data_GR2 # _chem_comp.id GR2 _chem_comp.name "(3E,3aR,8bS)-3-({[(2R)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]oxy}methylidene)-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]furan-2-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H14 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-02 _chem_comp.pdbx_modified_date 2015-10-23 _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 298.290 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GR2 _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 5DJ5 _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 GR2 C1 C1 C 0 1 Y N N -33.308 14.249 -23.296 3.163 -1.077 -0.355 C1 GR2 1 GR2 C2 C2 C 0 1 Y N N -33.841 13.671 -24.457 4.087 -2.003 -0.810 C2 GR2 2 GR2 C3 C3 C 0 1 Y N N -35.221 13.563 -24.678 5.365 -2.024 -0.289 C3 GR2 3 GR2 C4 C4 C 0 1 Y N N -36.105 14.043 -23.709 5.726 -1.117 0.690 C4 GR2 4 GR2 C5 C5 C 0 1 Y N N -35.584 14.622 -22.545 4.807 -0.192 1.145 C5 GR2 5 GR2 C6 C6 C 0 1 Y N N -34.199 14.731 -22.324 3.521 -0.174 0.627 C6 GR2 6 GR2 C7 C7 C 0 1 N N S -33.393 15.320 -21.154 2.348 0.723 0.956 C7 GR2 7 GR2 C8 C8 C 0 1 N N R -31.933 15.416 -21.645 1.105 -0.019 0.384 C8 GR2 8 GR2 C9 C9 C 0 1 N N N -31.848 14.471 -22.856 1.722 -0.851 -0.758 C9 GR2 9 GR2 C10 C10 C 0 1 N N N -32.098 14.415 -19.478 1.184 2.233 -0.283 C10 GR2 10 GR2 C11 C11 C 0 1 N N N -31.138 14.973 -20.449 0.303 1.124 -0.214 C11 GR2 11 GR2 C12 C12 C 0 1 N N N -29.827 15.083 -20.208 -0.984 1.090 -0.603 C12 GR2 12 GR2 C13 C13 C 0 1 N N R -27.635 15.360 -20.683 -3.081 -0.010 -0.914 C13 GR2 13 GR2 C14 C14 C 0 1 N N N -27.116 16.045 -19.589 -3.694 -1.388 -0.816 C14 GR2 14 GR2 C15 C15 C 0 1 N N N -26.243 15.288 -18.948 -4.714 -1.298 0.034 C15 GR2 15 GR2 C16 C16 C 0 1 N N N -26.107 14.009 -19.707 -4.825 0.079 0.522 C16 GR2 16 GR2 C17 C17 C 0 1 N N N -25.497 15.733 -17.683 -5.616 -2.438 0.433 C17 GR2 17 GR2 O1 O1 O 0 1 N N N -31.756 13.986 -18.402 0.865 3.337 -0.682 O1 GR2 18 GR2 O2 O2 O 0 1 N N N -33.435 14.455 -19.992 2.416 1.911 0.150 O2 GR2 19 GR2 O3 O3 O 0 1 N N N -28.923 15.629 -21.136 -1.697 -0.047 -0.475 O3 GR2 20 GR2 O4 O4 O 0 1 N N N -25.367 13.086 -19.443 -5.661 0.474 1.311 O4 GR2 21 GR2 O5 O5 O 0 1 N N N -26.991 14.096 -20.827 -3.865 0.842 -0.033 O5 GR2 22 GR2 H1 H1 H 0 1 N N N -33.163 13.295 -25.209 3.806 -2.712 -1.575 H1 GR2 23 GR2 H2 H2 H 0 1 N N N -35.596 13.114 -25.586 6.083 -2.749 -0.645 H2 GR2 24 GR2 H3 H3 H 0 1 N N N -37.173 13.969 -23.855 6.725 -1.132 1.099 H3 GR2 25 GR2 H4 H4 H 0 1 N N N -36.265 14.996 -21.795 5.089 0.516 1.909 H4 GR2 26 GR2 H5 H5 H 0 1 N N N -33.769 16.325 -20.912 2.271 0.942 2.021 H5 GR2 27 GR2 H6 H6 H 0 1 N N N -31.684 16.448 -21.934 0.555 -0.602 1.123 H6 GR2 28 GR2 H7 H7 H 0 1 N N N -31.382 13.517 -22.569 1.674 -0.299 -1.696 H7 GR2 29 GR2 H8 H8 H 0 1 N N N -31.267 14.934 -23.667 1.203 -1.805 -0.853 H8 GR2 30 GR2 H9 H9 H 0 1 N N N -29.446 14.737 -19.258 -1.447 1.974 -1.017 H9 GR2 31 GR2 H10 H10 H 0 1 N N N -27.084 15.895 -21.470 -3.139 0.354 -1.939 H10 GR2 32 GR2 H11 H11 H 0 1 N N N -27.388 17.051 -19.305 -3.367 -2.276 -1.337 H11 GR2 33 GR2 H12 H12 H 0 1 N N N -25.841 16.735 -17.387 -5.203 -2.938 1.309 H12 GR2 34 GR2 H13 H13 H 0 1 N N N -25.699 15.021 -16.869 -6.607 -2.051 0.669 H13 GR2 35 GR2 H14 H14 H 0 1 N N N -24.416 15.761 -17.886 -5.689 -3.148 -0.391 H14 GR2 36 # 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 GR2 C3 C2 DOUB Y N 1 GR2 C3 C4 SING Y N 2 GR2 C2 C1 SING Y N 3 GR2 C4 C5 DOUB Y N 4 GR2 C1 C9 SING N N 5 GR2 C1 C6 DOUB Y N 6 GR2 C9 C8 SING N N 7 GR2 C5 C6 SING Y N 8 GR2 C6 C7 SING N N 9 GR2 C8 C7 SING N N 10 GR2 C8 C11 SING N N 11 GR2 C7 O2 SING N N 12 GR2 O3 C13 SING N N 13 GR2 O3 C12 SING N N 14 GR2 O5 C13 SING N N 15 GR2 O5 C16 SING N N 16 GR2 C13 C14 SING N N 17 GR2 C11 C12 DOUB N E 18 GR2 C11 C10 SING N N 19 GR2 O2 C10 SING N N 20 GR2 C16 O4 DOUB N N 21 GR2 C16 C15 SING N N 22 GR2 C14 C15 DOUB N N 23 GR2 C10 O1 DOUB N N 24 GR2 C15 C17 SING N N 25 GR2 C2 H1 SING N N 26 GR2 C3 H2 SING N N 27 GR2 C4 H3 SING N N 28 GR2 C5 H4 SING N N 29 GR2 C7 H5 SING N N 30 GR2 C8 H6 SING N N 31 GR2 C9 H7 SING N N 32 GR2 C9 H8 SING N N 33 GR2 C12 H9 SING N N 34 GR2 C13 H10 SING N N 35 GR2 C14 H11 SING N N 36 GR2 C17 H12 SING N N 37 GR2 C17 H13 SING N N 38 GR2 C17 H14 SING N N 39 # 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 GR2 SMILES ACDLabs 12.01 "c12CC3C(c1cccc2)OC(=O)C3=[C@H]OC4C=C(C)C(=O)O4" GR2 InChI InChI 1.03 "InChI=1S/C17H14O5/c1-9-6-14(21-16(9)18)20-8-13-12-7-10-4-2-3-5-11(10)15(12)22-17(13)19/h2-6,8,12,14-15H,7H2,1H3/b13-8+/t12-,14-,15-/m1/s1" GR2 InChIKey InChI 1.03 XHSDUVBUZOUAOQ-WJQMYRPNSA-N GR2 SMILES_CANONICAL CACTVS 3.385 "CC1=C[C@H](O\C=C2/[C@H]3Cc4ccccc4[C@H]3OC2=O)OC1=O" GR2 SMILES CACTVS 3.385 "CC1=C[CH](OC=C2[CH]3Cc4ccccc4[CH]3OC2=O)OC1=O" GR2 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC1=C[C@@H](OC1=O)O/C=C/2\[C@H]3Cc4ccccc4[C@H]3OC2=O" GR2 SMILES "OpenEye OEToolkits" 1.9.2 "CC1=CC(OC1=O)OC=C2C3Cc4ccccc4C3OC2=O" # 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 GR2 "SYSTEMATIC NAME" ACDLabs 12.01 "(3E,3aR,8bS)-3-({[(2R)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]oxy}methylidene)-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]furan-2-one" GR2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(3E,3aR,8bS)-3-[[(2R)-4-methyl-5-oxidanylidene-2H-furan-2-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GR2 "Create component" 2015-09-02 RCSB GR2 "Initial release" 2015-10-28 RCSB #