CAA C11 C 0 1 N N N 145.278 46.994 17.809 -4.373 -1.830 -1.340 CAA 7WU 12 7WU CAB C12 C 0 1 N N N 146.200 46.860 18.866 -5.035 -0.483 -1.254 CAB 7WU 13 7WU OAS O2 O 0 1 N N N 146.130 45.908 19.642 -6.072 -0.293 -1.863 OAS 7WU 14 7WU CAC C13 C 0 1 N N N 147.209 47.801 19.013 -4.460 0.646 -0.423 CAC 7WU 15 7WU CAT C14 C 0 1 N N N 147.891 47.592 20.369 -4.862 1.968 -1.121 CAT 7WU 16 7WU CAU C15 C 0 1 N N N 148.269 47.584 17.928 -5.119 0.641 0.957 CAU 7WU 17 7WU CAD C16 C 0 1 N N S 146.484 49.176 19.051 -2.952 0.561 -0.391 CAD 7WU 18 7WU CAG C17 C 0 1 N N N 147.271 50.297 19.309 -2.280 1.531 0.539 CAG 7WU 19 7WU OAV O3 O 0 1 N N N 148.476 50.389 19.049 -2.857 2.233 1.323 OAV 7WU 20 7WU CAH C18 C 0 1 N N S 146.520 51.341 19.863 -0.759 1.607 0.436 CAH 7WU 21 7WU OAW O4 O 0 1 N N N 147.351 52.324 20.511 -0.302 2.571 1.384 OAW 7WU 22 7WU CAI C19 C 0 1 N N S 145.611 51.962 18.759 -0.204 0.212 0.762 CAI 7WU 23 7WU CAQ C20 C 0 1 N N N 146.503 52.630 17.685 -0.481 -0.056 2.242 CAQ 7WU 24 7WU CAK C21 C 0 1 N N R 144.475 52.915 19.358 1.280 0.134 0.483 CAK 7WU 25 7WU CAX C22 C 0 1 N N N 144.852 53.945 20.293 2.202 1.073 1.204 CAX 7WU 26 7WU OBC O5 O 0 1 N N N 145.953 54.001 20.848 1.849 1.866 2.039 OBC 7WU 27 7WU OAY O6 O 0 1 N N N 143.868 54.844 20.609 3.518 0.975 0.882 OAY 7WU 28 7WU CAZ C23 C 0 1 N N S 142.502 54.468 20.312 3.997 0.010 -0.081 CAZ 7WU 29 7WU CBD C24 C 0 1 N N N 141.666 55.731 20.485 5.434 -0.389 0.302 CBD 7WU 30 7WU CBE C25 C 0 1 N N N 141.994 53.493 21.205 4.041 0.637 -1.455 CBE 7WU 31 7WU OBG O7 O 0 1 N N N 142.686 52.984 22.093 3.866 -0.046 -2.436 OBG 7WU 32 7WU OBF O8 O 0 1 N N N 140.698 53.145 20.965 4.274 1.952 -1.585 OBF 7WU 33 7WU CBH C26 C 0 1 N N N 140.054 52.893 22.216 4.303 2.486 -2.935 CBH 7WU 34 7WU H1 H1 H 0 1 N N N 144.221 55.504 18.168 3.069 -0.640 2.393 H1 7WU 35 7WU H2 H2 H 0 1 N N N 144.874 54.398 16.912 1.481 -1.323 2.817 H2 7WU 36 7WU H3 H3 H 0 1 N N N 143.196 55.024 16.773 2.798 -2.396 2.287 H3 7WU 37 7WU H4 H4 H 0 1 N N N 141.818 53.640 16.327 1.212 -4.122 1.605 H4 7WU 38 7WU H5 H5 H 0 1 N N N 142.861 52.600 15.299 0.884 -4.439 -0.115 H5 7WU 39 7WU H6 H6 H 0 1 N N N 141.507 51.874 16.229 2.486 -3.851 0.391 H6 7WU 40 7WU H7 H7 H 0 1 N N N 143.569 50.517 16.496 -0.911 -3.032 -0.147 H7 7WU 41 7WU H8 H8 H 0 1 N N N 144.145 50.486 19.148 -0.580 -0.524 -1.183 H8 7WU 42 7WU H9 H9 H 0 1 N N N 146.862 50.433 16.470 -2.396 -2.441 1.271 H9 7WU 43 7WU H10 H10 H 0 1 N N N 146.681 48.661 16.234 -2.747 -0.836 1.957 H10 7WU 44 7WU H11 H11 H 0 1 N N N 145.366 49.775 15.725 -3.987 -1.687 1.004 H11 7WU 45 7WU H12 H12 H 0 1 N N N 143.853 48.406 17.018 -2.521 -1.236 -2.277 H12 7WU 46 7WU H13 H13 H 0 1 N N N 143.939 48.355 18.812 -2.397 -2.690 -1.264 H13 7WU 47 7WU H14 H14 H 0 1 N N N 144.552 46.169 17.862 -4.689 -2.318 -2.278 H14 7WU 48 7WU H15 H15 H 0 1 N N N 145.821 46.944 16.853 -4.703 -2.469 -0.522 H15 7WU 49 7WU H16 H16 H 0 1 N N N 147.158 47.740 21.176 -5.948 2.039 -1.169 H16 7WU 50 7WU H17 H17 H 0 1 N N N 148.294 46.570 20.423 -4.468 2.812 -0.554 H17 7WU 51 7WU H18 H18 H 0 1 N N N 148.712 48.316 20.482 -4.452 1.985 -2.131 H18 7WU 52 7WU H19 H19 H 0 1 N N N 149.070 48.329 18.043 -4.826 -0.260 1.496 H19 7WU 53 7WU H20 H20 H 0 1 N N N 148.692 46.573 18.026 -4.798 1.520 1.516 H20 7WU 54 7WU H21 H21 H 0 1 N N N 147.806 47.693 16.936 -6.203 0.659 0.843 H21 7WU 55 7WU H22 H22 H 0 1 N N N 145.815 49.090 19.920 -2.608 0.858 -1.421 H22 7WU 56 7WU H23 H23 H 0 1 N N N 145.845 50.918 20.621 -0.480 1.902 -0.570 H23 7WU 57 7WU H24 H24 H 0 1 N N N 146.835 53.099 20.702 -0.656 3.460 1.244 H24 7WU 58 7WU H25 H25 H 0 1 N N N 147.077 53.449 18.142 -0.263 -1.100 2.469 H25 7WU 59 7WU H26 H26 H 0 1 N N N 147.196 51.884 17.269 0.152 0.588 2.852 H26 7WU 60 7WU H27 H27 H 0 1 N N N 145.870 53.031 16.880 -1.528 0.152 2.459 H27 7WU 61 7WU H28 H28 H 0 1 N N N 143.856 52.222 19.947 1.395 0.370 -0.600 H28 7WU 62 7WU H29 H29 H 0 1 N N N 141.775 56.105 21.514 5.832 -1.075 -0.445 H29 7WU 63 7WU H30 H30 H 0 1 N N N 142.011 56.499 19.777 6.059 0.503 0.345 H30 7WU 64 7WU H31 H31 H 0 1 N N N 140.609 55.500 20.289 5.428 -0.876 1.277 H31 7WU 65 7WU H32 H32 H 0 1 N N N 139.006 52.611 22.039 5.089 1.991 -3.505 H32 7WU 66 7WU H33 H33 H 0 1 N N N 140.572 52.074 22.736 3.340 2.310 -3.415 H33 7WU 67 7WU H34 H34 H 0 1 N N N 140.089 53.801 22.836 4.500 3.557 -2.898 H34 7WU 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 7WU CAO CAM SING N N 1 7WU CAP CAE SING N N 2 7WU CAN CAM DOUB N N 3 7WU CAN CAJ SING N N 4 7WU CAM CAL SING N N 5 7WU CAR CAL SING N N 6 7WU CAQ CAI SING N N 7 7WU CAA CAF SING N N 8 7WU CAA CAB SING N N 9 7WU CAE CAF SING N N 10 7WU CAE CAJ SING N N 11 7WU CAE CAD SING N N 12 7WU CAU CAC SING N N 13 7WU CAJ CAI SING N N 14 7WU CAL CBA SING N N 15 7WU CAL CAK SING N N 16 7WU OBB CBA DOUB N N 17 7WU CAI CAK SING N N 18 7WU CAI CAH SING N N 19 7WU CAB CAC SING N N 20 7WU CAB OAS DOUB N N 21 7WU CBA CAZ SING N N 22 7WU CAC CAD SING N N 23 7WU CAC CAT SING N N 24 7WU OAV CAG DOUB N N 25 7WU CAD CAG SING N N 26 7WU CAG CAH SING N N 27 7WU CAK CAX SING N N 28 7WU CAH OAW SING N N 29 7WU CAX OAY SING N N 30 7WU CAX OBC DOUB N N 31 7WU CAZ CBD SING N N 32 7WU CAZ OAY SING N N 33 7WU CAZ CBE SING N N 34 7WU OBF CBE SING N N 35 7WU OBF CBH SING N N 36 7WU CBE OBG DOUB N N 37 7WU CAR H1 SING N N 38 7WU CAR H2 SING N N 39 7WU CAR H3 SING N N 40 7WU CAO H4 SING N N 41 7WU CAO H5 SING N N 42 7WU CAO H6 SING N N 43 7WU CAN H7 SING N N 44 7WU CAJ H8 SING N N 45 7WU CAP H9 SING N N 46 7WU CAP H10 SING N N 47 7WU CAP H11 SING N N 48 7WU CAF H12 SING N N 49 7WU CAF H13 SING N N 50 7WU CAA H14 SING N N 51 7WU CAA H15 SING N N 52 7WU CAT H16 SING N N 53 7WU CAT H17 SING N N 54 7WU CAT H18 SING N N 55 7WU CAU H19 SING N N 56 7WU CAU H20 SING N N 57 7WU CAU H21 SING N N 58 7WU CAD H22 SING N N 59 7WU CAH H23 SING N N 60 7WU OAW H24 SING N N 61 7WU CAQ H25 SING N N 62 7WU CAQ H26 SING N N 63 7WU CAQ H27 SING N N 64 7WU CAK H28 SING N N 65 7WU CBD H29 SING N N 66 7WU CBD H30 SING N N 67 7WU CBD H31 SING N N 68 7WU CBH H32 SING N N 69 7WU CBH H33 SING N N 70 7WU CBH H34 SING N N 71 # 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 7WU InChI InChI 1.03 "InChI=1S/C26H34O8/c1-12-11-13-23(4)10-9-14(27)22(2,3)16(23)15(28)18(29)25(13,6)17-19(30)34-26(7,21(32)33-8)20(31)24(12,17)5/h11,13,16-18,29H,9-10H2,1-8H3/t13-,16+,17-,18+,23-,24+,25-,26-/m0/s1" 7WU InChIKey InChI 1.03 MLBMGTVSKMSTNI-MVORVNTJSA-N 7WU SMILES_CANONICAL CACTVS 3.385 "COC(=O)[C@@]1(C)OC(=O)[C@@H]2[C@@]3(C)[C@H](O)C(=O)[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)[C@@H]3C=C(C)[C@@]2(C)C1=O" 7WU SMILES CACTVS 3.385 "COC(=O)[C]1(C)OC(=O)[CH]2[C]3(C)[CH](O)C(=O)[CH]4C(C)(C)C(=O)CC[C]4(C)[CH]3C=C(C)[C]2(C)C1=O" 7WU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1=C[C@H]2[C@@]3(CCC(=O)C([C@H]3C(=O)[C@H]([C@@]2([C@@H]4[C@@]1(C(=O)[C@@](OC4=O)(C)C(=O)OC)C)C)O)(C)C)C" 7WU SMILES "OpenEye OEToolkits" 2.0.6 "CC1=CC2C3(CCC(=O)C(C3C(=O)C(C2(C4C1(C(=O)C(OC4=O)(C)C(=O)OC)C)C)O)(C)C)C" # 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 7WU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "methyl (2~{S},4~{a}~{R},4~{b}~{S},5~{S},6~{a}~{S},10~{a}~{S},10~{b}~{S},12~{a}~{S})-2,4~{b},7,7,10~{a},12,12~{a}-heptamethyl-5-oxidanyl-1,4,6,8-tetrakis(oxidanylidene)-4~{a},5,6~{a},9,10,10~{b}-hexahydronaphtho[1,2-h]isochromene-2-carboxylate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7WU "Create component" 2017-01-31 RCSB 7WU "Initial release" 2017-07-26 RCSB #