data_3AV # _chem_comp.id 3AV _chem_comp.name 6-methyl-2H-chromen-2-one _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H8 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-07-16 _chem_comp.pdbx_modified_date 2015-05-01 _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 160.169 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3AV _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 4TY8 _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 3AV C01 C1 C 0 1 N N N 7.068 -23.915 -22.915 3.957 0.497 -0.001 C01 3AV 1 3AV C02 C2 C 0 1 Y N N 3.242 -24.681 -21.146 -0.166 -0.670 -0.002 C02 3AV 2 3AV C03 C3 C 0 1 Y N N 3.516 -24.983 -22.475 0.835 -1.633 0.002 C03 3AV 3 3AV C04 C4 C 0 1 N N N 1.648 -24.687 -19.399 -2.446 -0.107 -0.000 C04 3AV 4 3AV C05 C5 C 0 1 N N N 3.942 -23.788 -19.020 -0.875 1.701 0.001 C05 3AV 5 3AV C06 C6 C 0 1 Y N N 5.476 -23.854 -20.944 1.536 1.062 0.000 C06 3AV 6 3AV C07 C7 C 0 1 N N N 2.685 -24.071 -18.541 -2.163 1.276 0.001 C07 3AV 7 3AV O01 O1 O 0 1 N N N 1.967 -24.980 -20.689 -1.468 -1.026 -0.002 O01 3AV 8 3AV C08 C8 C 0 1 Y N N 5.743 -24.171 -22.279 2.504 0.098 -0.002 C08 3AV 9 3AV C09 C9 C 0 1 Y N N 4.229 -24.101 -20.355 0.188 0.691 -0.001 C09 3AV 10 3AV C C10 C 0 1 Y N N 4.752 -24.739 -23.048 2.159 -1.246 0.002 C 3AV 11 3AV O O2 O 0 1 N N N 0.393 -24.969 -18.963 -3.606 -0.476 0.001 O 3AV 12 3AV H1 H1 H 0 1 N N N 7.074 -22.908 -23.358 4.308 0.591 1.027 H1 3AV 13 3AV H2 H2 H 0 1 N N N 7.859 -23.985 -22.154 4.543 -0.264 -0.516 H2 3AV 14 3AV H3 H3 H 0 1 N N N 7.248 -24.663 -23.701 4.072 1.452 -0.512 H3 3AV 15 3AV H4 H4 H 0 1 N N N 2.738 -25.423 -23.081 0.577 -2.682 0.005 H4 3AV 16 3AV H5 H5 H 0 1 N N N 4.689 -23.336 -18.384 -0.638 2.755 0.001 H5 3AV 17 3AV H6 H6 H 0 1 N N N 6.256 -23.404 -20.347 1.811 2.107 0.002 H6 3AV 18 3AV H7 H7 H 0 1 N N N 2.448 -23.838 -17.513 -2.970 1.993 0.003 H7 3AV 19 3AV H8 H8 H 0 1 N N N 4.936 -24.990 -24.082 2.935 -1.997 0.005 H8 3AV 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 3AV C C03 DOUB Y N 1 3AV C C08 SING Y N 2 3AV C01 C08 SING N N 3 3AV C03 C02 SING Y N 4 3AV C08 C06 DOUB Y N 5 3AV C02 O01 SING N N 6 3AV C02 C09 DOUB Y N 7 3AV C06 C09 SING Y N 8 3AV O01 C04 SING N N 9 3AV C09 C05 SING N N 10 3AV C04 O DOUB N N 11 3AV C04 C07 SING N N 12 3AV C05 C07 DOUB N N 13 3AV C01 H1 SING N N 14 3AV C01 H2 SING N N 15 3AV C01 H3 SING N N 16 3AV C03 H4 SING N N 17 3AV C05 H5 SING N N 18 3AV C06 H6 SING N N 19 3AV C07 H7 SING N N 20 3AV C H8 SING N N 21 # 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 3AV SMILES ACDLabs 12.01 "O=C2Oc1ccc(cc1C=C2)C" 3AV InChI InChI 1.03 "InChI=1S/C10H8O2/c1-7-2-4-9-8(6-7)3-5-10(11)12-9/h2-6H,1H3" 3AV InChIKey InChI 1.03 FXFYOPQLGGEACP-UHFFFAOYSA-N 3AV SMILES_CANONICAL CACTVS 3.385 "Cc1ccc2OC(=O)C=Cc2c1" 3AV SMILES CACTVS 3.385 "Cc1ccc2OC(=O)C=Cc2c1" 3AV SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1ccc2c(c1)C=CC(=O)O2" 3AV SMILES "OpenEye OEToolkits" 1.9.2 "Cc1ccc2c(c1)C=CC(=O)O2" # 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 3AV "SYSTEMATIC NAME" ACDLabs 12.01 6-methyl-2H-chromen-2-one 3AV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 6-methylchromen-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 3AV "Create component" 2014-07-16 RCSB 3AV "Modify descriptor" 2014-09-05 RCSB 3AV "Initial release" 2015-05-06 RCSB #