data_0V4 # _chem_comp.id 0V4 _chem_comp.name "(4R,5R,6R,6aS,9S,9aE,10aR)-5-hydroxy-9-(methoxymethyl)-6,10a-dimethyl-3-(propan-2-yl)-1,2,4,5,6,6a,7,8,9,10a-decahydrodicyclopenta[a,d][8]annulen-4-yl alpha-D-glucopyranoside" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C27 H44 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "16-O-Me-Fusicoccin H" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-06-28 _chem_comp.pdbx_modified_date 2021-03-01 _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 496.633 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0V4 _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 4FR3 _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 0V4 C1 C1 C 0 1 N N S -10.367 -22.381 -8.228 -0.487 1.273 -1.840 C1 0V4 1 0V4 O1 O1 O 0 1 N N N -10.022 -22.588 -6.879 -0.194 0.250 -0.886 O1 0V4 2 0V4 C2 C2 C 0 1 N N R -11.688 -23.107 -8.510 0.655 2.293 -1.860 C2 0V4 3 0V4 O2 O2 O 0 1 N N N -12.666 -22.716 -7.552 1.883 1.630 -2.165 O2 0V4 4 0V4 C3 C3 C 0 1 N N S -11.455 -24.615 -8.429 0.760 2.957 -0.483 C3 0V4 5 0V4 O3 O3 O 0 1 N N N -12.642 -25.325 -8.765 1.776 3.961 -0.513 O3 0V4 6 0V4 C4 C4 C 0 1 N N S -10.327 -25.013 -9.383 -0.586 3.598 -0.133 C4 0V4 7 0V4 O4 O4 O 0 1 N N N -10.096 -26.415 -9.269 -0.521 4.158 1.180 O4 0V4 8 0V4 C5 C5 C 0 1 N N R -9.044 -24.199 -9.074 -1.679 2.528 -0.180 C5 0V4 9 0V4 O5 O5 O 0 1 N N N -9.366 -22.798 -9.132 -1.704 1.929 -1.477 O5 0V4 10 0V4 C6 C6 C 0 1 N N N -7.906 -24.433 -10.088 -3.037 3.172 0.111 C6 0V4 11 0V4 O6 O6 O 0 1 N N N -7.535 -25.809 -10.193 -4.040 2.157 0.182 O6 0V4 12 0V4 OAA OAA O 0 1 N N N -5.382 -16.186 -3.974 4.427 0.882 1.990 OAA 0V4 13 0V4 CAB CAB C 0 1 N N R -9.604 -19.564 -4.601 0.785 -2.117 -2.104 CAB 0V4 14 0V4 CAC CAC C 0 1 N N S -8.389 -19.861 -3.668 1.719 -1.300 -1.277 CAC 0V4 15 0V4 CAD CAD C 0 1 N N N -7.025 -19.578 -4.291 1.722 -1.061 0.196 CAD 0V4 16 0V4 CAE CAE C 0 1 N N N -6.313 -20.349 -5.143 0.982 -1.438 1.196 CAE 0V4 17 0V4 CAF CAF C 0 1 N N R -6.622 -21.683 -5.828 -0.211 -2.363 1.115 CAF 0V4 18 0V4 CAG CAG C 0 1 N N N -8.029 -22.212 -5.582 -1.261 -1.545 0.401 CAG 0V4 19 0V4 CAH CAH C 0 1 N N R -9.239 -21.565 -6.254 -1.078 -0.865 -0.944 CAH 0V4 20 0V4 CAI CAI C 0 1 N N R -10.179 -20.844 -5.262 -0.695 -1.974 -1.886 CAI 0V4 21 0V4 CAJ CAJ C 0 1 N N N -5.724 -22.780 -5.195 -0.692 -2.468 2.587 CAJ 0V4 22 0V4 CAK CAK C 0 1 N N N -6.641 -23.698 -4.373 -2.184 -2.185 2.425 CAK 0V4 23 0V4 CAL CAL C 0 1 N N N -8.029 -23.315 -4.814 -2.347 -1.462 1.119 CAL 0V4 24 0V4 CAM CAM C 0 1 N N N -8.390 -19.008 -2.388 3.193 -1.733 -1.452 CAM 0V4 25 0V4 CAN CAN C 0 1 N N N -7.494 -17.806 -2.683 3.963 -0.844 -0.466 CAN 0V4 26 0V4 CAO CAO C 0 1 N N S -6.433 -18.325 -3.662 2.923 -0.136 0.405 CAO 0V4 27 0V4 CAP CAP C 0 1 N N N -5.978 -17.263 -4.678 3.384 -0.086 1.855 CAP 0V4 28 0V4 CAQ CAQ C 0 1 N N N -9.378 -18.408 -5.606 1.205 -3.580 -2.260 CAQ 0V4 29 0V4 OAR OAR O 0 1 N N N -11.361 -20.483 -5.958 -1.358 -3.207 -1.615 OAR 0V4 30 0V4 CAT CAT C 0 1 N N N -9.219 -24.154 -4.354 -3.609 -0.742 0.722 CAT 0V4 31 0V4 CAU CAU C 0 1 N N N -9.356 -24.139 -2.825 -4.772 -1.735 0.682 CAU 0V4 32 0V4 CAV CAV C 0 1 N N N -9.147 -25.587 -4.901 -3.911 0.357 1.742 CAV 0V4 33 0V4 CAW CAW C 0 1 N N N -6.312 -21.566 -7.334 0.092 -3.759 0.616 CAW 0V4 34 0V4 CBI CBI C 0 1 N N N -4.956 -15.141 -4.830 4.934 1.009 3.320 CBI 0V4 35 0V4 H1 H1 H 0 1 N N N -10.551 -21.307 -8.382 -0.594 0.829 -2.829 H1 0V4 36 0V4 H2 H2 H 0 1 N N N -12.024 -22.852 -9.526 0.452 3.052 -2.615 H2 0V4 37 0V4 HO2 HO2 H 0 1 N N N -13.483 -23.168 -7.730 1.885 1.183 -3.023 HO2 0V4 38 0V4 H3 H3 H 0 1 N N N -11.147 -24.865 -7.403 1.012 2.206 0.265 H3 0V4 39 0V4 HO3 HO3 H 0 1 N N N -12.479 -26.259 -8.709 2.655 3.625 -0.736 HO3 0V4 40 0V4 H4 H4 H 0 1 N N N -10.643 -24.773 -10.409 -0.813 4.384 -0.853 H4 0V4 41 0V4 HO4 HO4 H 0 1 N N N -9.396 -26.670 -9.859 0.155 4.841 1.284 HO4 0V4 42 0V4 H5 H5 H 0 1 N N N -8.687 -24.468 -8.069 -1.472 1.763 0.569 H5 0V4 43 0V4 H6 H6 H 0 1 N N N -8.237 -24.082 -11.076 -2.990 3.704 1.060 H6 0V4 44 0V4 H6A H6A H 0 1 N N N -7.026 -23.855 -9.769 -3.284 3.872 -0.687 H6A 0V4 45 0V4 HO6 HO6 H 0 1 N N N -6.834 -25.901 -10.827 -4.928 2.494 0.364 HO6 0V4 46 0V4 HAB HAB H 0 1 N N N -10.398 -19.208 -3.929 0.937 -1.710 -3.164 HAB 0V4 47 0V4 HAC HAC H 0 1 N N N -8.429 -20.922 -3.379 1.707 -0.270 -1.739 HAC 0V4 48 0V4 HAE HAE H 0 1 N N N -5.341 -19.947 -5.387 1.208 -1.072 2.209 HAE 0V4 49 0V4 HAH HAH H 0 1 N N N -8.889 -20.839 -7.003 -2.068 -0.454 -1.274 HAH 0V4 50 0V4 HAI HAI H 0 1 N N N -10.428 -21.553 -4.459 -1.116 -1.671 -2.898 HAI 0V4 51 0V4 HAJ HAJ H 0 1 N N N -5.222 -23.358 -5.985 -0.516 -3.474 2.957 HAJ 0V4 52 0V4 HAJA HAJA H 0 0 N N N -4.969 -22.318 -4.542 -0.205 -1.714 3.194 HAJA 0V4 53 0V4 HAK HAK H 0 1 N N N -6.438 -24.756 -4.596 -2.746 -3.116 2.409 HAK 0V4 54 0V4 HAKA HAKA H 0 0 N N N -6.510 -23.519 -3.296 -2.532 -1.551 3.241 HAKA 0V4 55 0V4 HAM HAM H 0 1 N N N -9.411 -18.675 -2.151 3.332 -2.772 -1.173 HAM 0V4 56 0V4 HAMA HAMA H 0 0 N N N -7.988 -19.586 -1.543 3.516 -1.540 -2.470 HAMA 0V4 57 0V4 HAN HAN H 0 1 N N N -8.077 -16.994 -3.141 4.619 -1.451 0.152 HAN 0V4 58 0V4 HANA HANA H 0 0 N N N -7.021 -17.442 -1.759 4.543 -0.104 -1.018 HANA 0V4 59 0V4 HAO HAO H 0 1 N N N -5.553 -18.625 -3.075 2.694 0.855 0.020 HAO 0V4 60 0V4 HAP HAP H 0 1 N N N -6.846 -16.898 -5.246 3.758 -1.066 2.152 HAP 0V4 61 0V4 HAPA HAPA H 0 0 N N N -5.245 -17.703 -5.370 2.546 0.192 2.494 HAPA 0V4 62 0V4 HAQ HAQ H 0 1 N N N -8.971 -17.535 -5.075 1.545 -3.965 -1.298 HAQ 0V4 63 0V4 HAQA HAQA H 0 0 N N N -8.667 -18.730 -6.381 0.354 -4.168 -2.606 HAQA 0V4 64 0V4 HAQB HAQB H 0 0 N N N -10.335 -18.138 -6.076 2.014 -3.651 -2.986 HAQB 0V4 65 0V4 HOAR HOAR H 0 0 N N N -11.733 -21.253 -6.372 -2.322 -3.156 -1.672 HOAR 0V4 66 0V4 HAT HAT H 0 1 N N N -10.127 -23.691 -4.768 -3.478 -0.296 -0.264 HAT 0V4 67 0V4 HAU HAU H 0 1 N N N -10.220 -24.751 -2.528 -4.903 -2.181 1.668 HAU 0V4 68 0V4 HAUA HAUA H 0 0 N N N -8.442 -24.550 -2.371 -5.685 -1.214 0.395 HAUA 0V4 69 0V4 HAUB HAUB H 0 0 N N N -9.503 -23.105 -2.480 -4.556 -2.518 -0.045 HAUB 0V4 70 0V4 HAV HAV H 0 1 N N N -10.018 -26.159 -4.549 -3.083 1.065 1.771 HAV 0V4 71 0V4 HAVA HAVA H 0 0 N N N -9.146 -25.560 -6.001 -4.824 0.878 1.455 HAVA 0V4 72 0V4 HAVB HAVB H 0 0 N N N -8.225 -26.069 -4.545 -4.042 -0.089 2.728 HAVB 0V4 73 0V4 HAW HAW H 0 1 N N N -6.533 -22.523 -7.830 0.987 -4.136 1.112 HAW 0V4 74 0V4 HAWA HAWA H 0 0 N N N -6.933 -20.773 -7.775 -0.750 -4.415 0.837 HAWA 0V4 75 0V4 HAWB HAWB H 0 0 N N N -5.249 -21.319 -7.471 0.258 -3.731 -0.461 HAWB 0V4 76 0V4 HBI HBI H 0 1 N N N -4.504 -14.337 -4.231 5.722 1.762 3.338 HBI 0V4 77 0V4 HBIA HBIA H 0 0 N N N -4.213 -15.530 -5.542 4.128 1.310 3.989 HBIA 0V4 78 0V4 HBIB HBIB H 0 0 N N N -5.820 -14.744 -5.383 5.340 0.051 3.647 HBIB 0V4 79 # # 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 0V4 O5 C1 SING N N 1 0V4 C2 C1 SING N N 2 0V4 C1 O1 SING N N 3 0V4 C1 H1 SING N N 4 0V4 O1 CAH SING N N 5 0V4 C2 C3 SING N N 6 0V4 C2 O2 SING N N 7 0V4 C2 H2 SING N N 8 0V4 O2 HO2 SING N N 9 0V4 C4 C3 SING N N 10 0V4 O3 C3 SING N N 11 0V4 C3 H3 SING N N 12 0V4 O3 HO3 SING N N 13 0V4 C4 O4 SING N N 14 0V4 C4 C5 SING N N 15 0V4 C4 H4 SING N N 16 0V4 O4 HO4 SING N N 17 0V4 C6 C5 SING N N 18 0V4 O5 C5 SING N N 19 0V4 C5 H5 SING N N 20 0V4 O6 C6 SING N N 21 0V4 C6 H6 SING N N 22 0V4 C6 H6A SING N N 23 0V4 O6 HO6 SING N N 24 0V4 CBI OAA SING N N 25 0V4 CAP OAA SING N N 26 0V4 CAQ CAB SING N N 27 0V4 CAI CAB SING N N 28 0V4 CAB CAC SING N N 29 0V4 CAB HAB SING N N 30 0V4 CAD CAC SING N N 31 0V4 CAC CAM SING N N 32 0V4 CAC HAC SING N N 33 0V4 CAE CAD DOUB N E 34 0V4 CAD CAO SING N N 35 0V4 CAF CAE SING N N 36 0V4 CAE HAE SING N N 37 0V4 CAW CAF SING N N 38 0V4 CAF CAG SING N N 39 0V4 CAF CAJ SING N N 40 0V4 CAH CAG SING N N 41 0V4 CAG CAL DOUB N N 42 0V4 CAH CAI SING N N 43 0V4 CAH HAH SING N N 44 0V4 OAR CAI SING N N 45 0V4 CAI HAI SING N N 46 0V4 CAJ CAK SING N N 47 0V4 CAJ HAJ SING N N 48 0V4 CAJ HAJA SING N N 49 0V4 CAL CAK SING N N 50 0V4 CAK HAK SING N N 51 0V4 CAK HAKA SING N N 52 0V4 CAL CAT SING N N 53 0V4 CAN CAM SING N N 54 0V4 CAM HAM SING N N 55 0V4 CAM HAMA SING N N 56 0V4 CAO CAN SING N N 57 0V4 CAN HAN SING N N 58 0V4 CAN HANA SING N N 59 0V4 CAP CAO SING N N 60 0V4 CAO HAO SING N N 61 0V4 CAP HAP SING N N 62 0V4 CAP HAPA SING N N 63 0V4 CAQ HAQ SING N N 64 0V4 CAQ HAQA SING N N 65 0V4 CAQ HAQB SING N N 66 0V4 OAR HOAR SING N N 67 0V4 CAV CAT SING N N 68 0V4 CAT CAU SING N N 69 0V4 CAT HAT SING N N 70 0V4 CAU HAU SING N N 71 0V4 CAU HAUA SING N N 72 0V4 CAU HAUB SING N N 73 0V4 CAV HAV SING N N 74 0V4 CAV HAVA SING N N 75 0V4 CAV HAVB SING N N 76 0V4 CAW HAW SING N N 77 0V4 CAW HAWA SING N N 78 0V4 CAW HAWB SING N N 79 0V4 CBI HBI SING N N 80 0V4 CBI HBIA SING N N 81 0V4 CBI HBIB SING N N 82 # # 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 0V4 SMILES ACDLabs 12.01 "O(C3C1=C(C(C)C)CCC1(C=C2C(COC)CCC2C(C3O)C)C)C4OC(C(O)C(O)C4O)CO" 0V4 InChI InChI 1.03 "InChI=1S/C27H44O8/c1-13(2)16-8-9-27(4)10-18-15(12-33-5)6-7-17(18)14(3)21(29)25(20(16)27)35-26-24(32)23(31)22(30)19(11-28)34-26/h10,13-15,17,19,21-26,28-32H,6-9,11-12H2,1-5H3/b18-10-/t14-,15-,17+,19-,21-,22-,23+,24-,25-,26-,27-/m1/s1" 0V4 InChIKey InChI 1.03 ZKINNMSFCCOPQI-MKYFCGQTSA-N 0V4 SMILES_CANONICAL CACTVS 3.370 "COC[C@H]1CC[C@H]\2[C@@H](C)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C4=C(CC[C@]4(C)\C=C1\2)C(C)C" 0V4 SMILES CACTVS 3.370 "COC[CH]1CC[CH]2[CH](C)[CH](O)[CH](O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)C4=C(CC[C]4(C)C=C12)C(C)C" 0V4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H]1[C@@H]\2CC[C@@H](/C2=C/[C@]3(CCC(=C3[C@H]([C@@H]1O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(C)C)C)COC" 0V4 SMILES "OpenEye OEToolkits" 1.7.6 "CC1C2CCC(C2=CC3(CCC(=C3C(C1O)OC4C(C(C(C(O4)CO)O)O)O)C(C)C)C)COC" # _pdbx_chem_comp_identifier.comp_id 0V4 _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 "(4R,5R,6R,6aS,9S,9aE,10aR)-5-hydroxy-9-(methoxymethyl)-6,10a-dimethyl-3-(propan-2-yl)-1,2,4,5,6,6a,7,8,9,10a-decahydrodicyclopenta[a,d][8]annulen-4-yl alpha-D-glucopyranoside" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0V4 "Create component" 2012-06-28 RCSB 0V4 "Other modification" 2012-09-24 RCSB 0V4 "Initial release" 2013-05-08 RCSB 0V4 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 0V4 _pdbx_chem_comp_synonyms.name "16-O-Me-Fusicoccin H" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##