data_F08 # _chem_comp.id F08 _chem_comp.name "methyl 4-(4-oxo-4H-chromen-2-yl)benzoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H12 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-17 _chem_comp.pdbx_modified_date 2013-10-25 _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 280.275 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F08 _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 4L31 _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 F08 CAA CAA C 0 1 N N N -5.941 -11.792 -4.724 7.007 0.480 -0.002 CAA F08 1 F08 OAB OAB O 0 1 N N N -5.219 -11.349 -5.901 5.574 0.710 -0.002 OAB F08 2 F08 CAC CAC C 0 1 N N N -5.941 -10.436 -6.610 4.780 -0.378 -0.001 CAC F08 3 F08 OAD OAD O 0 1 N N N -6.277 -9.357 -6.102 5.272 -1.489 0.000 OAD F08 4 F08 CAE CAE C 0 1 Y N N -6.168 -10.727 -7.986 3.310 -0.221 -0.001 CAE F08 5 F08 CAJ CAJ C 0 1 Y N N -7.115 -10.028 -8.765 2.487 -1.350 0.000 CAJ F08 6 F08 CAI CAI C 0 1 Y N N -7.324 -10.322 -10.124 1.118 -1.203 0.001 CAI F08 7 F08 CAF CAF C 0 1 Y N N -5.456 -11.744 -8.628 2.745 1.056 0.004 CAF F08 8 F08 CAG CAG C 0 1 Y N N -5.618 -12.038 -9.988 1.376 1.203 0.004 CAG F08 9 F08 CAH CAH C 0 1 Y N N -6.558 -11.341 -10.779 0.552 0.074 -0.001 CAH F08 10 F08 CAK CAK C 0 1 N N N -6.671 -11.682 -12.168 -0.917 0.231 -0.001 CAK F08 11 F08 OAU OAU O 0 1 N N N -5.916 -12.794 -12.582 -1.683 -0.870 -0.000 OAU F08 12 F08 CAT CAT C 0 1 Y N N -5.766 -13.021 -13.934 -3.031 -0.812 0.000 CAT F08 13 F08 CAS CAS C 0 1 Y N N -4.869 -14.019 -14.352 -3.795 -1.973 0.001 CAS F08 14 F08 CAR CAR C 0 1 Y N N -4.678 -14.245 -15.726 -5.171 -1.891 0.000 CAR F08 15 F08 CAQ CAQ C 0 1 Y N N -5.405 -13.449 -16.629 -5.807 -0.658 -0.001 CAQ F08 16 F08 CAP CAP C 0 1 Y N N -6.319 -12.477 -16.199 -5.068 0.505 -0.001 CAP F08 17 F08 CAO CAO C 0 1 Y N N -6.537 -12.266 -14.863 -3.676 0.435 -0.001 CAO F08 18 F08 CAM CAM C 0 1 N N N -7.407 -11.258 -14.458 -2.846 1.656 -0.001 CAM F08 19 F08 OAN OAN O 0 1 N N N -8.129 -10.653 -15.266 -3.350 2.766 -0.002 OAN F08 20 F08 CAL CAL C 0 1 N N N -7.367 -10.898 -13.111 -1.439 1.486 0.004 CAL F08 21 F08 H1 H1 H 0 1 N N N -5.333 -12.526 -4.175 7.285 -0.086 -0.892 H1 F08 22 F08 H2 H2 H 0 1 N N N -6.148 -10.929 -4.075 7.529 1.437 -0.003 H2 F08 23 F08 H3 H3 H 0 1 N N N -6.890 -12.257 -5.030 7.285 -0.084 0.888 H3 F08 24 F08 H4 H4 H 0 1 N N N -7.697 -9.244 -8.303 2.924 -2.337 0.001 H4 F08 25 F08 H5 H5 H 0 1 N N N -8.070 -9.774 -10.680 0.482 -2.076 0.001 H5 F08 26 F08 H6 H6 H 0 1 N N N -4.752 -12.327 -8.052 3.381 1.929 0.007 H6 F08 27 F08 H7 H7 H 0 1 N N N -5.014 -12.811 -10.440 0.938 2.190 0.008 H7 F08 28 F08 H8 H8 H 0 1 N N N -4.331 -14.607 -13.623 -3.311 -2.938 0.001 H8 F08 29 F08 H9 H9 H 0 1 N N N -3.995 -15.005 -16.077 -5.760 -2.796 0.001 H9 F08 30 F08 H10 H10 H 0 1 N N N -5.254 -13.591 -17.689 -6.886 -0.609 -0.002 H10 F08 31 F08 H11 H11 H 0 1 N N N -6.857 -11.889 -16.928 -5.564 1.464 -0.002 H11 F08 32 F08 H12 H12 H 0 1 N N N -7.878 -10.004 -12.785 -0.787 2.347 0.004 H12 F08 33 # 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 F08 CAQ CAP DOUB Y N 1 F08 CAQ CAR SING Y N 2 F08 CAP CAO SING Y N 3 F08 CAR CAS DOUB Y N 4 F08 OAN CAM DOUB N N 5 F08 CAO CAM SING N N 6 F08 CAO CAT DOUB Y N 7 F08 CAM CAL SING N N 8 F08 CAS CAT SING Y N 9 F08 CAT OAU SING N N 10 F08 CAL CAK DOUB N N 11 F08 OAU CAK SING N N 12 F08 CAK CAH SING N N 13 F08 CAH CAI DOUB Y N 14 F08 CAH CAG SING Y N 15 F08 CAI CAJ SING Y N 16 F08 CAG CAF DOUB Y N 17 F08 CAJ CAE DOUB Y N 18 F08 CAF CAE SING Y N 19 F08 CAE CAC SING N N 20 F08 CAC OAD DOUB N N 21 F08 CAC OAB SING N N 22 F08 OAB CAA SING N N 23 F08 CAA H1 SING N N 24 F08 CAA H2 SING N N 25 F08 CAA H3 SING N N 26 F08 CAJ H4 SING N N 27 F08 CAI H5 SING N N 28 F08 CAF H6 SING N N 29 F08 CAG H7 SING N N 30 F08 CAS H8 SING N N 31 F08 CAR H9 SING N N 32 F08 CAQ H10 SING N N 33 F08 CAP H11 SING N N 34 F08 CAL H12 SING N N 35 # 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 F08 SMILES ACDLabs 12.01 "O=C(OC)c3ccc(C=2Oc1ccccc1C(=O)C=2)cc3" F08 InChI InChI 1.03 "InChI=1S/C17H12O4/c1-20-17(19)12-8-6-11(7-9-12)16-10-14(18)13-4-2-3-5-15(13)21-16/h2-10H,1H3" F08 InChIKey InChI 1.03 BDADRHKVFGYIRW-UHFFFAOYSA-N F08 SMILES_CANONICAL CACTVS 3.370 "COC(=O)c1ccc(cc1)C2=CC(=O)c3ccccc3O2" F08 SMILES CACTVS 3.370 "COC(=O)c1ccc(cc1)C2=CC(=O)c3ccccc3O2" F08 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COC(=O)c1ccc(cc1)C2=CC(=O)c3ccccc3O2" F08 SMILES "OpenEye OEToolkits" 1.7.6 "COC(=O)c1ccc(cc1)C2=CC(=O)c3ccccc3O2" # 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 F08 "SYSTEMATIC NAME" ACDLabs 12.01 "methyl 4-(4-oxo-4H-chromen-2-yl)benzoate" F08 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "methyl 4-(4-oxidanylidenechromen-2-yl)benzoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site F08 "Create component" 2013-06-17 RCSB F08 "Initial release" 2013-10-30 RCSB #