data_8MV # _chem_comp.id 8MV _chem_comp.name "(5-formylfuran-2-yl)methyl acetate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H8 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-17 _chem_comp.pdbx_modified_date 2017-03-10 _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 168.147 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8MV _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 5URC _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 8MV C1 C1 C 0 1 N N N 15.852 -11.392 -22.635 3.549 0.898 -0.327 C1 8MV 1 8MV C2 C2 C 0 1 Y N N 16.534 -10.518 -21.627 2.370 0.151 -0.113 C2 8MV 2 8MV C3 C3 C 0 1 Y N N 17.938 -10.545 -21.437 2.243 -0.953 0.707 C3 8MV 3 8MV C4 C4 C 0 1 Y N N 18.043 -9.566 -20.397 0.908 -1.367 0.615 C4 8MV 4 8MV C5 C5 C 0 1 Y N N 16.821 -9.063 -20.064 0.284 -0.522 -0.237 C5 8MV 5 8MV C7 C6 C 0 1 N N N 16.486 -8.022 -19.023 -1.168 -0.593 -0.632 C7 8MV 6 8MV C9 C7 C 0 1 N N N 16.348 -5.665 -19.343 -3.285 0.244 0.076 C9 8MV 7 8MV C11 C8 C 0 1 N N N 15.835 -5.254 -17.978 -4.171 1.048 0.992 C11 8MV 8 8MV O6 O1 O 0 1 Y N N 15.806 -9.619 -20.803 1.163 0.391 -0.668 O6 8MV 9 8MV O8 O2 O 0 1 N N N 17.143 -6.762 -19.371 -1.960 0.202 0.290 O8 8MV 10 8MV O10 O3 O 0 1 N N N 16.061 -5.018 -20.340 -3.766 -0.363 -0.852 O10 8MV 11 8MV H1 H1 H 0 1 N N N 16.039 -12.451 -22.540 3.536 1.748 -0.993 H1 8MV 12 8MV H4 H4 H 0 1 N N N 18.701 -11.129 -21.929 3.021 -1.408 1.303 H4 8MV 13 8MV H5 H5 H 0 1 N N N 18.972 -9.265 -19.936 0.461 -2.205 1.128 H5 8MV 14 8MV H6 H6 H 0 1 N N N 15.397 -7.872 -18.991 -1.289 -0.204 -1.643 H6 8MV 15 8MV H7 H7 H 0 1 N N N 16.839 -8.361 -18.038 -1.503 -1.629 -0.599 H7 8MV 16 8MV H8 H8 H 0 1 N N N 15.218 -4.348 -18.075 -3.562 1.521 1.763 H8 8MV 17 8MV H9 H9 H 0 1 N N N 15.228 -6.067 -17.555 -4.688 1.815 0.415 H9 8MV 18 8MV H10 H10 H 0 1 N N N 16.687 -5.048 -17.313 -4.903 0.389 1.459 H10 8MV 19 8MV O1 O4 O 0 1 N Y N 15.024 -11.025 -23.660 4.577 0.588 0.241 O1 8MV 20 # 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 8MV C1 C2 SING N N 1 8MV C2 C3 DOUB Y N 2 8MV C2 O6 SING Y N 3 8MV C3 C4 SING Y N 4 8MV O6 C5 SING Y N 5 8MV C4 C5 DOUB Y N 6 8MV O10 C9 DOUB N N 7 8MV C5 C7 SING N N 8 8MV O8 C9 SING N N 9 8MV O8 C7 SING N N 10 8MV C9 C11 SING N N 11 8MV C1 H1 SING N N 12 8MV C3 H4 SING N N 13 8MV C4 H5 SING N N 14 8MV C7 H6 SING N N 15 8MV C7 H7 SING N N 16 8MV C11 H8 SING N N 17 8MV C11 H9 SING N N 18 8MV C11 H10 SING N N 19 8MV C1 O1 DOUB N N 20 # 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 8MV SMILES ACDLabs 12.01 "C(c1ccc(COC(C)=O)o1)=O" 8MV InChI InChI 1.03 "InChI=1S/C8H8O4/c1-6(10)11-5-8-3-2-7(4-9)12-8/h2-4H,5H2,1H3" 8MV InChIKey InChI 1.03 QAVITTVTXPZTSE-UHFFFAOYSA-N 8MV SMILES_CANONICAL CACTVS 3.385 "CC(=O)OCc1oc(C=O)cc1" 8MV SMILES CACTVS 3.385 "CC(=O)OCc1oc(C=O)cc1" 8MV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)OCc1ccc(o1)C=O" 8MV SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)OCc1ccc(o1)C=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 8MV "SYSTEMATIC NAME" ACDLabs 12.01 "(5-formylfuran-2-yl)methyl acetate" 8MV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(5-methanoylfuran-2-yl)methyl 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 8MV "Create component" 2017-02-17 RCSB 8MV "Initial release" 2017-03-15 RCSB #