data_QX4 # _chem_comp.id QX4 _chem_comp.name 4-hydroxy-6-methyl-2H-1-benzopyran-2-one _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H8 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-01-10 _chem_comp.pdbx_modified_date 2020-05-01 _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 176.169 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QX4 _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 6VH6 _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 QX4 C10 C1 C 0 1 N N N -12.546 -31.393 -16.523 2.172 0.866 0.004 C10 QX4 1 QX4 C01 C2 C 0 1 N N N -6.544 -32.344 -15.104 -4.003 0.444 0.002 C01 QX4 2 QX4 C02 C3 C 0 1 Y N N -7.948 -31.796 -14.979 -2.574 -0.036 0.001 C02 QX4 3 QX4 C03 C4 C 0 1 Y N N -8.276 -30.902 -13.932 -2.304 -1.396 0.009 C03 QX4 4 QX4 C04 C5 C 0 1 Y N N -9.566 -30.377 -13.817 -1.003 -1.855 -0.004 C04 QX4 5 QX4 C05 C6 C 0 1 Y N N -10.515 -30.778 -14.740 0.051 -0.950 -0.001 C05 QX4 6 QX4 C06 C7 C 0 1 Y N N -10.250 -31.651 -15.784 -0.222 0.428 -0.009 C06 QX4 7 QX4 C07 C8 C 0 1 Y N N -8.948 -32.164 -15.902 -1.544 0.878 -0.008 C07 QX4 8 QX4 C08 C9 C 0 1 N N N -11.347 -31.976 -16.690 0.903 1.376 -0.000 C08 QX4 9 QX4 C11 C10 C 0 1 N N N -12.807 -30.447 -15.425 2.364 -0.524 0.001 C11 QX4 10 QX4 O09 O1 O 0 1 N N N -11.013 -32.758 -17.774 0.688 2.711 0.003 O09 QX4 11 QX4 O12 O2 O 0 1 N N N -13.867 -29.849 -15.257 3.500 -0.965 0.001 O12 QX4 12 QX4 O13 O3 O 0 1 N N N -11.777 -30.223 -14.559 1.331 -1.381 -0.002 O13 QX4 13 QX4 H101 H1 H 0 0 N N N -13.342 -31.625 -17.215 3.023 1.531 0.006 H101 QX4 14 QX4 H013 H2 H 0 0 N N N -5.943 -31.674 -15.737 -4.344 0.566 1.030 H013 QX4 15 QX4 H011 H3 H 0 0 N N N -6.087 -32.412 -14.106 -4.065 1.401 -0.517 H011 QX4 16 QX4 H012 H4 H 0 0 N N N -6.580 -33.344 -15.560 -4.632 -0.286 -0.506 H012 QX4 17 QX4 H031 H5 H 0 0 N N N -7.520 -30.622 -13.213 -3.120 -2.104 0.016 H031 QX4 18 QX4 H041 H6 H 0 0 N N N -9.815 -29.679 -13.031 -0.803 -2.916 0.002 H041 QX4 19 QX4 H071 H7 H 0 0 N N N -8.711 -32.845 -16.706 -1.757 1.937 -0.014 H071 QX4 20 QX4 H091 H8 H 0 0 N N N -10.118 -33.063 -17.681 1.498 3.240 0.009 H091 QX4 21 # # 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 QX4 O09 C08 SING N N 1 QX4 C08 C10 DOUB N N 2 QX4 C08 C06 SING N N 3 QX4 C10 C11 SING N N 4 QX4 C07 C06 DOUB Y N 5 QX4 C07 C02 SING Y N 6 QX4 C06 C05 SING Y N 7 QX4 C11 O12 DOUB N N 8 QX4 C11 O13 SING N N 9 QX4 C01 C02 SING N N 10 QX4 C02 C03 DOUB Y N 11 QX4 C05 O13 SING N N 12 QX4 C05 C04 DOUB Y N 13 QX4 C03 C04 SING Y N 14 QX4 C10 H101 SING N N 15 QX4 C01 H013 SING N N 16 QX4 C01 H011 SING N N 17 QX4 C01 H012 SING N N 18 QX4 C03 H031 SING N N 19 QX4 C04 H041 SING N N 20 QX4 C07 H071 SING N N 21 QX4 O09 H091 SING N N 22 # # 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 QX4 SMILES ACDLabs 12.01 "C=2C(=O)Oc1ccc(C)cc1C=2O" QX4 InChI InChI 1.03 "InChI=1S/C10H8O3/c1-6-2-3-9-7(4-6)8(11)5-10(12)13-9/h2-5,11H,1H3" QX4 InChIKey InChI 1.03 WIRGBZBGYNIZIB-UHFFFAOYSA-N QX4 SMILES_CANONICAL CACTVS 3.385 "Cc1ccc2OC(=O)C=C(O)c2c1" QX4 SMILES CACTVS 3.385 "Cc1ccc2OC(=O)C=C(O)c2c1" QX4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc2c(c1)C(=CC(=O)O2)O" QX4 SMILES "OpenEye OEToolkits" 2.0.7 "Cc1ccc2c(c1)C(=CC(=O)O2)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 QX4 "SYSTEMATIC NAME" ACDLabs 12.01 4-hydroxy-6-methyl-2H-1-benzopyran-2-one QX4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 6-methyl-4-oxidanyl-chromen-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 QX4 "Create component" 2020-01-10 RCSB QX4 "Initial release" 2020-05-06 RCSB ##