data_ZZ1 # _chem_comp.id ZZ1 _chem_comp.name 4-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 4-METHYLUMBELLIFERYL _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-03-24 _chem_comp.pdbx_modified_date 2020-06-17 _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 ZZ1 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2CIP _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 ZZ1 O8 O8 O 0 1 N N N 11.439 37.677 12.114 3.058 -1.197 0.000 O8 ZZ1 1 ZZ1 C8 C8 C 0 1 Y N N 12.169 38.016 13.094 1.967 -0.656 0.000 C8 ZZ1 2 ZZ1 O1 O1 O 0 1 Y N N 13.339 37.303 13.305 0.861 -1.415 0.000 O1 ZZ1 3 ZZ1 C11 C11 C 0 1 Y N N 14.220 37.578 14.319 -0.372 -0.864 0.000 C11 ZZ1 4 ZZ1 C10 C10 C 0 1 Y N N 15.377 36.816 14.452 -1.508 -1.664 0.000 C10 ZZ1 5 ZZ1 C1 C1 C 0 1 Y N N 16.327 37.122 15.447 -2.757 -1.080 0.000 C1 ZZ1 6 ZZ1 C2 C2 C 0 1 Y N N 16.073 38.170 16.311 -2.893 0.301 -0.001 C2 ZZ1 7 ZZ1 C3 C3 C 0 1 Y N N 14.910 38.941 16.174 -1.790 1.107 -0.001 C3 ZZ1 8 ZZ1 C4 C4 C 0 1 Y N N 13.979 38.657 15.173 -0.514 0.535 0.005 C4 ZZ1 9 ZZ1 C5 C5 C 0 1 Y N N 12.714 39.444 14.971 0.690 1.371 0.000 C5 ZZ1 10 ZZ1 C6 C6 C 0 1 N N N 12.379 40.608 15.869 0.588 2.875 0.000 C6 ZZ1 11 ZZ1 C7 C7 C 0 1 Y N N 11.853 39.092 13.936 1.899 0.754 0.000 C7 ZZ1 12 ZZ1 H10 H10 H 0 1 N N N 15.552 35.965 13.773 -1.413 -2.739 0.000 H10 ZZ1 13 ZZ1 H1 H1 H 0 1 N N N 17.257 36.535 15.535 -3.639 -1.704 0.000 H1 ZZ1 14 ZZ1 H2 H2 H 0 1 N N N 16.791 38.402 17.115 -3.879 0.743 -0.001 H2 ZZ1 15 ZZ1 H3 H3 H 0 1 N N N 14.729 39.782 16.865 -1.902 2.181 -0.002 H3 ZZ1 16 ZZ1 H6C1 1H6C H 0 0 N N N 13.069 40.890 16.698 1.589 3.307 0.000 H6C1 ZZ1 17 ZZ1 H6C2 2H6C H 0 0 N N N 11.363 40.442 16.297 0.051 3.202 -0.891 H6C2 ZZ1 18 ZZ1 H6C3 3H6C H 0 0 N N N 12.208 41.507 15.232 0.051 3.202 0.889 H6C3 ZZ1 19 ZZ1 H7 H7 H 0 1 N N N 10.921 39.660 13.778 2.806 1.340 0.000 H7 ZZ1 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 ZZ1 O8 C8 DOUB N N 1 ZZ1 C8 O1 SING Y N 2 ZZ1 C8 C7 SING Y N 3 ZZ1 O1 C11 SING Y N 4 ZZ1 C11 C10 DOUB Y N 5 ZZ1 C11 C4 SING Y N 6 ZZ1 C10 C1 SING Y N 7 ZZ1 C10 H10 SING N N 8 ZZ1 C1 C2 DOUB Y N 9 ZZ1 C1 H1 SING N N 10 ZZ1 C2 C3 SING Y N 11 ZZ1 C2 H2 SING N N 12 ZZ1 C3 C4 DOUB Y N 13 ZZ1 C3 H3 SING N N 14 ZZ1 C4 C5 SING Y N 15 ZZ1 C5 C6 SING N N 16 ZZ1 C5 C7 DOUB Y N 17 ZZ1 C6 H6C1 SING N N 18 ZZ1 C6 H6C2 SING N N 19 ZZ1 C6 H6C3 SING N N 20 ZZ1 C7 H7 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 ZZ1 SMILES ACDLabs 10.04 "O=C2Oc1ccccc1C(=C2)C" ZZ1 SMILES_CANONICAL CACTVS 3.341 "CC1=CC(=O)Oc2ccccc12" ZZ1 SMILES CACTVS 3.341 "CC1=CC(=O)Oc2ccccc12" ZZ1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1=CC(=O)Oc2c1cccc2" ZZ1 SMILES "OpenEye OEToolkits" 1.5.0 "CC1=CC(=O)Oc2c1cccc2" ZZ1 InChI InChI 1.03 "InChI=1S/C10H8O2/c1-7-6-10(11)12-9-5-3-2-4-8(7)9/h2-6H,1H3" ZZ1 InChIKey InChI 1.03 PSGQCCSGKGJLRL-UHFFFAOYSA-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 ZZ1 "SYSTEMATIC NAME" ACDLabs 10.04 4-methyl-2H-chromen-2-one ZZ1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-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 ZZ1 "Create component" 2006-03-24 RCSB ZZ1 "Modify descriptor" 2011-06-04 RCSB ZZ1 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id ZZ1 _pdbx_chem_comp_synonyms.name 4-METHYLUMBELLIFERYL _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##