data_BGV # _chem_comp.id BGV _chem_comp.name "(3aR,4S,4aR,7aR,8R,9aS)-4a,8-dimethyl-3-methylidene-2,5-dioxo-2,3,3a,4,4a,5,7a,8,9,9a-decahydroazuleno[6,5-b]furan-4-yl acetate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H20 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms bigelovin _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-10-07 _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 304.338 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BGV _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 3OZJ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 BGV CAA CAA C 0 1 N N N 13.042 16.039 17.380 2.814 1.620 0.567 CAA BGV 1 BGV CAB CAB C 0 1 N N N 15.434 15.470 21.904 -0.400 4.103 1.329 CAB BGV 2 BGV CAC CAC C 0 1 N N N 18.499 13.117 16.097 -1.786 -3.648 1.001 CAC BGV 3 BGV CAD CAD C 0 1 N N N 15.619 11.788 18.283 -0.970 -0.924 -1.856 CAD BGV 4 BGV OAE OAE O 0 1 N N N 13.321 15.071 21.041 0.240 3.209 -0.754 OAE BGV 5 BGV OAF OAF O 0 1 N N N 16.349 12.408 20.910 -2.525 1.796 -1.062 OAF BGV 6 BGV OAG OAG O 0 1 N N N 12.414 15.002 14.710 4.449 -0.579 -0.617 OAG BGV 7 BGV CAH CAH C 0 1 N N N 18.028 13.301 19.872 -3.554 -0.176 -0.142 CAH BGV 8 BGV CAI CAI C 0 1 N N N 18.233 13.874 18.729 -3.094 -1.226 0.541 CAI BGV 9 BGV CAJ CAJ C 0 1 N N N 16.041 13.261 15.699 0.419 -2.648 0.566 CAJ BGV 10 BGV OAK OAK O 0 1 N N N 14.955 15.108 19.613 -0.370 1.705 0.745 OAK BGV 11 BGV OAL OAL O 0 1 N N N 14.095 13.623 15.119 2.631 -1.889 -0.206 OAL BGV 12 BGV CAM CAM C 0 1 N N N 14.490 15.161 20.820 -0.153 2.973 0.363 CAM BGV 13 BGV CAN CAN C 0 1 N N N 13.646 15.034 16.680 2.452 0.369 0.294 CAN BGV 14 BGV CAO CAO C 0 1 N N N 16.790 12.976 19.962 -2.455 0.659 -0.644 CAO BGV 15 BGV CAP CAP C 0 1 N N N 13.292 14.587 15.435 3.306 -0.717 -0.227 CAP BGV 16 BGV CAQ CAQ C 0 1 N N R 17.131 12.953 16.689 -1.019 -2.592 0.203 CAQ BGV 17 BGV CAR CAR C 0 1 N N S 14.695 13.147 16.263 1.204 -1.592 -0.195 CAR BGV 18 BGV CAS CAS C 0 1 N N R 16.969 13.829 17.873 -1.583 -1.210 0.518 CAS BGV 19 BGV CAT CAT C 0 1 N N S 14.778 14.008 18.729 0.011 0.661 -0.189 CAT BGV 20 BGV CAU CAU C 0 1 N N R 14.821 14.292 17.185 1.074 -0.247 0.451 CAU BGV 21 BGV CAV CAV C 0 1 N N R 16.005 13.174 18.746 -1.211 -0.205 -0.527 CAV BGV 22 BGV HAB HAB H 0 1 N N N 14.883 15.585 22.849 -1.431 4.443 1.235 HAB BGV 23 BGV HABA HABA H 0 0 N N N 16.161 14.651 22.001 -0.224 3.756 2.347 HABA BGV 24 BGV HABB HABB H 0 0 N N N 15.964 16.406 21.673 0.277 4.928 1.104 HABB BGV 25 BGV HAC HAC H 0 1 N N N 19.259 12.881 16.857 -1.672 -3.452 2.067 HAC BGV 26 BGV HACA HACA H 0 0 N N N 18.612 12.435 15.242 -2.842 -3.609 0.735 HACA BGV 27 BGV HACB HACB H 0 0 N N N 18.630 14.155 15.758 -1.390 -4.637 0.769 HACB BGV 28 BGV HAD HAD H 0 1 N N N 15.021 11.862 17.363 -0.382 -0.284 -2.514 HAD BGV 29 BGV HADA HADA H 0 0 N N N 16.528 11.202 18.083 -0.429 -1.852 -1.674 HADA BGV 30 BGV HADB HADB H 0 0 N N N 15.027 11.291 19.066 -1.928 -1.148 -2.327 HADB BGV 31 BGV HAH HAH H 0 1 N N N 18.779 13.125 20.628 -4.601 0.031 -0.309 HAH BGV 32 BGV HAI HAI H 0 1 N N N 19.167 14.321 18.424 -3.704 -1.969 1.033 HAI BGV 33 BGV HAJ HAJ H 0 1 N N N 16.179 14.294 15.346 0.526 -2.473 1.637 HAJ BGV 34 BGV HAJA HAJA H 0 0 N N N 16.125 12.550 14.864 0.813 -3.635 0.323 HAJA BGV 35 BGV HAQ HAQ H 0 1 N N N 17.040 11.897 16.985 -1.129 -2.793 -0.863 HAQ BGV 36 BGV HAR HAR H 0 1 N N N 14.264 12.239 16.711 0.834 -1.531 -1.218 HAR BGV 37 BGV HAS HAS H 0 1 N N N 16.696 14.833 17.515 -1.207 -0.874 1.485 HAS BGV 38 BGV HAT HAT H 0 1 N N N 13.809 13.620 19.076 0.408 1.109 -1.100 HAT BGV 39 BGV HAU HAU H 0 1 N N N 15.804 14.785 17.167 0.854 -0.371 1.512 HAU BGV 40 BGV HAA HAA H 0 1 N N N 13.421 16.325 18.350 3.847 1.918 0.466 HAA BGV 41 BGV HAAA HAAA H 0 0 N N N 12.186 16.548 16.963 2.074 2.339 0.886 HAAA BGV 42 # # 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 BGV CAA CAN DOUB N N 1 BGV CAB CAM SING N N 2 BGV CAC CAQ SING N N 3 BGV CAD CAV SING N N 4 BGV OAE CAM DOUB N N 5 BGV OAF CAO DOUB N N 6 BGV OAG CAP DOUB N N 7 BGV CAH CAI DOUB N N 8 BGV CAH CAO SING N N 9 BGV CAI CAS SING N N 10 BGV CAJ CAQ SING N N 11 BGV CAJ CAR SING N N 12 BGV OAK CAM SING N N 13 BGV OAK CAT SING N N 14 BGV OAL CAP SING N N 15 BGV OAL CAR SING N N 16 BGV CAN CAP SING N N 17 BGV CAN CAU SING N N 18 BGV CAO CAV SING N N 19 BGV CAQ CAS SING N N 20 BGV CAR CAU SING N N 21 BGV CAS CAV SING N N 22 BGV CAT CAU SING N N 23 BGV CAT CAV SING N N 24 BGV CAA HAA SING N N 25 BGV CAA HAAA SING N N 26 BGV CAB HAB SING N N 27 BGV CAB HABA SING N N 28 BGV CAB HABB SING N N 29 BGV CAC HAC SING N N 30 BGV CAC HACA SING N N 31 BGV CAC HACB SING N N 32 BGV CAD HAD SING N N 33 BGV CAD HADA SING N N 34 BGV CAD HADB SING N N 35 BGV CAH HAH SING N N 36 BGV CAI HAI SING N N 37 BGV CAJ HAJ SING N N 38 BGV CAJ HAJA SING N N 39 BGV CAQ HAQ SING N N 40 BGV CAR HAR SING N N 41 BGV CAS HAS SING N N 42 BGV CAT HAT SING N N 43 BGV CAU HAU SING N N 44 # # 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 BGV SMILES ACDLabs 12.01 "O=C1C=CC2C(CC3OC(=O)\C(=C)C3C(OC(=O)C)C12C)C" BGV SMILES_CANONICAL CACTVS 3.370 "C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2[C@H](OC(C)=O)[C@@]3(C)[C@H]1C=CC3=O" BGV SMILES CACTVS 3.370 "C[CH]1C[CH]2OC(=O)C(=C)[CH]2[CH](OC(C)=O)[C]3(C)[CH]1C=CC3=O" BGV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@@H]1C[C@H]2[C@H]([C@@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C)C(=C)C(=O)O2" BGV SMILES "OpenEye OEToolkits" 1.7.0 "CC1CC2C(C(C3(C1C=CC3=O)C)OC(=O)C)C(=C)C(=O)O2" BGV InChI InChI 1.03 "InChI=1S/C17H20O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8,11-12,14-15H,2,7H2,1,3-4H3/t8-,11+,12+,14-,15+,17+/m1/s1" BGV InChIKey InChI 1.03 DCNRYQODUSSOKC-MMLVVLEOSA-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 BGV "SYSTEMATIC NAME" ACDLabs 12.01 "(3aR,4S,4aR,7aR,8R,9aS)-4a,8-dimethyl-3-methylidene-2,5-dioxo-2,3,3a,4,4a,5,7a,8,9,9a-decahydroazuleno[6,5-b]furan-4-yl acetate" BGV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "[(3aS,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] ethanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BGV "Create component" 2010-10-07 PDBJ BGV "Modify descriptor" 2011-06-04 RCSB BGV "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id BGV _pdbx_chem_comp_synonyms.name bigelovin _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##