data_FJA # _chem_comp.id FJA _chem_comp.name "Fusicoccin J aglycone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H34 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;(1S,4R,5R,6R,6aS,9S,9aE,10aR)-9-(methoxymethyl)-6,10a-dimethyl-3-(propan-2-yl)-1,2,4,5,6,6a,7,8,9,10a-decahydrodicyclop enta[a,d][8]annulene-1,4,5-triol ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-07-06 _chem_comp.pdbx_modified_date 2020-06-17 _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 350.492 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FJA _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 3SMM _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 FJA CAA CAA C 0 1 N N R 23.082 -22.135 0.474 0.041 2.437 0.278 CAA FJA 1 FJA CAB CAB C 0 1 N N S 23.200 -20.996 1.566 -1.196 1.832 -0.365 CAB FJA 2 FJA CAC CAC C 0 1 N N N 21.950 -20.098 1.660 -1.485 0.357 -0.229 CAC FJA 3 FJA CAD CAD C 0 1 N N N 21.590 -19.076 0.774 -0.812 -0.752 0.071 CAD FJA 4 FJA CAE CAE C 0 1 N N R 22.087 -18.614 -0.462 0.476 -0.702 0.873 CAE FJA 5 FJA CAF CAF C 0 1 N N N 23.398 -19.310 -0.906 1.485 -0.169 -0.109 CAF FJA 6 FJA CAG CAG C 0 1 N N R 23.334 -20.683 -1.671 1.250 0.831 -1.218 CAG FJA 7 FJA CAH CAH C 0 1 N N R 23.937 -21.763 -0.784 1.341 2.207 -0.549 CAH FJA 8 FJA CAI CAI C 0 1 N N N 23.394 -21.598 2.960 -2.468 2.410 0.281 CAI FJA 9 FJA CAJ CAJ C 0 1 N N N 21.945 -21.672 3.552 -3.590 1.480 -0.181 CAJ FJA 10 FJA CAK CAK C 0 1 N N S 21.242 -20.420 2.990 -2.936 0.195 -0.680 CAK FJA 11 FJA CAL CAL C 0 1 N N S 22.564 -17.112 -0.373 0.903 -2.150 1.186 CAL FJA 12 FJA CAM CAM C 0 1 N N N 23.947 -17.202 0.238 2.386 -2.093 0.824 CAM FJA 13 FJA CAN CAN C 0 1 N N N 24.436 -18.467 -0.464 2.581 -0.881 -0.038 CAN FJA 14 FJA CAO CAO C 0 1 N N N 20.862 -18.750 -1.460 0.353 -0.013 2.222 CAO FJA 15 FJA CAP CAP C 0 1 N N N 19.747 -20.648 2.718 -3.595 -1.021 -0.026 CAP FJA 16 FJA CAQ CAQ C 0 1 N N N 21.678 -22.600 0.057 0.153 2.801 1.706 CAQ FJA 17 FJA OAR OAR O 0 1 N N N 24.015 -22.892 -1.634 2.460 2.266 0.335 OAR FJA 18 FJA OAS OAS O 0 1 N N N 24.185 -20.535 -2.822 0.121 0.593 -2.033 OAS FJA 19 FJA OAT OAT O 0 1 N N N 19.033 -20.793 4.007 -4.906 -1.199 -0.564 OAT FJA 20 FJA CAU CAU C 0 1 N N N 25.949 -18.420 -0.615 3.888 -0.548 -0.711 CAU FJA 21 FJA CAV CAV C 0 1 N N N 26.448 -18.375 -2.061 4.980 -0.385 0.348 CAV FJA 22 FJA CAW CAW C 0 1 N N N 26.715 -19.235 0.386 4.271 -1.678 -1.669 CAW FJA 23 FJA OAX OAX O 0 1 N N N 21.738 -16.314 0.459 0.213 -3.099 0.385 OAX FJA 24 FJA CAY CAY C 0 1 N N N 17.691 -21.236 3.767 -5.612 -2.315 -0.017 CAY FJA 25 FJA HAA HAA H 0 1 N N N 23.478 -23.020 0.994 -0.142 3.532 -0.138 HAA FJA 26 FJA HAB HAB H 0 1 N N N 24.062 -20.393 1.246 -1.223 2.109 -1.424 HAB FJA 27 FJA HAD HAD H 0 1 N N N 20.735 -18.512 1.116 -1.233 -1.715 -0.171 HAD FJA 28 FJA HAG HAG H 0 1 N N N 22.302 -20.950 -1.941 2.128 0.776 -1.926 HAG FJA 29 FJA HAH HAH H 0 1 N N N 24.895 -21.411 -0.374 1.411 2.992 -1.301 HAH FJA 30 FJA HAI HAI H 0 1 N N N 23.853 -22.596 2.903 -2.400 2.390 1.365 HAI FJA 31 FJA HAIA HAIA H 0 0 N N N 24.047 -20.966 3.580 -2.641 3.424 -0.078 HAIA FJA 32 FJA HAJ HAJ H 0 1 N N N 21.432 -22.593 3.237 -4.262 1.262 0.646 HAJ FJA 33 FJA HAJA HAJA H 0 0 N N N 21.962 -21.660 4.652 -4.147 1.949 -0.995 HAJA FJA 34 FJA HAK HAK H 0 1 N N N 21.305 -19.603 3.724 -2.973 0.124 -1.767 HAK FJA 35 FJA HAL HAL H 0 1 N N N 22.534 -16.636 -1.364 0.771 -2.351 2.250 HAL FJA 36 FJA HAM HAM H 0 1 N N N 24.571 -16.321 0.026 2.994 -2.021 1.720 HAM FJA 37 FJA HAMA HAMA H 0 0 N N N 23.930 -17.295 1.334 2.657 -2.989 0.260 HAMA FJA 38 FJA HAO HAO H 0 1 N N N 21.164 -18.407 -2.461 0.052 -0.741 2.976 HAO FJA 39 FJA HAOA HAOA H 0 0 N N N 20.547 -19.803 -1.513 1.315 0.419 2.499 HAOA FJA 40 FJA HAOB HAOB H 0 0 N N N 20.025 -18.134 -1.099 -0.395 0.777 2.161 HAOB FJA 41 FJA HAP HAP H 0 1 N N N 19.338 -19.789 2.165 -2.996 -1.910 -0.226 HAP FJA 42 FJA HAPA HAPA H 0 0 N N N 19.617 -21.562 2.120 -3.662 -0.863 1.050 HAPA FJA 43 FJA HAQ HAQ H 0 1 N N N 21.764 -23.390 -0.704 0.549 1.954 2.267 HAQ FJA 44 FJA HAQA HAQA H 0 0 N N N 21.146 -22.994 0.936 0.825 3.653 1.812 HAQA FJA 45 FJA HAQB HAQB H 0 0 N N N 21.119 -21.749 -0.359 -0.831 3.065 2.092 HAQB FJA 46 FJA HOAR HOAR H 0 0 N N N 24.386 -23.624 -1.155 3.312 2.115 -0.099 HOAR FJA 47 FJA HOAS HOAS H 0 0 N N N 24.183 -21.342 -3.324 -0.004 1.248 -2.734 HOAS FJA 48 FJA H24 H24 H 0 1 N N N 26.242 -17.413 -0.284 3.782 0.382 -1.270 H24 FJA 49 FJA HAV HAV H 0 1 N N N 27.548 -18.343 -2.069 5.925 -0.144 -0.139 HAV FJA 50 FJA HAVA HAVA H 0 0 N N N 26.103 -19.272 -2.596 4.708 0.420 1.030 HAVA FJA 51 FJA HAVB HAVB H 0 0 N N N 26.052 -17.477 -2.558 5.086 -1.314 0.907 HAVB FJA 52 FJA HAW HAW H 0 1 N N N 27.793 -19.135 0.193 3.493 -1.794 -2.423 HAW FJA 53 FJA HAWA HAWA H 0 0 N N N 26.490 -18.875 1.401 5.216 -1.437 -2.156 HAWA FJA 54 FJA H30 H30 H 0 1 N N N 26.423 -20.292 0.298 4.377 -2.608 -1.110 H30 FJA 55 FJA HOAX HOAX H 0 0 N N N 22.070 -15.424 0.476 0.462 -4.017 0.561 HOAX FJA 56 FJA HAY HAY H 0 1 N N N 17.163 -21.343 4.726 -6.598 -2.382 -0.477 HAY FJA 57 FJA HAYA HAYA H 0 0 N N N 17.168 -20.498 3.141 -5.055 -3.230 -0.217 HAYA FJA 58 FJA HAYB HAYB H 0 0 N N N 17.712 -22.207 3.250 -5.721 -2.183 1.059 HAYB FJA 59 # # 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 FJA CAA CAB SING N N 1 FJA CAB CAC SING N N 2 FJA CAB CAI SING N N 3 FJA CAC CAK SING N N 4 FJA CAD CAC DOUB N E 5 FJA CAE CAD SING N N 6 FJA CAE CAL SING N N 7 FJA CAF CAE SING N N 8 FJA CAF CAN DOUB N N 9 FJA CAG CAF SING N N 10 FJA CAG CAH SING N N 11 FJA CAH CAA SING N N 12 FJA CAI CAJ SING N N 13 FJA CAK CAJ SING N N 14 FJA CAL CAM SING N N 15 FJA CAL OAX SING N N 16 FJA CAN CAM SING N N 17 FJA CAO CAE SING N N 18 FJA CAP CAK SING N N 19 FJA CAP OAT SING N N 20 FJA CAQ CAA SING N N 21 FJA OAR CAH SING N N 22 FJA OAS CAG SING N N 23 FJA CAU CAN SING N N 24 FJA CAU CAW SING N N 25 FJA CAV CAU SING N N 26 FJA CAY OAT SING N N 27 FJA CAA HAA SING N N 28 FJA CAB HAB SING N N 29 FJA CAD HAD SING N N 30 FJA CAG HAG SING N N 31 FJA CAH HAH SING N N 32 FJA CAI HAI SING N N 33 FJA CAI HAIA SING N N 34 FJA CAJ HAJ SING N N 35 FJA CAJ HAJA SING N N 36 FJA CAK HAK SING N N 37 FJA CAL HAL SING N N 38 FJA CAM HAM SING N N 39 FJA CAM HAMA SING N N 40 FJA CAO HAO SING N N 41 FJA CAO HAOA SING N N 42 FJA CAO HAOB SING N N 43 FJA CAP HAP SING N N 44 FJA CAP HAPA SING N N 45 FJA CAQ HAQ SING N N 46 FJA CAQ HAQA SING N N 47 FJA CAQ HAQB SING N N 48 FJA OAR HOAR SING N N 49 FJA OAS HOAS SING N N 50 FJA CAU H24 SING N N 51 FJA CAV HAV SING N N 52 FJA CAV HAVA SING N N 53 FJA CAV HAVB SING N N 54 FJA CAW HAW SING N N 55 FJA CAW HAWA SING N N 56 FJA CAW H30 SING N N 57 FJA OAX HOAX SING N N 58 FJA CAY HAY SING N N 59 FJA CAY HAYA SING N N 60 FJA CAY HAYB SING N N 61 # # 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 FJA SMILES ACDLabs 12.01 "O(C)CC3C2=CC1(C(=C(C(C)C)CC1O)C(O)C(O)C(C2CC3)C)C" FJA InChI InChI 1.03 "InChI=1S/C21H34O4/c1-11(2)15-8-17(22)21(4)9-16-13(10-25-5)6-7-14(16)12(3)19(23)20(24)18(15)21/h9,11-14,17,19-20,22-24H,6-8,10H2,1-5H3/b16-9-/t12-,13-,14+,17+,19-,20-,21+/m1/s1" FJA InChIKey InChI 1.03 YZZBBYUVOSVRJT-KFPAJSSTSA-N FJA SMILES_CANONICAL CACTVS 3.370 "COC[C@H]1CC[C@H]\2[C@@H](C)[C@@H](O)[C@H](O)C3=C(C[C@H](O)[C@]3(C)\C=C1\2)C(C)C" FJA SMILES CACTVS 3.370 "COC[CH]1CC[CH]2[CH](C)[CH](O)[CH](O)C3=C(C[CH](O)[C]3(C)C=C12)C(C)C" FJA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CC1C\2CCC(/C2=C/C3(C(CC(=C3C(C1O)O)C(C)C)O)C)COC" FJA SMILES "OpenEye OEToolkits" 1.7.2 "CC1C2CCC(C2=CC3(C(CC(=C3C(C1O)O)C(C)C)O)C)COC" # _pdbx_chem_comp_identifier.comp_id FJA _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 12.01 _pdbx_chem_comp_identifier.identifier "(1S,4R,5R,6R,6aS,9S,9aE,10aR)-9-(methoxymethyl)-6,10a-dimethyl-3-(propan-2-yl)-1,2,4,5,6,6a,7,8,9,10a-decahydrodicyclopenta[a,d][8]annulene-1,4,5-triol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FJA "Create component" 2011-07-06 RCSB FJA "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id FJA _pdbx_chem_comp_synonyms.name "(1S,4R,5R,6R,6aS,9S,9aE,10aR)-9-(methoxymethyl)-6,10a-dimethyl-3-(propan-2-yl)-1,2,4,5,6,6a,7,8,9,10a-decahydrodicyclopenta[a,d][8]annulene-1,4,5-triol" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##